Wall clock time and date at job start Mon Jan 13 2020 18:29:21 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 O 2 2 C 1.21922 * 1 3 3 O 1.21915 * 120.00363 * 2 1 4 4 C 1.50701 * 119.99850 * 179.97438 * 2 1 3 5 5 C 1.52575 * 109.15816 * 140.00388 * 4 2 1 6 6 C 1.53357 * 109.81002 * 193.56171 * 5 4 2 7 7 S 1.82073 * 108.16333 * 299.35663 * 6 5 4 8 8 O 1.42107 * 113.83272 * 283.70965 * 7 6 5 9 9 N 1.49356 * 107.84482 * 164.48637 * 7 6 5 10 10 C 1.32420 * 119.99824 * 179.97438 * 9 7 6 11 11 O 1.21543 * 120.00315 * 0.02562 * 10 9 7 12 12 C 1.50706 * 120.00004 * 179.97438 * 10 9 7 13 13 O 1.42895 * 109.46938 * 175.00110 * 12 10 9 14 14 C 1.50698 * 109.47294 * 295.00705 * 12 10 9 15 15 C 1.38221 * 119.98169 * 279.72248 * 14 12 10 16 16 C 1.38367 * 120.00995 * 179.76827 * 15 14 12 17 17 Cl 1.73604 * 120.00615 * 180.27515 * 16 15 14 18 18 C 1.38323 * 119.98626 * 0.48395 * 16 15 14 19 19 C 1.38333 * 119.97497 * 359.77088 * 18 16 15 20 20 Cl 1.73599 * 120.00857 * 179.97438 * 19 18 16 21 21 C 1.38221 * 119.98914 * 99.99758 * 14 12 10 22 22 C 1.82075 * 105.62725 * 49.37368 * 7 6 5 23 23 C 1.52574 * 109.11933 * 261.54773 * 4 2 1 24 24 H 1.08997 * 109.15433 * 20.76305 * 4 2 1 25 25 H 1.08994 * 109.41218 * 73.46399 * 5 4 2 26 26 H 1.08996 * 109.35720 * 313.63349 * 5 4 2 27 27 H 1.09004 * 109.72153 * 179.68929 * 6 5 4 28 28 H 1.08996 * 109.76123 * 59.04709 * 6 5 4 29 29 H 1.09001 * 109.46953 * 55.00147 * 12 10 9 30 30 H 0.96696 * 114.00485 * 60.00759 * 13 12 10 31 31 H 1.08003 * 119.99774 * 359.97438 * 15 14 12 32 32 H 1.08001 * 120.01384 * 179.78793 * 18 16 15 33 33 H 1.07993 * 119.99532 * 359.97438 * 21 14 12 34 34 H 1.09000 * 109.72174 * 70.29196 * 22 7 6 35 35 H 1.08998 * 109.72334 * 190.96191 * 22 7 6 36 36 H 1.09004 * 109.41336 * 286.51683 * 23 4 2 37 37 H 1.09002 * 109.41336 * 46.30089 * 23 4 2 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 3.1792 -1.1871 -0.9258 6 6 3.7590 -2.5794 -1.2041 7 16 4.2820 -3.3038 0.3823 8 8 5.5007 -2.7711 0.8828 9 7 4.4840 -4.7687 0.1721 10 6 4.8702 -5.5352 1.1804 11 8 5.0599 -5.0468 2.2772 12 6 5.0734 -7.0134 0.9685 13 8 5.5974 -7.5981 2.1624 14 6 3.7541 -7.6584 0.6302 15 6 2.8577 -7.9663 1.6363 16 6 1.6442 -8.5542 1.3259 17 17 0.5154 -8.9343 2.5889 18 6 1.3324 -8.8429 0.0096 19 6 2.2322 -8.5393 -0.9963 20 17 1.8421 -8.9019 -2.6486 21 6 3.4433 -7.9471 -0.6853 22 6 2.8673 -3.0915 1.5087 23 6 2.4060 -1.6313 1.4266 24 1 1.3177 -2.0964 -0.3641 25 1 3.9398 -0.5660 -0.4528 26 1 2.8700 -0.7290 -1.8652 27 1 4.6174 -2.4939 -1.8704 28 1 2.9981 -3.2103 -1.6635 29 1 5.7749 -7.1699 0.1491 30 1 5.0240 -7.4969 2.9344 31 1 3.1030 -7.7450 2.6645 32 1 0.3868 -9.3049 -0.2328 33 1 4.1458 -7.7100 -1.4705 34 1 2.0543 -3.7516 1.2065 35 1 3.1714 -3.3245 2.5291 36 1 3.2274 -0.9752 1.7148 37 1 1.5664 -1.4780 2.1045 RHF calculation, no. of doubly occupied orbitals= 63 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300005728157.mol2 37 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 18:29:21 Heat of formation + Delta-G solvation = -211.216341 kcal Electronic energy + Delta-G solvation = -30500.307635 eV Core-core repulsion = 25762.560964 eV Total energy + Delta-G solvation = -4737.746672 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 378.020 amu Computer time = 1.67 seconds Orbital eigenvalues (eV) -40.68687 -39.37548 -38.26913 -37.11716 -37.07446 -36.36237 -36.18023 -35.43180 -33.51460 -32.50053 -31.95708 -31.89499 -31.02955 -27.87741 -27.37747 -23.61748 -23.23231 -23.05811 -21.70656 -20.68052 -18.51938 -18.35716 -18.10092 -17.47577 -16.97103 -16.52792 -16.20484 -16.00059 -15.75561 -15.10602 -14.95072 -14.80315 -14.58478 -14.38378 -14.23636 -13.90970 -13.62113 -13.42884 -13.35566 -12.79345 -12.68877 -12.61729 -12.51408 -12.38833 -12.15537 -12.12945 -11.84457 -11.74629 -11.60837 -11.45501 -11.30364 -11.13047 -11.03346 -10.45208 -10.35495 -9.97906 -9.91339 -9.53767 -9.17186 -9.11397 -7.89203 -7.76999 -7.33045 -0.59177 0.57124 0.60778 1.43920 1.89515 2.06876 2.57873 2.90555 3.01087 3.86073 4.07445 4.12064 4.39245 4.46514 4.49884 4.57718 4.61780 4.66757 4.70205 4.76946 4.85290 4.98315 5.02174 5.23944 5.24874 5.36399 5.56622 5.57853 5.65671 5.76521 5.77372 5.86548 6.04065 6.05995 6.10173 6.39906 6.53829 6.55541 6.59751 7.17848 7.84356 10.28734 10.65682 Molecular weight = 378.02amu Principal moments of inertia in cm(-1) A = 0.009121 B = 0.003414 C = 0.003190 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3069.212903 B = 8199.798722 C = 8776.407474 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 0.504 3.496 3 O -0.687 6.687 4 C -0.187 4.187 5 C -0.099 4.099 6 C -0.474 4.474 7 S 2.279 3.721 8 O -0.926 6.926 9 N -1.132 6.132 10 C 0.526 3.474 11 O -0.565 6.565 12 C 0.162 3.838 13 O -0.532 6.532 14 C -0.075 4.075 15 C -0.101 4.101 16 C -0.021 4.021 17 Cl -0.055 7.055 18 C -0.101 4.101 19 C -0.023 4.023 20 Cl -0.054 7.054 21 C -0.075 4.075 22 C -0.553 4.553 23 C -0.096 4.096 24 H 0.080 0.920 25 H 0.087 0.913 26 H 0.104 0.896 27 H 0.148 0.852 28 H 0.150 0.850 29 H 0.142 0.858 30 H 0.381 0.619 31 H 0.139 0.861 32 H 0.146 0.854 33 H 0.148 0.852 34 H 0.136 0.864 35 H 