Wall clock time and date at job start Thu Jan 16 2020 23:34:29 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21921 * 1 3 3 O 1.21926 * 120.00082 * 2 1 4 4 C 1.50700 * 120.00574 * 180.02562 * 2 1 3 5 5 C 1.53005 * 109.46531 * 359.97438 * 4 2 1 6 6 C 1.52999 * 109.46996 * 185.18233 * 5 4 2 7 7 C 1.52995 * 109.47357 * 175.54213 * 6 5 4 8 8 C 1.53005 * 109.47156 * 296.51473 * 7 6 5 9 9 C 1.53003 * 109.46917 * 293.69317 * 8 7 6 10 10 C 1.52997 * 109.47150 * 179.97438 * 9 8 7 11 11 C 1.52996 * 109.47298 * 59.99827 * 10 9 8 12 12 C 1.53003 * 109.47161 * 300.00166 * 11 10 9 13 13 C 1.52990 * 109.47189 * 173.69419 * 8 7 6 14 14 N 1.46903 * 109.47453 * 295.54516 * 6 5 4 15 15 H 1.00902 * 109.47172 * 53.75336 * 14 6 5 16 16 H 1.00897 * 109.46684 * 293.75453 * 14 6 5 17 17 C 1.46900 * 109.47431 * 173.75817 * 14 6 5 18 18 C 1.50699 * 109.47209 * 177.83790 * 17 14 6 19 19 C 1.37952 * 120.05817 * 259.72343 * 18 17 14 20 20 C 1.38395 * 120.11841 * 179.72264 * 19 18 17 21 21 C 1.38348 * 120.24371 * 0.55559 * 20 19 18 22 22 C 1.38000 * 120.12310 * 359.71875 * 21 20 19 23 23 C 1.39372 * 119.87240 * 0.02562 * 22 21 20 24 Xx 1.57000 * 120.11518 * 180.02562 * 23 22 21 25 24 O 1.42002 * 119.99806 * 179.97438 * 24 23 22 26 25 O 1.42003 * 120.00220 * 359.97438 * 24 23 22 27 26 H 1.08998 * 109.47557 * 239.99994 * 4 2 1 28 27 H 1.08995 * 109.47316 * 119.99261 * 4 2 1 29 28 H 1.08997 * 109.46916 * 65.18944 * 5 4 2 30 29 H 1.08993 * 109.47443 * 305.18023 * 5 4 2 31 30 H 1.09006 * 109.46985 * 55.54412 * 6 5 4 32 31 H 1.09002 * 109.47245 * 56.51042 * 7 6 5 33 32 H 1.08998 * 109.47482 * 176.51800 * 7 6 5 34 33 H 1.09004 * 109.46977 * 53.69031 * 8 7 6 35 34 H 1.08996 * 109.47254 * 299.99913 * 9 8 7 36 35 H 1.09006 * 109.46992 * 59.99832 * 9 8 7 37 36 H 1.09004 * 109.46870 * 299.99791 * 10 9 8 38 37 H 1.09003 * 109.47387 * 180.02562 * 10 9 8 39 38 H 1.09001 * 109.47663 * 180.02562 * 11 10 9 40 39 H 1.09004 * 109.47190 * 60.00160 * 11 10 9 41 40 H 1.08996 * 109.47254 * 299.99819 * 12 11 10 42 41 H 1.09000 * 109.46917 * 179.97438 * 12 11 10 43 42 H 1.09006 * 109.47430 * 299.99660 * 13 8 7 44 43 H 1.09004 * 109.47477 * 59.99918 * 13 8 7 45 44 H 1.09002 * 109.46993 * 57.83488 * 17 14 6 46 45 H 1.09001 * 109.46483 * 297.83599 * 17 14 6 47 46 H 1.07997 * 119.94203 * 359.97438 * 19 18 17 48 47 H 1.07998 * 119.87506 * 180.27601 * 20 19 18 49 48 H 1.07998 * 119.94134 * 179.74903 * 21 20 19 50 49 H 1.08001 * 120.06036 * 179.97438 * 22 21 20 51 50 H 0.96706 * 114.00001 * 180.02562 * 25 24 23 52 51 H 0.96701 * 113.99763 * 180.02562 * 26 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 0.9786 -2.4680 -0.0005 6 6 1.7391 -3.7892 0.1292 7 6 0.7411 -4.9434 0.2412 8 6 -0.0807 -4.7846 1.5219 9 6 0.8317 -4.9565 2.7380 10 6 0.0100 -4.7971 4.0187 11 6 -1.0914 -5.8584 4.0535 12 6 -2.0039 -5.6865 2.8374 13 6 -1.1817 -5.8463 1.5563 14 7 2.5845 -3.9860 -1.0559 15 1 3.1721 -3.1765 -1.1881 16 1 2.0001 -4.1137 -1.8684 17 6 3.4252 -5.1756 -0.8657 18 6 4.2539 -5.4081 -2.1028 19 6 3.8685 -6.3601 -3.0237 20 6 4.6255 -6.5707 -4.1630 21 6 5.7780 -5.8366 -4.3794 22 6 6.1759 -4.8856 -3.4620 23 6 5.4145 -4.6658 -2.3155 24 8 5.0836 -3.3625 -0.1013 25 8 7.0438 -2.8296 -1.4880 26 1 2.5995 -1.3632 0.8893 27 1 2.5994 -1.3624 -0.8906 28 1 0.4144 -2.4637 -0.9330 29 1 0.2928 -2.3596 0.8397 30 1 2.3649 -3.7621 1.0214 31 1 0.0750 -4.9327 -0.6216 32 1 1.2816 -5.8895 0.2713 33 1 -0.5318 -3.7925 1.5435 34 1 1.2828 -5.9485 2.7164 35 1 1.6162 -4.2001 2.7135 36 1 -0.4407 -3.8049 4.0401 37 1 0.6602 -4.9192 4.8851 38 1 -1.6771 -5.7446 4.9657 39 1 -0.6407 -6.8507 4.0321 40 1 -2.4546 -4.6943 2.8587 41 1 -2.7883 -6.4429 2.8619 42 1 -1.8319 -5.7238 0.6899 43 1 -0.7307 -6.8384 1.5347 44 1 2.7911 -6.0435 -0.6847 45 1 4.0838 -5.0220 -0.0108 46 1 2.9723 -6.9393 -2.8574 47 1 4.3177 -7.3139 -4.8836 48 1 6.3672 -6.0078 -5.2682 49 1 7.0761 -4.3135 -3.6317 50 1 5.4378 -2.6782 0.4830 51 1 7.2372 -2.1896 -0.7893 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018112757.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:34:29 Heat of formation + Delta-G solvation = 63.138822 kcal Electronic energy + Delta-G solvation = -31048.895148 eV Core-core repulsion = 26879.165266 eV Total energy + Delta-G solvation = -4169.729882 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 322.220 amu Computer time = 2.67 seconds Orbital eigenvalues (eV) -43.13178 -41.35223 -39.71012 -38.30520 -35.95564 -33.96284 -33.68062 -33.49211 -33.03964 -32.97553 -32.65104 -31.90229 -29.44463 -28.38479 -25.62327 -24.85862 -24.24804 -23.68909 -23.33404 -22.27479 -20.91740 -20.31076 -19.26186 -18.86956 -18.49259 -17.91859 -17.61789 -16.92417 -16.54186 -16.32122 -16.25740 -15.78727 -15.62750 -15.51597 -15.44281 -15.27317 -15.20677 -15.12132 -14.81620 -14.57685 -14.27825 -14.18341 -13.96554 -13.61834 -13.36058 -13.29577 -13.22537 -13.06050 -12.67178 -12.26102 -12.13648 -12.05364 -11.93638 -11.70561 -11.62539 -11.61865 -11.51226 -11.47474 -11.29770 -11.15527 -10.47211 -8.78258 -8.65836 -8.28945 -6.85906 -3.75389 -1.57033 -1.26717 0.24203 1.13870 1.57595 1.94018 2.10314 2.30130 2.44161 2.61950 2.70947 2.76564 2.82507 3.00593 3.13102 3.21471 3.26021 3.45553 3.46515 3.52588 3.53731 3.66892 3.81786 3.84259 3.88658 3.93805 4.04348 4.05878 4.10554 4.16705 4.20516 4.21884 4.35738 4.37673 4.41270 4.45211 4.47187 4.61003 4.77719 4.80832 4.85445 5.01496 5.05828 5.06032 5.16929 5.19248 5.35108 5.45926 5.47402 5.60088 5.92515 6.24886 9.43331 9.73558 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.489 3.511 3 O -0.688 6.688 4 C -0.196 4.196 5 C -0.117 4.117 6 C 0.024 3.976 7 C -0.135 4.135 8 C -0.089 4.089 9 C -0.118 4.118 10 C -0.123 4.123 11 C -0.120 4.120 12 C -0.123 4.123 13 C -0.111 4.111 14 N -0.497 5.497 15 H 0.437 0.563 16 H 0.413 0.587 17 C 0.042 3.958 18 C -0.138 4.138 19 C -0.061 4.061 20 C -0.106 4.106 21 C -0.047 4.047 22 C -0.109 