Wall clock time and date at job start Wed Jan 15 2020 15:16:16 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 1.52997 * 1 3 3 N 1.46506 * 109.47225 * 2 1 4 4 C 1.34779 * 119.99452 * 273.36505 * 3 2 1 5 5 O 1.21594 * 119.99468 * 186.05812 * 4 3 2 6 6 C 1.47508 * 120.00451 * 6.06039 * 4 3 2 7 7 N 1.31171 * 122.58208 * 6.24207 * 6 4 3 8 8 S 1.56192 * 108.93867 * 179.88874 * 7 6 4 9 9 N 1.69339 * 97.39885 * 0.33081 * 8 7 6 10 10 C 1.30927 * 106.29839 * 359.80835 * 9 8 7 11 11 O 1.35787 * 123.73627 * 179.97438 * 10 9 8 12 12 C 1.46495 * 120.00365 * 93.36351 * 3 2 1 13 13 C 1.53942 * 113.84184 * 141.35172 * 12 3 2 14 14 N 1.47583 * 86.11370 * 90.75184 * 13 12 3 15 15 C 1.34771 * 134.48971 * 204.63731 * 14 13 12 16 16 O 1.21523 * 120.00105 * 175.04994 * 15 14 13 17 17 C 1.48097 * 120.00378 * 355.04610 * 15 14 13 18 18 C 1.39558 * 119.96579 * 352.85015 * 17 15 14 19 19 C 1.37940 * 119.91252 * 179.97438 * 18 17 15 20 20 C 1.39092 * 119.90731 * 359.97438 * 19 18 17 21 21 C 1.39433 * 120.34692 * 0.02562 * 20 19 18 22 22 C 1.37899 * 119.80168 * 359.71645 * 21 20 19 23 23 C 1.50542 * 107.92796 * 180.02562 * 21 20 19 24 24 O 1.42648 * 109.35192 * 359.97438 * 23 21 20 25 Xx 1.42097 * 108.78416 * 0.02562 * 24 23 21 26 25 O 1.41997 * 126.46990 * 179.97438 * 25 24 23 27 26 C 1.47575 * 91.01433 * 24.64130 * 14 13 12 28 27 H 1.09003 * 109.46943 * 180.02562 * 1 2 3 29 28 H 1.09003 * 109.47029 * 299.99930 * 1 2 3 30 29 H 1.09003 * 109.47088 * 60.00259 * 1 2 3 31 30 H 1.09003 * 109.47029 * 240.00070 * 2 1 3 32 31 H 1.08998 * 109.47543 * 120.00294 * 2 1 3 33 32 H 1.09004 * 112.93920 * 9.66418 * 12 3 2 34 33 H 1.08993 * 113.76993 * 205.05272 * 13 12 3 35 34 H 1.08999 * 113.77061 * 336.45254 * 13 12 3 36 35 H 1.08002 * 120.04092 * 359.97438 * 18 17 15 37 36 H 1.08002 * 120.04324 * 179.97438 * 19 18 17 38 37 H 1.08002 * 120.02281 * 180.30064 * 22 21 20 39 38 H 1.08995 * 109.50566 * 119.97882 * 23 21 20 40 39 H 1.08997 * 109.50189 * 240.05735 * 23 21 20 41 40 H 0.96696 * 114.00703 * 359.97438 * 26 25 24 42 41 H 1.09003 * 113.76848 * 221.05520 * 27 14 13 43 42 H 1.09003 * 113.77331 * 89.66208 * 27 14 13 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 1.5300 0.0000 0.0000 3 7 2.0184 1.3813 0.0000 4 6 2.1784 2.0393 -1.1653 5 8 2.6864 3.1440 -1.1747 6 6 1.7371 1.4196 -2.4290 7 7 1.0770 0.2868 -2.4675 8 16 0.7701 -0.0708 -3.9566 9 7 1.5159 1.2757 -4.6624 10 6 1.9950 1.9899 -3.6752 11 8 2.6687 3.1564 -3.8459 12 6 2.3327 2.0471 1.2665 13 6 3.5809 2.9459 1.2038 14 7 2.6552 4.0345 0.8350 15 6 2.7824 5.1947 0.1611 16 8 1.8011 5.8723 -0.0727 17 6 4.1180 5.6439 -0.2946 18 6 5.2603 4.9463 0.1005 19 6 6.5038 5.3654 -0.3250 20 6 