Wall clock time and date at job start Fri Jan 17 2020 00:20:40 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 1.21924 * 1 3 3 O 1.21927 * 120.00063 * 2 1 4 4 C 1.50702 * 120.00426 * 180.02562 * 2 1 3 5 5 C 1.53005 * 109.46845 * 3.07813 * 4 2 1 6 6 H 1.09000 * 109.47313 * 54.16769 * 5 4 2 7 7 C 1.53003 * 109.46928 * 174.16729 * 5 4 2 8 8 C 1.53001 * 109.46816 * 185.15564 * 7 5 4 9 9 C 1.53002 * 109.46991 * 66.11140 * 8 7 5 10 10 C 1.53002 * 109.46640 * 179.97438 * 9 8 7 11 11 C 1.52995 * 109.47182 * 299.99799 * 10 9 8 12 12 C 1.53002 * 109.47169 * 60.00524 * 11 10 9 13 13 C 1.52995 * 109.46899 * 186.10981 * 8 7 5 14 14 N 1.46900 * 109.47213 * 294.16619 * 5 4 2 15 15 H 1.00904 * 109.46921 * 65.03800 * 14 5 4 16 16 H 1.00891 * 109.47324 * 185.04148 * 14 5 4 17 17 C 1.46899 * 109.47170 * 305.04162 * 14 5 4 18 18 C 1.50703 * 109.47190 * 185.22303 * 17 14 5 19 19 C 1.38366 * 119.87551 * 269.72195 * 18 17 14 20 20 C 1.37978 * 120.11728 * 179.76551 * 19 18 17 21 21 C 1.39396 * 119.87787 * 0.53243 * 20 19 18 22 Xx 1.56991 * 120.12292 * 179.70328 * 21 20 19 23 22 O 1.41998 * 120.00045 * 180.02562 * 22 21 20 24 23 O 1.42006 * 119.99986 * 0.02562 * 22 21 20 25 24 C 1.39392 * 119.75423 * 359.72431 * 21 20 19 26 25 C 1.37974 * 119.87970 * 359.97438 * 25 21 20 27 26 H 1.08995 * 109.46896 * 243.07845 * 4 2 1 28 27 H 1.08994 * 109.47310 * 123.07813 * 4 2 1 29 28 H 1.08997 * 109.46941 * 65.15485 * 7 5 4 30 29 H 1.08996 * 109.47082 * 305.15331 * 7 5 4 31 30 H 1.09002 * 109.46870 * 306.11164 * 8 7 5 32 31 H 1.08993 * 109.47308 * 60.00101 * 9 8 7 33 32 H 1.08997 * 109.46934 * 299.99421 * 9 8 7 34 33 H 1.09001 * 109.47199 * 180.02562 * 10 9 8 35 34 H 1.08995 * 109.47585 * 60.00145 * 10 9 8 36 35 H 1.09009 * 109.47207 * 180.02562 * 11 10 9 37 36 H 1.09002 * 109.47510 * 300.00048 * 11 10 9 38 37 H 1.09005 * 109.46999 * 59.99830 * 12 11 10 39 38 H 1.08999 * 109.47540 * 179.97438 * 12 11 10 40 39 H 1.08993 * 109.47354 * 299.99870 * 13 8 7 41 40 H 1.09005 * 109.47372 * 60.00301 * 13 8 7 42 41 H 1.08997 * 109.47295 * 305.22653 * 17 14 5 43 42 H 1.09007 * 109.47328 * 65.22380 * 17 14 5 44 43 H 1.07992 * 119.94336 * 0.02714 * 19 18 17 45 44 H 1.08000 * 120.06393 * 180.24025 * 20 19 18 46 45 H 0.96708 * 114.00223 * 179.97438 * 23 22 21 47 46 H 0.96704 * 113.99951 * 179.97438 * 24 22 21 48 47 H 1.08004 * 120.05690 * 179.97438 * 25 21 20 49 48 H 1.07999 * 119.93778 * 180.02562 * 26 25 21 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 -1.3051 -0.0006 5 6 0.9804 -2.4670 -0.0786 6 1 0.3264 -2.3291 -0.9396 7 6 1.7466 -3.7831 -0.2257 8 6 0.7552 -4.9300 -0.4325 9 6 0.0426 -4.7522 -1.7747 10 6 -0.9483 -5.8994 -1.9818 11 6 -0.1951 -7.2311 -1.9768 12 6 0.5176 -7.4089 -0.6346 13 6 1.5080 -6.2619 -0.4273 14 7 0.1733 -2.5048 1.1483 15 1 -0.3946 -1.6725 1.2030 16 1 -0.4230 -3.3185 1.1337 17 6 1.0612 -2.5693 2.3168 18 6 0.2357 -2.7372 3.5663 19 6 -0.2035 -1.6217 4.2573 20 6 -0.9637 -1.7696 5.3993 21 6 -1.2797 -3.0457 5.8627 22 8 -2.4584 -4.5219 7.6352 23 8 -2.5952 -2.0777 7.8734 24 6 -0.8301 -4.1659 5.1654 25 6 -0.0758 -4.0063 4.0212 26 1 2.5574 -1.3874 0.9156 27 1 2.6402 -1.3389 -0.8616 28 1 2.3309 -3.9661 0.6761 29 1 2.4144 -3.7207 -1.0849 30 1 0.0204 -4.9246 0.3726 31 1 0.7773 -4.7574 -2.5797 32 1 -0.4937 -3.8033 -1.7784 33 1 -1.4558 -5.7731 -2.9382 34 1 -1.6832 -5.8946 -1.1768 35 1 -0.9010 -8.0484 -2.1248 36 1 0.5398 -7.2360 -2.7818 37 1 -0.2173 -7.4041 0.1704 38 1 1.0539 -8.3578 -0.6308 39 1 2.2427 -6.2672 -1.2323 40 1 2.0157 -6.3886 0.5289 41 1 1.7385 -3.4168 2.2121 42 1 1.6399 -1.6480 2.3847 43 1 0.0456 -0.6336 3.8999 44 1 -1.3092 -0.8983 5.9358 45 1 -2.9898 -4.5286 8.4432 46 1 -3.1159 -2.2854 8.6613 47 1 -1.0718 -5.1569 5.5203 48 1 0.2726 -4.8735 3.4801 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018500229.mol2 49 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:20:40 Heat of formation + Delta-G solvation = 58.462413 kcal Electronic energy + Delta-G solvation = -28592.552256 eV Core-core repulsion = 24578.157209 eV Total energy + Delta-G solvation = -4014.395047 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.205 amu Computer time = 1.22 seconds Orbital eigenvalues (eV) -43.33336 -41.21477 -39.82371 -38.65930 -35.29903 -34.30181 -33.44813 -33.38774 -33.13694 -32.61939 -32.20334 -31.85533 -28.40629 -28.02610 -24.93618 -24.40540 -23.73536 -23.48690 -22.12127 -21.40541 -20.27851 -19.82511 -19.70132 -18.12911 -17.44939 -17.38673 -16.92170 -16.86320 -16.25738 -15.99885 -15.73271 -15.70830 -15.66313 -15.42172 -15.38697 -15.25902 -15.06293 -15.01183 -14.52323 -14.30258 -14.11595 -13.98553 -13.74644 -13.52610 -13.30902 -13.04678 -12.80888 -12.63542 -12.52596 -12.41131 -11.87352 -11.54315 -11.47481 -11.40831 -11.32517 -11.27800 -11.24122 -10.08729 -9.68459 -9.51912 -9.11288 -6.41618 -3.28690 -1.35882 -0.96616 0.37436 1.34376 1.82756 2.17666 2.24965 2.50013 2.59588 2.62752 2.74279 2.82699 2.96545 3.00877 3.07984 3.22917 3.29283 3.42829 3.43238 3.49379 3.59950 3.66138 3.72668 3.80871 3.81981 3.86076 3.88642 3.93916 4.01867 4.06590 4.10183 4.15590 4.18760 4.30545 4.32093 4.41050 4.45515 4.51188 4.59592 4.66379 4.69177 4.75390 4.80196 4.89163 4.92614 4.94950 5.07900 6.34001 6.52712 8.56778 8.85486 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.483 3.517 3 O -0.657 6.657 4 C -0.218 4.218 5 C 0.051 3.949 6 H 0.142 0.858 7 C -0.145 4.145 8 C -0.096 4.096 9 C -0.125 4.125 10 C -0.121 4.121 11 C -0.124 4.124 12 C -0.121 4.121 13 C -0.114 4.114 14 N -0.496 5.496 15 H 0.442 0.558 16 H 0.411 0.589 17 C 0.034 3.966 18 C -0.144 4.144 19 C -0.045 