Wall clock time and date at job start Mon Jan 13 2020 18:23:59 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 S 1.81405 * 1 3 3 C 1.81392 * 103.00274 * 2 1 4 4 C 1.53000 * 109.47682 * 180.02562 * 3 2 1 5 5 C 1.52995 * 109.47556 * 180.02562 * 4 3 2 6 6 H 1.08996 * 109.47042 * 55.00029 * 5 4 3 7 7 N 1.46501 * 109.46974 * 294.99922 * 5 4 3 8 8 C 1.34772 * 119.99984 * 155.00597 * 7 5 4 9 9 O 1.21281 * 120.00266 * 359.97438 * 8 7 5 10 10 C 1.50705 * 120.00261 * 180.02562 * 8 7 5 11 11 C 1.52997 * 109.47212 * 179.97438 * 10 8 7 12 12 O 1.42656 * 109.47034 * 65.12114 * 11 10 8 13 Xx 1.42112 * 108.78964 * 119.96303 * 12 11 10 14 13 O 1.42002 * 126.47410 * 180.02562 * 13 12 11 15 14 C 1.57026 * 107.04522 * 0.02562 * 13 12 11 16 15 C 1.39050 * 132.97640 * 180.02562 * 15 13 12 17 16 C 1.38111 * 119.70790 * 180.25562 * 16 15 13 18 17 C 1.38346 * 120.05714 * 359.48950 * 17 16 15 19 18 C 1.38414 * 120.38119 * 0.51241 * 18 17 16 20 19 C 1.37931 * 120.07318 * 359.74372 * 19 18 17 21 20 C 1.50703 * 109.46858 * 175.00067 * 5 4 3 22 21 N 1.32104 * 126.53943 * 74.68899 * 21 5 4 23 22 N 1.28938 * 107.64395 * 179.87044 * 22 21 5 24 23 N 1.28787 * 108.88991 * 0.39431 * 23 22 21 25 24 N 1.28942 * 108.89646 * 359.75174 * 24 23 22 26 25 H 1.09000 * 109.47077 * 59.99864 * 1 2 3 27 26 H 1.08991 * 109.47064 * 180.02562 * 1 2 3 28 27 H 1.09004 * 109.46538 * 300.00203 * 1 2 3 29 28 H 1.09000 * 109.47453 * 60.00066 * 3 2 1 30 29 H 1.09006 * 109.46992 * 300.00124 * 3 2 1 31 30 H 1.09000 * 109.46793 * 59.99452 * 4 3 2 32 31 H 1.08997 * 109.46677 * 300.00098 * 4 3 2 33 32 H 0.96999 * 120.00020 * 334.99451 * 7 5 4 34 33 H 1.09002 * 109.47008 * 59.99291 * 10 8 7 35 34 H 1.09002 * 109.46438 * 299.99551 * 10 8 7 36 35 H 1.08998 * 109.49569 * 305.06757 * 11 10 8 37 36 H 0.96697 * 113.99948 * 359.94604 * 14 13 12 38 37 H 1.08002 * 120.14269 * 359.97121 * 16 15 13 39 38 H 1.08001 * 119.96859 * 179.72285 * 17 16 15 40 39 H 1.07999 * 119.81422 * 180.23587 * 18 17 16 41 40 H 1.08001 * 119.96231 * 179.72619 * 19 18 17 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 16 1.8141 0.0000 0.0000 3 6 2.2222 1.7674 0.0000 4 6 3.7424 1.9399 -0.0006 5 6 4.0866 3.4307 0.0000 6 1 3.5945 3.9168 0.8423 7 7 3.6271 4.0384 -1.2513 8 6 3.3501 5.3565 -1.2983 9 8 3.4807 6.0395 -0.3046 10 6 2.8768 5.9817 -2.5853 11 6 2.6353 7.4767 -2.3674 12 8 3.8734 8.1203 -2.0710 13 8 5.2509 9.9702 -3.1273 14 6 2.9178 9.0702 -4.0655 15 6 2.6169 9.7947 -5.2136 16 6 1.4490 9.5318 -5.9024 17 6 0.5888 8.5444 -5.4563 18 6 0.8853 7.8214 -4.3139 19 6 2.0461 8.0787 -3.6148 20 6 5.5789 3.6015 0.1232 21 7 6.4753 3.3928 -0.8244 22 7 7.6367 3.6510 -0.3274 23 7 7.4944 4.0061 0.9023 24 7 6.2403 3.9833 1.2011 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3632 0.5139 0.8900 28 1 1.8033 2.2371 0.8900 29 1 1.8032 2.2370 -0.8900 30 1 4.1609 1.4703 -0.8908 31 1 4.1617 1.4702 0.8891 32 1 3.5224 3.4922 -2.0460 33 1 1.9481 5.5060 -2.9003 34 1 3.6352 5.8444 -3.3561 35 1 1.9445 7.6162 -1.5359 36 1 5.8878 9.8405 -2.4113 37 1 3.2913 10.5627 -5.5626 38 1 1.2090 10.0950 -6.7921 39 1 -0.3215 8.3395 -6.0001 40 1 0.2067 7.0551 -3.9693 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) 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 REAL300020169934.