6.6156 6.4818 -1.1470 21 6 5.4766 7.1814 -1.5438 22 6 4.2325 6.7603 -1.1235 23 6 5.9164 8.3250 -2.4185 24 8 7.3373 8.3055 -2.5430 25 8 9.2119 6.8410 -1.6627 26 6 1.5345 3.3424 1.5005 27 1 -0.3633 -1.0277 0.0005 28 1 -0.3633 0.5138 0.8900 29 1 -0.3633 0.5138 -0.8900 30 1 1.8933 -0.5138 -0.8900 31 1 1.8934 -0.5139 0.8899 32 1 2.3242 1.3665 2.1178 33 1 4.0670 3.0905 2.1686 34 1 4.2783 2.6747 0.4112 35 1 5.1709 4.0795 0.7385 36 1 7.3892 4.8273 -0.0202 37 1 3.3475 7.2966 -1.4327 38 1 5.4630 8.2243 -3.4045 39 1 5.6044 9.2677 -1.9690 40 1 9.8235 7.4167 -2.1417 41 1 0.5979 3.3879 0.9447 42 1 1.4194 3.6036 2.5525 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300032991837.mol2 43 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 15:16:16 Heat of formation + Delta-G solvation = 156.579562 kcal Electronic energy + Delta-G solvation = -35491.008884 eV Core-core repulsion = 30610.434971 eV Total energy + Delta-G solvation = -4880.573912 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 8.26 seconds Orbital eigenvalues (eV) -41.26213 -40.01169 -38.90167 -37.78263 -36.57139 -35.39719 -34.99442 -32.47219 -31.97685 -31.56199 -31.37571 -30.24432 -29.87843 -28.53952 -26.71285 -25.67871 -25.39019 -23.65666 -23.03494 -22.31068 -21.71938 -19.81373 -19.17758 -18.38228 -17.70868 -17.35434 -16.78486 -16.42973 -15.83583 -15.54901 -15.38553 -15.00554 -14.95266 -14.83800 -14.63199 -14.38725 -14.01096 -13.98222 -13.80466 -13.44267 -13.37171 -13.27900 -13.06882 -12.81225 -12.69183 -12.44600 -12.13444 -12.08388 -11.66920 -11.53881 -11.35020 -11.15262 -11.00413 -10.40329 -10.24809 -10.17984 -9.86588 -9.81612 -9.54024 -9.28329 -9.02613 -9.01654 -8.73869 -8.56280 -8.47646 -8.22969 -7.49208 -6.38907 -5.58609 -1.90917 0.28553 0.67660 1.46995 2.59935 2.61773 2.72924 3.13335 3.38143 3.40369 3.57663 3.97536 4.06745 4.17375 4.28506 4.48966 4.59263 4.61495 4.67880 4.86035 4.97051 5.11856 5.16880 5.30670 5.33939 5.40487 5.41707 5.54825 5.59246 5.60799 5.64865 5.66276 5.71030 5.71828 5.79479 5.88805 5.97408 6.03059 6.11019 6.25985 6.50705 6.55828 6.65154 6.89840 7.43965 7.63582 7.77344 8.31003 8.44304 8.79914 9.38004 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.010829 B = 0.003479 C = 0.002990 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2585.077700 B = 8047.153955 C = 9361.772636 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.120 3.880 3 N -0.601 5.601 4 C 0.605 3.395 5 O -0.487 6.487 6 C -0.054 4.054 7 N -0.485 5.485 8 S 0.380 5.620 9 N -0.596 5.596 10 C 0.384 3.616 11 O -0.652 6.652 12 C 0.122 3.878 13 C 0.079 3.921 14 N -0.607 5.607 15 C 0.615 3.385 16 O -0.535 6.535 17 C -0.078 4.078 18 C -0.059 4.059 19 