4.045 20 C -0.104 4.104 21 C 0.328 3.672 22 O -0.654 6.654 23 O -0.643 6.643 24 C -0.108 4.108 25 C -0.056 4.056 26 H 0.085 0.915 27 H 0.106 0.894 28 H 0.084 0.916 29 H 0.109 0.891 30 H 0.061 0.939 31 H 0.073 0.927 32 H 0.066 0.934 33 H 0.067 0.933 34 H 0.061 0.939 35 H 0.064 0.936 36 H 0.064 0.936 37 H 0.061 0.939 38 H 0.065 0.935 39 H 0.070 0.930 40 H 0.064 0.936 41 H 0.142 0.858 42 H 0.149 0.851 43 H 0.176 0.824 44 H 0.181 0.819 45 H 0.341 0.659 46 H 0.342 0.658 47 H 0.179 0.821 48 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.868 -13.952 -0.408 14.082 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 -0.619 6.619 2 C 0.318 3.682 3 O -0.568 6.568 4 C -0.258 4.258 5 C -0.051 4.051 6 H 0.160 0.840 7 C -0.183 4.183 8 C -0.115 4.115 9 C -0.163 4.163 10 C -0.159 4.159 11 C -0.162 4.162 12 C -0.159 4.159 13 C -0.151 4.151 14 N 0.003 4.997 15 H 0.285 0.715 16 H 0.243 0.757 17 C -0.089 4.089 18 C -0.145 4.145 19 C -0.063 4.063 20 C -0.122 4.122 21 C 0.315 3.685 22 O -0.483 6.483 23 O -0.472 6.472 24 C -0.126 4.126 25 C -0.074 4.074 26 H 0.103 0.897 27 H 0.125 0.875 28 H 0.102 0.898 29 H 0.127 0.873 30 H 0.080 0.920 31 H 0.092 0.908 32 H 0.085 0.915 33 H 0.086 0.914 34 H 0.080 0.920 35 H 0.082 0.918 36 H 0.083 0.917 37 H 0.080 0.920 38 H 0.084 0.916 39 H 0.089 0.911 40 H 0.083 0.917 41 H 0.160 0.840 42 H 0.167 0.833 43 H 0.193 0.807 44 H 0.198 0.802 45 H 0.177 0.823 46 H 0.179 0.821 47 H 0.196 0.804 48 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 2.805 -13.340 -1.659 13.732 hybrid contribution -1.369 -0.584 1.896 2.410 sum 1.436 -13.924 0.237 14.000 Atomic orbital electron populations 1.90584 1.17509 1.89491 1.64345 1.18265 0.86304 0.86354 0.77321 1.90833 1.73545 1.33363 1.59065 1.23551 0.99601 0.97446 1.05157 1.23236 0.96839 0.98946 0.86108 0.84003 1.22432 0.98975 0.91087 1.05776 1.21359 0.96694 0.95086 0.98367 1.21759 0.98976 0.98830 0.96690 1.21536 0.97644 0.94371 1.02321 1.21568 0.99607 0.97406 0.97568 1.21531 0.98286 0.98309 0.97740 1.21559 0.98049 0.93067 1.02440 1.44632 1.18441 1.22007 1.14612 0.71516 0.75725 1.22526 0.93880 1.11241 0.81242 1.20016 1.01975 0.94084 0.98375 1.21389 0.93456 1.00763 0.90703 1.21746 0.97328 0.97787 0.95325 1.28967 0.84101 0.92344 0.63086 1.93445 1.76955 1.31206 1.46721 1.93457 1.77002 1.29691 1.47048 1.21638 0.96799 1.01548 0.92594 1.21151 0.95499 0.97688 0.93079 0.89708 0.87524 0.89765 0.87278 0.92042 0.90799 0.91508 0.91435 0.91992 0.91760 0.91738 0.92005 0.91577 0.91109 0.91682 0.83991 0.83304 0.80664 0.80227 0.82278 0.82137 0.80432 0.81359 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -6.06 14.96 -20.23 -0.30 -6.37 16 2 C 0.48 3.79 7.90 36.01 0.28 4.07 16 3 O -0.66 -9.96 18.00 -20.23 -0.36 -10.32 16 4 C -0.22 0.41 4.89 -27.88 -0.14 0.28 16 5 C 0.05 -0.41 