Wall clock time and date at job start Wed Jan 15 2020 14:26:57 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= -1 * 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 C 2 2 C 1.52992 * 1 3 3 N 1.46499 * 109.47392 * 2 1 4 4 C 1.46500 * 120.00173 * 93.75541 * 3 2 1 5 5 C 1.53004 * 109.46713 * 90.00503 * 4 3 2 6 6 N 1.46506 * 109.47200 * 180.02562 * 5 4 3 7 7 C 1.34771 * 120.00156 * 180.02562 * 6 5 4 8 8 O 1.21275 * 119.99912 * 359.97438 * 7 6 5 9 9 C 1.50700 * 120.00106 * 179.97438 * 7 6 5 10 10 C 1.52996 * 109.47266 * 179.97438 * 9 7 6 11 11 O 1.42658 * 109.50225 * 294.89472 * 10 9 7 12 Xx 1.42109 * 108.78206 * 240.01286 * 11 10 9 13 12 O 1.42004 * 126.47697 * 180.02562 * 12 11 10 14 13 C 1.57022 * 107.04511 * 0.02562 * 12 11 10 15 14 C 1.39093 * 132.97621 * 180.02562 * 14 12 11 16 15 C 1.38061 * 119.71382 * 180.25175 * 15 14 12 17 16 C 1.38403 * 120.05644 * 359.52955 * 16 15 14 18 17 C 1.38367 * 120.37469 * 0.44857 * 17 16 15 19 18 C 1.37974 * 120.07858 * 359.78697 * 18 17 16 20 19 C 1.34771 * 120.00188 * 273.76390 * 3 2 1 21 20 O 1.21594 * 120.00788 * 185.34975 * 20 3 2 22 21 C 1.47518 * 119.99979 * 5.34675 * 20 3 2 23 22 N 1.31172 * 122.57610 * 5.31127 * 22 20 3 24 23 S 1.56198 * 108.93727 * 179.88984 * 23 22 20 25 24 N 1.69339 * 97.39677 * 0.32959 * 24 23 22 26 25 C 1.30928 * 106.29892 * 359.80684 * 25 24 23 27 26 O 1.35795 * 123.73617 * 179.97438 * 26 25 24 28 27 H 1.09000 * 109.47291 * 60.00357 * 1 2 3 29 28 H 1.08998 * 109.47069 * 180.02562 * 1 2 3 30 29 H 1.09006 * 109.47187 * 299.99961 * 1 2 3 31 30 H 1.08995 * 109.47589 * 239.99851 * 2 1 3 32 31 H 1.09010 * 109.47234 * 119.99648 * 2 1 3 33 32 H 1.08997 * 109.47361 * 330.00863 * 4 3 2 34 33 H 1.08995 * 109.47550 * 210.00441 * 4 3 2 35 34 H 1.08997 * 109.46913 * 60.00086 * 5 4 3 36 35 H 1.09001 * 109.47224 * 299.99824 * 5 4 3 37 36 H 0.97004 * 119.99366 * 0.02562 * 6 5 4 38 37 H 1.09005 * 109.47102 * 59.99721 * 9 7 6 39 38 H 1.09002 * 109.46792 * 300.00400 * 9 7 6 40 39 H 1.09001 * 109.49947 * 54.92648 * 10 9 7 41 40 H 0.96702 * 114.00263 * 359.97438 * 13 12 11 42 41 H 1.08001 * 120.14180 * 359.96714 * 15 14 12 43 42 H 1.08003 * 119.97227 * 179.72178 * 16 15 14 44 43 H 1.07995 * 119.80658 * 180.21820 * 17 16 15 45 44 H 1.08003 * 119.95763 * 179.76283 * 18 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5299 0.0000 0.0000 3 7 2.0183 1.3812 0.0000 4 6 2.3409 2.0441 1.2660 5 6 3.8103 1.7951 1.6121 6 7 4.1328 2.4575 2.8784 7 6 5.3794 2.3745 3.3840 8 8 6.2340 1.7511 2.7909 9 6 5.7113 3.0564 4.6863 10 6 7.1806 2.8073 5.0324 11 8 7.3835 1.4162 5.2752 12 8 8.1865 0.0185 7.2340 13 6 7.9616 2.6799 7.2404 14 6 8.3605 3.1342 8.4931 15 6 8.3360 4.4864 8.7703 16 6 7.9253 5.3854 7.8014 17 6 7.5283 4.9368 6.5541 18 6 7.5440 3.5873 6.2673 19 6 2.1707 2.0421 -1.1646 