C -0.129 4.129 20 C 0.277 3.723 21 C -0.082 4.082 22 C -0.035 4.035 23 C 0.090 3.910 24 O -0.449 6.449 25 O -0.592 6.592 26 C 0.094 3.906 27 H 0.058 0.942 28 H 0.042 0.958 29 H 0.067 0.933 30 H 0.099 0.901 31 H 0.064 0.936 32 H 0.116 0.884 33 H 0.096 0.904 34 H 0.097 0.903 35 H 0.171 0.829 36 H 0.169 0.831 37 H 0.173 0.827 38 H 0.078 0.922 39 H 0.071 0.929 40 H 0.347 0.653 41 H 0.084 0.916 42 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.457 -4.814 17.310 17.973 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 -0.213 4.213 2 C -0.003 4.003 3 N -0.337 5.337 4 C 0.389 3.611 5 O -0.357 6.357 6 C -0.245 4.245 7 N -0.332 5.332 8 S 0.420 5.580 9 N -0.471 5.471 10 C 0.167 3.833 11 O -0.560 6.560 12 C 0.016 3.984 13 C -0.045 4.045 14 N -0.341 5.341 15 C 0.406 3.594 16 O -0.413 6.413 17 C -0.081 4.081 18 C -0.076 4.076 19 C -0.146 4.146 20 C 0.263 3.737 21 C -0.082 4.082 22 C -0.054 4.054 23 C 0.009 3.991 24 O -0.390 6.390 25 O -0.424 6.424 26 C -0.029 4.029 27 H 0.077 0.923 28 H 0.061 0.939 29 H 0.086 0.914 30 H 0.117 0.883 31 H 0.082 0.918 32 H 0.134 0.866 33 H 0.114 0.886 34 H 0.115 0.885 35 H 0.187 0.813 36 H 0.187 0.813 37 H 0.190 0.810 38 H 0.095 0.905 39 H 0.088 0.912 40 H 0.182 0.818 41 H 0.102 0.898 42 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -1.533 -5.000 16.378 17.193 hybrid contribution 1.527 1.361 0.124 2.050 sum -0.005 -3.639 16.502 16.899 Atomic orbital electron populations 1.22083 0.95999 1.01539 1.01722 1.21687 0.94884 0.81110 1.02622 1.47651 1.67433 1.14687 1.03946 1.17117 0.78341 0.84359 0.81257 1.90751 1.41125 1.18649 1.85205 1.22883 1.08467 0.94896 0.98250 1.72693 1.16601 1.17580 1.26281 1.81635 1.52947 1.31944 0.91424 1.77575 1.33360 1.10128 1.26081 1.20855 0.86782 0.91213 0.84474 1.93947 1.52395 1.19070 1.90578 1.22439 0.94748 0.93547 0.87689 1.23773 0.95521 0.84629 1.00576 1.49172 1.12584 1.18960 1.53372 1.16970 0.87142 0.78727 0.76600 1.90759 1.39037 1.55234 1.56255 1.20136 0.94511 0.95247 0.98225 1.21787 0.87197 0.99169 0.99497 1.21553 0.99493 0.95436 0.98157 1.30857 0.53216 0.93645 0.95984 1.23046 0.88232 0.97910 0.99059 1.21094 0.95396 0.95173 0.93718 1.20660 0.89037 0.92750 0.96680 1.94931 1.13456 1.57053 1.73527 1.93516 1.24188 1.51028 1.73627 1.23681 0.93314 0.88348 0.97606 0.92319 0.93910 0.91368 0.88322 0.91757 0.86599 0.88576 0.88541 0.81252 0.81320 0.80978 0.90458 0.91185 0.81760 0.89779 0.88775 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 94. 