1.98 -67.71 -0.13 -0.55 16 6 H 0.14 -0.93 6.21 -51.93 -0.32 -1.25 16 7 C -0.15 1.50 4.03 -26.73 -0.11 1.39 16 8 C -0.10 0.97 2.07 -90.62 -0.19 0.78 16 9 C -0.13 0.94 4.99 -26.73 -0.13 0.80 16 10 C -0.12 0.74 5.92 -26.73 -0.16 0.58 16 11 C -0.12 0.68 5.92 -26.73 -0.16 0.52 16 12 C -0.12 0.81 5.92 -26.75 -0.16 0.65 16 13 C -0.11 0.95 5.20 -26.76 -0.14 0.81 16 14 N -0.50 5.70 1.72 -107.98 -0.19 5.52 16 15 H 0.44 -3.86 6.48 -39.29 -0.25 -4.12 16 16 H 0.41 -6.21 6.61 -39.30 -0.26 -6.47 16 17 C 0.03 -0.42 4.67 -4.98 -0.02 -0.44 16 18 C -0.14 1.61 5.35 -104.52 -0.56 1.05 16 19 C -0.04 0.39 9.68 -39.63 -0.38 0.00 16 20 C -0.10 0.56 9.75 -39.25 -0.38 0.18 16 21 C 0.33 -0.99 9.80 -38.72 -0.38 -1.37 16 22 O -0.65 -3.27 17.25 -57.73 -1.00 -4.26 16 23 O -0.64 -3.48 17.25 -57.73 -1.00 -4.48 16 24 C -0.11 0.74 9.75 -39.25 -0.38 0.36 16 25 C -0.06 0.63 9.68 -39.63 -0.38 0.24 16 26 H 0.08 -0.38 6.00 -51.93 -0.31 -0.69 16 27 H 0.11 -0.11 8.14 -51.93 -0.42 -0.53 16 28 H 0.08 -1.04 6.08 -51.93 -0.32 -1.36 16 29 H 0.11 -0.97 8.14 -51.93 -0.42 -1.39 16 30 H 0.06 -0.77 6.38 -51.93 -0.33 -1.10 16 31 H 0.07 -0.46 8.14 -51.93 -0.42 -0.89 16 32 H 0.07 -0.51 6.50 -51.93 -0.34 -0.84 16 33 H 0.07 -0.33 8.14 -51.93 -0.42 -0.75 16 34 H 0.06 -0.41 8.14 -51.93 -0.42 -0.83 16 35 H 0.06 -0.30 8.14 -51.92 -0.42 -0.72 16 36 H 0.06 -0.30 8.14 -51.93 -0.42 -0.72 16 37 H 0.06 -0.44 8.14 -51.93 -0.42 -0.86 16 38 H 0.07 -0.38 8.14 -51.93 -0.42 -0.80 16 39 H 0.07 -0.50 8.14 -51.93 -0.42 -0.92 16 40 H 0.06 -0.60 8.14 -51.93 -0.42 -1.02 16 41 H 0.14 -2.16 5.90 -51.93 -0.31 -2.47 16 42 H 0.15 -1.59 6.21 -51.93 -0.32 -1.92 16 43 H 0.18 -1.63 8.06 -52.49 -0.42 -2.06 16 44 H 0.18 -0.77 7.77 -52.49 -0.41 -1.18 16 45 H 0.34 0.95 8.90 45.56 0.41 1.35 16 46 H 0.34 1.02 8.90 45.56 0.41 1.43 16 47 H 0.18 -1.13 7.77 -52.48 -0.41 -1.54 16 48 H 0.17 -2.50 8.06 -52.49 -0.42 -2.92 16 LS Contribution 372.08 15.07 5.61 5.61 Total: 0.00 -30.50 372.08 -9.02 -39.52 By element: Atomic # 1 Polarization: -26.31 SS G_CDS: -8.26 Total: -34.58 kcal Atomic # 6 Polarization: 12.88 SS G_CDS: -3.52 Total: 9.36 kcal Atomic # 7 Polarization: 5.70 SS G_CDS: -0.19 Total: 5.52 kcal Atomic # 8 Polarization: -22.77 SS G_CDS: -2.66 Total: -25.43 kcal Total LS contribution 5.61 Total: 5.61 kcal Total: -30.50 -9.02 -39.52 kcal The number of atoms in the molecule is 48 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. REAL300018500229.mol2 49 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 97.986 kcal (2) G-P(sol) polarization free energy of solvation -30.500 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.023 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.523 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.462 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.22 seconds