20 8 2.6670 3.1521 -1.1735 21 6 1.7356 1.4187 -2.4288 22 7 1.1033 0.2702 -2.4690 23 16 0.7943 -0.0866 -3.9580 24 7 1.5014 1.2819 -4.6613 25 6 1.9700 2.0022 -3.6734 26 8 2.6135 3.1860 -3.8423 27 1 -0.3634 0.5138 -0.8900 28 1 -0.3633 -1.0276 0.0005 29 1 -0.3634 0.5139 0.8900 30 1 1.8933 -0.5138 -0.8899 31 1 1.8933 -0.5138 0.8901 32 1 1.7081 1.6430 2.0577 33 1 2.1669 3.1158 1.1697 34 1 4.4430 2.1962 0.8203 35 1 3.9843 0.7234 1.7085 36 1 3.4491 2.9558 3.3529 37 1 5.0787 2.6550 5.4781 38 1 5.5368 4.1280 4.5900 39 1 7.8094 3.1265 4.2012 40 1 8.0565 -0.7581 6.6727 41 1 8.6836 2.4317 9.2471 42 1 8.6406 4.8434 9.7430 43 1 7.9111 6.4426 8.0214 44 1 7.2054 5.6439 5.8043 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=-1 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 REAL300032532146.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:26:57 Heat of formation + Delta-G solvation = 83.199607 kcal Electronic energy + Delta-G solvation = -33146.237205 eV Core-core repulsion = 28235.169820 eV Total energy + Delta-G solvation = -4911.067385 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 8.18 seconds Orbital eigenvalues (eV) -40.36301 -40.00543 -39.42760 -37.79821 -36.08987 -35.67354 -34.62345 -32.71119 -31.98391 -31.81872 -31.20575 -30.96226 -30.16698 -29.95114 -28.33135 -25.59993 -24.62832 -23.26548 -22.93030 -22.61763 -21.32592 -20.42377 -19.73505 -18.46722 -17.93964 -17.57605 -16.80612 -16.52351 -16.34027 -16.19667 -15.66360 -15.42410 -15.23294 -14.95580 -14.70617 -14.45272 -14.33074 -13.94537 -13.90156 -13.66816 -13.47450 -13.40620 -13.26741 -13.18769 -12.95330 -12.92415 -12.20917 -12.06601 -11.90993 -11.73455 -11.67603 -11.47499 -11.18943 -11.02074 -10.35035 -10.33024 -10.22555 -10.13691 -9.95402 -9.84898 -9.40645 -9.30791 -9.13406 -9.01730 -8.79453 -8.60870 -8.38130 -7.72384 -6.35019 -5.76808 -2.02156 0.23515 0.28533 1.38542 2.50521 2.67299 2.73833 2.94212 3.18141 3.41726 3.57334 3.73678 3.85664 4.08288 4.26746 4.29036 4.42669 4.59907 4.70565 4.88061 4.90839 4.95494 4.98558 5.06697 5.22232 5.28584 5.29647 5.41170 5.43352 5.47453 5.53158 5.68275 5.70323 5.72423 5.76524 5.83226 5.98386 6.00464 6.12602 6.30868 6.39153 6.42516 6.49849 6.61540 6.95494 7.46476 7.49359 7.69335 8.26848 8.30158 8.78210 9.14598 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.018650 B = 0.001631 C = 0.001578 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1500.994284 B =17167.204930 C =17744.793073 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C 0.114 3.886 3 N -0.608 5.608 4 C 0.114 3.886 5 C 0.103 3.897 6 N -0.730 5.730 7 C 0.516 3.484 8 O -0.524 6.524 9 C -0.157 4.157 10 C 0.132 3.868 11 O -0.395 6.395 12 O -0.620 6.620 13 C 0.239 3.761 14 C -0.125 4.125 15 C -0.085 4.085 16 C -0.108 4.108 17 C -0.096 4.096 18 