4.109 23 C 0.310 3.690 24 O -0.716 6.716 25 O -0.585 6.585 26 H 0.070 0.930 27 H 0.051 0.949 28 H 0.081 0.919 29 H 0.114 0.886 30 H 0.138 0.862 31 H 0.087 0.913 32 H 0.079 0.921 33 H 0.093 0.907 34 H 0.062 0.938 35 H 0.063 0.937 36 H 0.068 0.932 37 H 0.064 0.936 38 H 0.063 0.937 39 H 0.060 0.940 40 H 0.067 0.933 41 H 0.064 0.936 42 H 0.065 0.935 43 H 0.061 0.939 44 H 0.139 0.861 45 H 0.169 0.831 46 H 0.173 0.827 47 H 0.166 0.834 48 H 0.174 0.826 49 H 0.180 0.820 50 H 0.349 0.651 51 H 0.356 0.644 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.750 -26.631 -9.026 28.918 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.606 6.606 2 C 0.323 3.677 3 O -0.604 6.604 4 C -0.236 4.236 5 C -0.154 4.154 6 C -0.078 4.078 7 C -0.172 4.172 8 C -0.108 4.108 9 C -0.156 4.156 10 C -0.161 4.161 11 C -0.158 4.158 12 C -0.161 4.161 13 C -0.148 4.148 14 N 0.007 4.993 15 H 0.277 0.723 16 H 0.244 0.756 17 C -0.080 4.080 18 C -0.139 4.139 19 C -0.079 4.079 20 C -0.124 4.124 21 C -0.065 4.065 22 C -0.127 4.127 23 C 0.297 3.703 24 O -0.549 6.549 25 O -0.414 6.414 26 H 0.089 0.911 27 H 0.069 0.931 28 H 0.100 0.900 29 H 0.132 0.868 30 H 0.155 0.845 31 H 0.105 0.895 32 H 0.097 0.903 33 H 0.111 0.889 34 H 0.081 0.919 35 H 0.081 0.919 36 H 0.086 0.914 37 H 0.083 0.917 38 H 0.082 0.918 39 H 0.078 0.922 40 H 0.086 0.914 41 H 0.082 0.918 42 H 0.084 0.916 43 H 0.080 0.920 44 H 0.157 0.843 45 H 0.186 0.814 46 H 0.190 0.810 47 H 0.183 0.817 48 H 0.191 0.809 49 H 0.198 0.802 50 H 0.188 0.812 51 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 6.180 -27.392 -9.691 29.705 hybrid contribution 1.128 1.381 1.054 2.071 sum 7.307 -26.010 -8.637 28.364 Atomic orbital electron populations 1.90684 1.17521 1.90157 1.62213 1.18087 0.86461 0.86004 0.77134 1.90726 1.73916 1.33893 1.61818 1.22860 0.99136 1.00794 1.00776 1.21989 0.98872 0.88093 1.06454 1.23861 0.94846 1.01572 0.87551 1.22216 0.97587 0.95545 1.01902 1.21264 0.95730 1.01767 0.92020 1.21682 0.97771 1.01581 0.94532 1.21535 0.97478 0.99893 0.97180 1.21541 0.97066 0.98907 0.98281 1.21555 0.97870 1.02512 0.94125 1.21552 0.96701 0.98074 0.98488 1.44650 1.18093 1.18339 1.18226 0.72328 0.75646 1.22576 0.95970 0.89425 1.00031 1.20171 0.95484 0.98855 0.99403 1.21516 1.00884 0.94222 0.91262 1.21862 0.93753 0.99318 0.97439 1.21671 0.96311 0.90822 0.97650 1.21930 1.03065 0.98380 0.89305 1.29061 0.90688 0.76326 0.74222 1.93033 1.55522 1.59942 1.46359 1.93402 1.44695 1.60733 1.42563 0.91135 0.93070 0.90034 0.86765 0.84481 0.89451 0.90291 0.88933 0.91892 0.91865 0.91369 0.91750 0.91807 0.92157 0.91446 0.91754 0.91638 0.92002 0.84327 0.81405 0.80965 0.81671 0.80900 0.80241 0.81179 0.80576 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.69 -14.34 16.81 -20.23 -0.34 -14.68 16 2 C 0.49 8.73 8.05 36.01 0.29 9.02 16 3 O -0.69 -16.11 18.00 -20.23 -0.36 -16.47 16 4 C -0.20 -1.19 5.40 -27.88 -0.15 -1.34 16 5 C -0.12 0.05 4.08 -26.73 -0.11 -0.06 16 6 C 0.02 -0.19 1.82 -67.71 -0.12 -0.31 16 7 C -0.13 1.27 4.04 -26.73 -0.11 1.16 16 8 C -0.09 0.47 2.05 -90.62 -0.19 0.28 16 9 C -0.12 0.53 4.98 -26.73 -0.13 0.40 16 10 C -0.12 0.26 5.92 -26.73 -0.16 0.10 16 11 C -0.12 0.28 5.92 -26.73 -0.16 0.12 16 12 C -0.12 0.31 5.93 -26.70 -0.16 0.15 16 13 C -0.11 0.52 5.21 -26.71 -0.14 0.38 16 14 N -0.50 5.76 1.45 -107.99 -0.16 5.60 16 15 H 0.44 -3.83 5.16 -39.29 -0.20 -4.03 16 16 H 0.41 -6.20 8.55 -39.29 -0.34 -6.53 16 17 C 0.04 -0.53 4.44 -4.98 -0.02 -0.55 16 18 C -0.14 1.65 5.38 -104.29 -0.56 1.09 16 19 C -0.06 0.85 9.66 -39.63 -0.38 0.47 16 20 C -0.11 1.41 10.04 -39.48 -0.40 1.01 16 21 C -0.05 0.55 10.03 -39.63 -0.40 0.15 16 22 C -0.11 0.99 9.75 -39.25 -0.38 0.60 16 23 C 0.31 -2.46 9.76 -38.73 -0.38 -2.84 16 24 O -0.72 2.30 12.32 -57.73 -0.71 1.59 16 25 O -0.58 -0.44 17.25 -57.73 -1.00 -1.43 16 26 H 0.07 0.38 8.14 -51.93 -0.42 -0.04 16 27 H 0.05 0.18 6.83 -51.93 -0.35 -0.18 16 28 H 0.08 -0.05 8.14 -51.93 -0.42 -0.47 16 29 H 0.11 0.27 5.99 -51.93 -0.31 -0.04 16 30 H 0.14 -1.03 6.40 -51.93 -0.33 -1.36 16 31 H 0.09 -0.91 8.14 -51.93 -0.42 -1.33 16 32 H 0.08 -0.97 6.24 -51.93 -0.32 -1.29 16 33 H 0.09 -0.23 6.15 -51.93 -0.32 -0.55 16 34 H 0.06 -0.35 8.14 -51.93 -0.42 -0.77 16 35 H 0.06 -0.27 6.54 -51.93 -0.34 -0.61 16 36 H 0.07 -0.04 8.14 -51.93 -0.42 -0.46 16 37 H 0.06 -0.12 8.14 -51.93 -0.42 -0.55 16 38 H 0.06 -0.10 8.14 -51.93 -0.42 -0.52 16 39 H 0.06 -0.17 8.14 -51.93 -0.42 -0.59 16 40 H 0.07 -0.08 8.14 -51.93 -0.42 -0.50 16 41 H 0.06 -0.16 8.14 -51.93 -0.42 -0.58 16 42 H 0.06 -0.31 8.14 -51.93 -0.42 -0.73 16 43 H 0.06 -0.34 8.14 -51.93 -0.42 -0.76 16 44 H 0.14 -2.24 6.02 -51.93 -0.31 -2.56 16 45 H 0.17 -1.71 5.77 -51.93 -0.30 -2.01 16 46 H 0.17 -2.96 8.03 -52.49 -0.42 -3.38 16 47 H 0.17 -2.48 8.06 -52.49 -0.42 -2.91 16 48 H 0.17 -2.36 8.06 -52.49 -0.42 -2.78 16 49 H 0.18 -1.45 7.77 -52.49 -0.41 -1.85 16 50 H 0.35 -0.77 8.90 45.56 0.41 -0.37 16 51 H 0.36 -0.31 8.90 45.56 0.41 0.10 16 LS Contribution 389.37 15.07 5.87 5.87 Total: 0.00 -37.92 389.37 -9.42 -47.35 By element: Atomic # 1 Polarization: -28.60 SS G_CDS: -9.07 Total: -37.66 kcal Atomic # 6 Polarization: 13.49 SS G_CDS: -3.65 Total: 9.84 kcal Atomic # 7 Polarization: 5.76 SS G_CDS: -0.16 Total: 5.60 kcal Atomic # 8 Polarization: -28.58 SS G_CDS: -2.41 Total: -30.99 kcal Total LS contribution 5.87 Total: 5.87 kcal Total: -37.92 -9.42 -47.35 kcal The number of atoms in the molecule is 51 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300018112757.mol2 52 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 110.486 kcal (2) G-P(sol) polarization free energy of solvation -37.924 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 72.562 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.424 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.347 kcal (6) G-S(sol) free energy of system = (1) + (5) 63.139 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.67 seconds