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:23:59 Heat of formation + Delta-G solvation = 160.648957 kcal Electronic energy + Delta-G solvation = -27944.670239 eV Core-core repulsion = 23737.125924 eV Total energy + Delta-G solvation = -4207.544315 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.119 amu Computer time = 4.29 seconds Orbital eigenvalues (eV) -40.93701 -40.23290 -39.16896 -36.23012 -35.29639 -32.19822 -31.96997 -31.80516 -30.92077 -30.38400 -30.19054 -29.29508 -29.03797 -25.97326 -24.45876 -22.83393 -21.79047 -21.32890 -20.48665 -19.90729 -19.25895 -17.46290 -16.61153 -16.27661 -16.19769 -15.82385 -15.35079 -15.25364 -14.74673 -14.49624 -14.44448 -14.30474 -14.04046 -13.77321 -13.63395 -13.47572 -13.34924 -13.20800 -13.14150 -12.91098 -12.64557 -12.06980 -11.88492 -11.63379 -11.35849 -11.12229 -10.91287 -10.40867 -10.09040 -10.01335 -9.93209 -9.88548 -9.50641 -9.24969 -9.00935 -8.73124 -8.43502 -8.20029 -8.14785 -7.71154 -7.52269 -5.51940 -1.96330 0.30960 0.36237 1.63284 2.57299 2.75429 3.12283 3.50983 3.79620 3.93223 4.15185 4.33496 4.36473 4.47854 4.72268 4.77304 4.85824 4.94990 4.97966 5.02034 5.02236 5.03821 5.11490 5.19577 5.35537 5.38041 5.50409 5.51183 5.53204 5.66111 5.71377 5.78837 5.82791 5.86050 5.94464 6.24553 6.40865 6.46998 6.91500 7.45637 7.61298 8.01589 8.17063 8.21403 8.75205 8.77801 11.52360 Molecular weight = 335.12amu Principal moments of inertia in cm(-1) A = 0.009652 B = 0.003579 C = 0.002732 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2900.353667 B = 7821.713962 C =10245.858043 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.122 4.122 2 S -0.267 6.267 3 C -0.077 4.077 4 C -0.100 4.100 5 C 0.271 3.729 6 H 0.095 0.905 7 N -0.714 5.714 8 C 0.516 3.484 9 O -0.523 6.523 10 C -0.157 4.157 11 C 0.127 3.873 12 O -0.354 6.354 13 O -0.583 6.583 14 C 0.231 3.769 15 C -0.123 4.123 16 C -0.085 4.085 17 C -0.108 4.108 18 C -0.095 4.095 19 C -0.074 4.074 20 C 0.045 3.955 21 N -0.379 5.379 22 N -0.199 5.199 23 N -0.197 5.197 24 N -0.377 5.377 25 H 0.074 0.926 26 H 0.098 0.902 27 H 0.075 0.925 28 H 0.082 0.918 29 H 0.081 0.919 30 H 0.081 0.919 31 H 0.087 0.913 32 H 0.396 0.604 33 H 0.095 0.905 34 H 0.100 0.900 35 H 0.101 0.899 36 H 0.354 0.646 37 H 0.162 0.838 38 H 0.157 0.843 39 H 0.149 0.851 40 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.763 3.910 -15.304 29.372 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 -0.291 4.291 2 S -0.041 6.041 3 C -0.225 4.225 4 C -0.140 4.140 5 C 0.161 3.839 6 H 0.112 0.888 7 N -0.365 5.365 8 C 0.301 3.699 9 O -0.397 6.397 10 C -0.197 4.197 11 C 0.064 3.936 12 O -0.292 6.292 13 O -0.415 6.415 14 C 0.213 3.787 15 C -0.141 4.141 16 C -0.103 4.103 17 C -0.126 4.126 18 C -0.113 4.113 19 C -0.075 4.075 20 C -0.239 4.239 21 N -0.244 5.244 22 N -0.191 5.191 23 N -0.189 5.189 24 N -0.242 5.242 25 H 0.093 0.907 26 H 0.116 0.884 27 H 0.094 0.906 28 H 0.101 0.899 29 H 0.100 0.900 30 H 0.100 0.900 31 H 0.105 0.895 32 H 0.230 0.770 33 H 0.113 0.887 34 H 0.118 0.882 35 H 0.118 0.882 36 H 0.190 0.810 37 H 0.179 0.821 38 H 0.175 0.825 39 H 0.166 0.834 40 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges -23.138 3.808 -14.862 27.762 hybrid contribution -0.770 0.671 0.159 1.033 sum -23.907 4.478 -14.702 28.421 Atomic orbital electron populations 1.23347 0.94872 1.06167 1.04700 1.87035 1.06521 1.12480 1.98068 1.23456 1.00846 0.93178 1.05044 1.21549 0.91537 0.95996 1.04931 1.18445 0.87558 0.91087 0.86771 0.88752 1.45908 1.67950 1.09004 1.13669 1.20238 0.77681 0.82055 0.89944 1.90760 1.51523 1.60892 1.36567 