C -0.079 4.079 19 C 0.602 3.398 20 O -0.498 6.498 21 C -0.039 4.039 22 N -0.485 5.485 23 S 0.415 5.585 24 N -0.586 5.586 25 C 0.380 3.620 26 O -0.626 6.626 27 H 0.066 0.934 28 H 0.059 0.941 29 H 0.042 0.958 30 H 0.100 0.900 31 H 0.065 0.935 32 H 0.079 0.921 33 H 0.087 0.913 34 H 0.075 0.925 35 H 0.067 0.933 36 H 0.398 0.602 37 H 0.099 0.901 38 H 0.097 0.903 39 H 0.096 0.904 40 H 0.344 0.656 41 H 0.161 0.839 42 H 0.157 0.843 43 H 0.149 0.851 44 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.513 3.966 26.173 26.590 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 C -0.212 4.212 2 C -0.010 4.010 3 N -0.344 5.344 4 C -0.011 4.011 5 C -0.022 4.022 6 N -0.383 5.383 7 C 0.301 3.699 8 O -0.399 6.399 9 C -0.197 4.197 10 C 0.068 3.932 11 O -0.332 6.332 12 O -0.450 6.450 13 C 0.222 3.778 14 C -0.143 4.143 15 C -0.103 4.103 16 C -0.126 4.126 17 C -0.114 4.114 18 C -0.080 4.080 19 C 0.386 3.614 20 O -0.370 6.370 21 C -0.229 4.229 22 N -0.332 5.332 23 S 0.452 5.548 24 N -0.463 5.463 25 C 0.162 3.838 26 O -0.534 6.534 27 H 0.085 0.915 28 H 0.078 0.922 29 H 0.061 0.939 30 H 0.118 0.882 31 H 0.083 0.917 32 H 0.098 0.902 33 H 0.105 0.895 34 H 0.094 0.906 35 H 0.086 0.914 36 H 0.232 0.768 37 H 0.117 0.883 38 H 0.115 0.885 39 H 0.113 0.887 40 H 0.179 0.821 41 H 0.179 0.821 42 H 0.175 0.825 43 H 0.166 0.834 44 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges 2.972 3.429 25.243 25.647 hybrid contribution 0.163 0.282 0.657 0.734 sum 3.135 3.711 25.900 26.352 Atomic orbital electron populations 1.22056 0.95956 1.01581 1.01595 1.21733 0.94825 0.81534 1.02867 1.47721 1.66862 1.14985 1.04879 1.21414 0.94007 0.99659 0.85985 1.21769 0.96818 0.97942 0.85643 1.45843 1.12174 1.55637 1.24681 1.20385 0.82027 0.80922 0.86539 1.90761 1.47149 1.41079 1.60870 1.22284 0.99222 1.01747 0.96451 1.19987 0.93524 0.88143 0.91557 1.95040 1.91973 1.14414 1.31810 1.93484 1.91495 1.24794 1.35189 1.31074 1.01454 0.53067 0.92206 1.21638 1.01261 0.95568 0.95825 1.21202 0.99826 0.88281 1.00964 1.21464 0.97350 1.01412 0.92381 1.21148 0.99493 0.92444 0.98284 1.23137 0.99322 0.91906 0.93585 1.17133 0.78144 0.84664 0.81464 1.90822 1.41782 1.18973 1.85392 1.22930 1.07671 0.93908 0.98359 1.72777 1.16658 1.17488 1.26261 1.81661 1.51955 1.29944 0.91210 1.77540 1.33467 1.09079 1.26263 1.20861 0.86847 0.91489 0.84560 1.93953 1.51462 1.17205 1.90730 0.91503 0.92185 0.93894 0.88188 0.91674 0.90228 0.89454 0.90624 0.91428 0.76835 0.88304 0.88461 0.88723 0.82114 0.82133 0.82519 0.83353 0.82428 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 88. 