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 -1.91 9.59 37.16 0.36 -1.56 16 2 C 0.12 1.50 5.70 -4.04 -0.02 1.48 16 3 N -0.60 -8.78 2.73 -169.15 -0.46 -9.25 16 4 C 0.60 12.68 7.16 -12.48 -0.09 12.59 16 5 O -0.49 -11.22 9.48 -12.80 -0.12 -11.34 16 6 C -0.05 -1.30 6.38 -83.92 -0.54 -1.83 16 7 N -0.48 -9.89 5.57 24.02 0.13 -9.76 16 8 S 0.38 7.93 24.20 -107.50 -2.60 5.32 16 9 N -0.60 -16.52 12.18 28.50 0.35 -16.18 16 10 C 0.38 11.38 8.18 -17.49 -0.14 11.24 16 11 O -0.65 -22.63 17.66 -37.16 -0.66 -23.28 16 12 C 0.12 1.23 4.72 -70.16 -0.33 0.90 16 13 C 0.08 0.79 5.15 -2.98 -0.02 0.77 16 14 N -0.61 -8.65 2.03 -179.60 -0.36 -9.01 16 15 C 0.62 10.92 5.83 -12.22 -0.07 10.85 16 16 O -0.54 -11.41 17.09 5.35 0.09 -11.32 16 17 C -0.08 -1.23 5.68 -104.88 -0.60 -1.82 16 18 C -0.06 -0.72 9.07 -39.20 -0.36 -1.08 16 19 C -0.13 -1.59 10.08 -39.37 -0.40 -1.99 16 20 C 0.28 4.34 10.27 -38.82 -0.40 3.94 16 21 C -0.08 -1.25 6.30 -104.38 -0.66 -1.91 16 22 C -0.04 -0.55 9.58 -39.23 -0.38 -0.92 16 23 C 0.09 1.43 7.74 35.93 0.28 1.71 16 24 O -0.45 -8.91 15.05 -56.57 -0.85 -9.76 16 25 O -0.59 -11.44 18.54 -56.57 -1.05 -12.49 16 26 C 0.09 1.08 8.32 -2.98 -0.02 1.06 16 27 H 0.06 0.63 8.14 -51.93 -0.42 0.20 16 28 H 0.04 0.46 8.14 -51.93 -0.42 0.04 16 29 H 0.07 1.10 6.33 -51.93 -0.33 0.77 16 30 H 0.10 1.48 5.74 -51.93 -0.30 1.18 16 31 H 0.06 0.57 7.90 -51.93 -0.41 0.16 16 32 H 0.12 0.66 7.93 -51.93 -0.41 0.25 16 33 H 0.10 0.51 8.06 -51.93 -0.42 0.09 16 34 H 0.10 1.15 6.02 -51.93 -0.31 0.84 16 35 H 0.17 1.60 4.07 -52.49 -0.21 1.38 16 36 H 0.17 1.62 8.06 -52.49 -0.42 1.20 16 37 H 0.17 2.60 7.66 -52.49 -0.40 2.20 16 38 H 0.08 1.18 8.14 -51.93 -0.42 0.76 16 39 H 0.07 0.93 8.14 -51.93 -0.42 0.51 16 40 H 0.35 5.58 9.30 45.56 0.42 6.00 16 41 H 0.08 1.22 8.14 -51.93 -0.42 0.79 16 42 H 0.09 0.73 8.14 -51.93 -0.42 0.30 16 LS Contribution 364.19 15.07 5.49 5.49 Total: -1.00 -42.72 364.19 -8.76 -51.48 By element: Atomic # 1 Polarization: 22.01 SS G_CDS: -5.33 Total: 16.68 kcal Atomic # 6 Polarization: 36.80 SS G_CDS: -3.38 Total: 33.42 kcal Atomic # 7 Polarization: -43.85 SS G_CDS: -0.35 Total: -44.19 kcal Atomic # 8 Polarization: -65.61 SS G_CDS: -2.59 Total: -68.19 kcal Atomic # 16 Polarization: 7.93 SS G_CDS: -2.60 Total: 5.32 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -42.72 -8.76 -51.48 kcal The number of atoms in the molecule is 42 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. REAL300032991837.mol2 43 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 208.059 kcal (2) G-P(sol) polarization free energy of solvation -42.724 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.335 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.756 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.480 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.580 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.27 seconds