1.22269 1.03389 0.96131 0.97943 1.20117 0.91514 0.90420 0.91598 1.95056 1.33833 1.60376 1.39960 1.93438 1.41661 1.57671 1.48778 1.31200 0.66277 0.95284 0.85891 1.21643 0.97946 1.01987 0.92506 1.21196 0.90631 0.98538 0.99909 1.21443 1.00416 0.94895 0.95823 1.21112 0.94852 1.00648 0.94677 1.23019 0.93306 0.94044 0.97119 1.25268 0.96973 1.10775 0.90847 1.74520 0.96562 1.23205 1.30151 1.77912 1.17665 1.18805 1.04710 1.77939 1.10307 1.20866 1.09795 1.74619 1.00159 1.21428 1.27979 0.90713 0.88357 0.90641 0.89899 0.90000 0.90000 0.89476 0.77032 0.88655 0.88174 0.88198 0.80966 0.82052 0.82508 0.83359 0.82442 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.12 -1.06 10.76 101.05 1.09 0.03 16 2 S -0.27 -3.44 22.38 -107.50 -2.41 -5.84 16 3 C -0.08 -1.02 5.83 37.16 0.22 -0.80 16 4 C -0.10 -1.75 4.74 -26.73 -0.13 -1.87 16 5 C 0.27 5.81 2.51 -69.08 -0.17 5.64 16 6 H 0.09 2.13 7.58 -51.93 -0.39 1.73 16 7 N -0.71 -12.99 4.52 -54.93 -0.25 -13.24 16 8 C 0.52 9.96 7.67 -10.99 -0.08 9.87 16 9 O -0.52 -12.82 15.09 -8.77 -0.13 -12.95 16 10 C -0.16 -2.17 5.39 -27.88 -0.15 -2.32 16 11 C 0.13 1.89 3.12 -27.97 -0.09 1.81 16 12 O -0.35 -7.47 13.93 -63.49 -0.88 -8.36 16 13 O -0.58 -11.63 18.54 -56.57 -1.05 -12.68 16 14 C 0.23 2.74 10.28 -38.81 -0.40 2.34 16 15 C -0.12 -0.92 10.09 -39.33 -0.40 -1.32 16 16 C -0.08 -0.34 10.04 -39.59 -0.40 -0.74 16 17 C -0.11 -0.38 10.04 -39.48 -0.40 -0.78 16 18 C -0.09 -0.52 10.04 -39.63 -0.40 -0.92 16 19 C -0.07 -0.75 5.57 -104.35 -0.58 -1.33 16 20 C 0.04 1.28 7.16 -156.72 -1.12 0.16 16 21 N -0.38 -11.68 12.43 32.44 0.40 -11.28 16 22 N -0.20 -6.66 13.47 60.35 0.81 -5.85 16 23 N -0.20 -6.69 13.47 60.35 0.81 -5.88 16 24 N -0.38 -12.18 12.43 32.44 0.40 -11.78 16 25 H 0.07 0.56 8.14 -51.92 -0.42 0.14 16 26 H 0.10 0.73 8.14 -51.93 -0.42 0.31 16 27 H 0.07 0.61 8.14 -51.92 -0.42 0.18 16 28 H 0.08 1.07 8.14 -51.92 -0.42 0.64 16 29 H 0.08 0.93 7.75 -51.92 -0.40 0.53 16 30 H 0.08 1.46 8.14 -51.93 -0.42 1.04 16 31 H 0.09 1.66 8.14 -51.93 -0.42 1.24 16 32 H 0.40 5.88 8.60 -40.82 -0.35 5.52 16 33 H 0.10 0.82 8.14 -51.93 -0.42 0.40 16 34 H 0.10 1.43 8.14 -51.93 -0.42 1.00 16 35 H 0.10 1.47 7.95 -51.93 -0.41 1.06 16 36 H 0.35 6.55 9.30 45.56 0.42 6.97 16 37 H 0.16 1.03 8.06 -52.49 -0.42 0.61 16 38 H 0.16 0.12 8.06 -52.49 -0.42 -0.30 16 39 H 0.15 0.07 8.06 -52.49 -0.42 -0.36 16 40 H 0.16 0.44 8.06 -52.49 -0.42 0.02 16 LS Contribution 368.02 15.07 5.55 5.55 Total: -1.00 -45.82 368.02 -5.96 -51.78 By element: Atomic # 1 Polarization: 26.96 SS G_CDS: -6.21 Total: 20.75 kcal Atomic # 6 Polarization: 12.78 SS G_CDS: -3.01 Total: 9.77 kcal Atomic # 7 Polarization: -50.20 SS G_CDS: 2.18 Total: -48.02 kcal Atomic # 8 Polarization: -31.92 SS G_CDS: -2.07 Total: -33.99 kcal Atomic # 16 Polarization: -3.44 SS G_CDS: -2.41 Total: -5.84 kcal Total LS contribution 5.55 Total: 5.55 kcal Total: -45.82 -5.96 -51.78 kcal The number of atoms in the molecule is 40 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. REAL300020169934.mol2 41 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 212.433 kcal (2) G-P(sol) polarization free energy of solvation -45.824 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.609 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.961 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.784 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.649 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.29 seconds