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 C -0.15 -2.11 9.59 37.15 0.36 -1.75 16 2 C 0.11 1.72 5.67 -4.05 -0.02 1.69 16 3 N -0.61 -10.75 2.48 -174.93 -0.43 -11.18 16 4 C 0.11 1.59 5.46 -4.04 -0.02 1.57 16 5 C 0.10 1.56 6.00 -4.04 -0.02 1.54 16 6 N -0.73 -9.01 5.56 -60.29 -0.33 -9.35 16 7 C 0.52 7.51 7.71 -10.99 -0.08 7.43 16 8 O -0.52 -10.39 15.42 -8.76 -0.14 -10.52 16 9 C -0.16 -1.62 5.39 -27.89 -0.15 -1.77 16 10 C 0.13 1.66 3.12 -27.98 -0.09 1.57 16 11 O -0.39 -7.05 13.93 -63.49 -0.88 -7.94 16 12 O -0.62 -11.08 18.54 -56.57 -1.05 -12.13 16 13 C 0.24 2.44 10.28 -38.81 -0.40 2.04 16 14 C -0.13 -0.76 10.09 -39.33 -0.40 -1.16 16 15 C -0.08 -0.25 10.04 -39.59 -0.40 -0.64 16 16 C -0.11 -0.28 10.04 -39.47 -0.40 -0.68 16 17 C -0.10 -0.43 10.04 -39.63 -0.40 -0.83 16 18 C -0.08 -0.67 5.56 -104.36 -0.58 -1.25 16 19 C 0.60 14.12 7.62 -12.48 -0.10 14.03 16 20 O -0.50 -13.47 15.37 -12.86 -0.20 -13.66 16 21 C -0.04 -0.98 6.37 -83.92 -0.53 -1.51 16 22 N -0.49 -10.12 5.60 24.03 0.13 -9.98 16 23 S 0.41 8.45 24.20 -107.50 -2.60 5.85 16 24 N -0.59 -15.89 12.18 28.50 0.35 -15.54 16 25 C 0.38 11.27 8.18 -17.49 -0.14 11.13 16 26 O -0.63 -21.82 17.65 -37.24 -0.66 -22.48 16 27 H 0.07 1.10 6.39 -51.93 -0.33 0.77 16 28 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 29 H 0.04 0.53 8.14 -51.93 -0.42 0.10 16 30 H 0.10 1.70 5.68 -51.93 -0.30 1.41 16 31 H 0.06 0.81 8.04 -51.92 -0.42 0.39 16 32 H 0.08 0.84 8.07 -51.93 -0.42 0.43 16 33 H 0.09 1.28 7.50 -51.93 -0.39 0.89 16 34 H 0.08 1.43 8.14 -51.93 -0.42 1.01 16 35 H 0.07 1.06 8.14 -51.93 -0.42 0.64 16 36 H 0.40 3.37 8.47 -40.82 -0.35 3.02 16 37 H 0.10 0.91 8.14 -51.93 -0.42 0.48 16 38 H 0.10 0.63 8.14 -51.93 -0.42 0.21 16 39 H 0.10 1.26 7.95 -51.93 -0.41 0.85 16 40 H 0.34 5.43 9.30 45.56 0.42 5.86 16 41 H 0.16 0.81 8.06 -52.49 -0.42 0.39 16 42 H 0.16 -0.03 8.06 -52.48 -0.42 -0.45 16 43 H 0.15 -0.03 8.06 -52.49 -0.42 -0.45 16 44 H 0.16 0.35 8.06 -52.48 -0.42 -0.07 16 LS Contribution 394.62 15.07 5.95 5.95 Total: -1.00 -44.17 394.62 -9.66 -53.83 By element: Atomic # 1 Polarization: 22.18 SS G_CDS: -6.42 Total: 15.77 kcal Atomic # 6 Polarization: 34.77 SS G_CDS: -3.38 Total: 31.40 kcal Atomic # 7 Polarization: -45.77 SS G_CDS: -0.29 Total: -46.06 kcal Atomic # 8 Polarization: -63.81 SS G_CDS: -2.92 Total: -66.73 kcal Atomic # 16 Polarization: 8.45 SS G_CDS: -2.60 Total: 5.85 kcal Total LS contribution 5.95 Total: 5.95 kcal Total: -44.17 -9.66 -53.83 kcal The number of atoms in the molecule is 44 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. REAL300032532146.mol2 45 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 137.027 kcal (2) G-P(sol) polarization free energy of solvation -44.168 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 92.858 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.659 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.827 kcal (6) G-S(sol) free energy of system = (1) + (5) 83.200 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.18 seconds