0.141 0.859 36 H 0.079 0.921 37 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.810 -22.631 -2.512 23.087 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 -0.605 6.605 2 C 0.338 3.662 3 O -0.603 6.603 4 C -0.209 4.209 5 C -0.139 4.139 6 C -0.613 4.613 7 S 2.480 3.520 8 O -0.911 6.911 9 N -1.040 6.040 10 C 0.310 3.690 11 O -0.445 6.445 12 C 0.097 3.903 13 O -0.337 6.337 14 C -0.077 4.077 15 C -0.120 4.120 16 C -0.048 4.048 17 Cl -0.026 7.026 18 C -0.120 4.120 19 C -0.050 4.050 20 Cl -0.025 7.025 21 C -0.094 4.094 22 C -0.689 4.689 23 C -0.135 4.135 24 H 0.099 0.901 25 H 0.106 0.894 26 H 0.122 0.878 27 H 0.166 0.834 28 H 0.168 0.832 29 H 0.159 0.841 30 H 0.231 0.769 31 H 0.157 0.843 32 H 0.163 0.837 33 H 0.166 0.834 34 H 0.154 0.846 35 H 0.159 0.841 36 H 0.098 0.902 37 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 4.821 -22.236 -2.521 22.892 hybrid contribution -0.942 -0.209 0.612 1.142 sum 3.880 -22.445 -1.909 22.858 Atomic orbital electron populations 1.90674 1.17683 1.90040 1.62106 1.17813 0.86099 0.85455 0.76805 1.90665 1.73885 1.33774 1.61942 1.22698 0.98027 1.06974 0.93161 1.21469 0.98460 0.90398 1.03534 1.29229 1.12284 1.08299 1.11461 1.13450 0.80150 0.77365 0.81018 1.93533 1.37440 1.82421 1.77746 1.70501 1.63906 1.22564 1.47037 1.20271 0.74031 0.91466 0.83183 1.90902 1.50960 1.74968 1.27693 1.20367 0.92613 0.87478 0.89878 1.86644 1.49739 1.78289 1.19057 1.20009 0.96224 0.98426 0.93006 1.20912 0.92033 0.98524 1.00523 1.20608 0.92281 1.02370 0.89512 1.98401 1.60409 1.92864 1.50921 1.20928 1.00301 1.00881 0.89931 1.20694 0.95679 1.02381 0.86202 1.98398 1.94010 1.93249 1.16888 1.20974 0.95591 0.96289 0.96526 1.30102 1.16493 1.07074 1.15263 1.21280 1.03518 0.89557 0.99110 0.90131 0.89448 0.87800 0.83426 0.83154 0.84077 0.76943 0.84339 0.83666 0.83431 0.84569 0.84120 0.90213 0.88732 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -22.87 18.00 -20.23 -0.36 -23.23 16 2 C 0.50 14.81 6.84 36.01 0.25 15.05 16 3 O -0.69 -22.24 17.44 -20.22 -0.35 -22.59 16 4 C -0.19 -3.88 2.27 -92.21 -0.21 -4.09 16 5 C -0.10 -1.68 4.68 -26.76 -0.13 -1.81 16 6 C -0.47 -5.69 6.53 37.34 0.24 -5.44 16 7 S 2.28 34.15 3.79 -107.50 -0.41 33.74 16 8 O -0.93 -18.21 17.26 -52.07 -0.90 -19.11 16 9 N -1.13 -16.15 10.17 30.51 0.31 -15.84 16 10 C 0.53 8.05 6.72 -12.02 -0.08 7.97 16 11 O -0.57 -10.33 14.74 -23.05 -0.34 -10.67 16 12 C 0.16 1.92 3.69 -29.03 -0.11 1.81 16 13 O -0.53 -6.36 12.84 -55.07 -0.71 -7.07 16 14 C -0.08 -0.77 4.91 -104.64 -0.51 -1.29 16 15 C -0.10 -0.99 9.10 -39.54 -0.36 -1.35 16 16 C -0.02 -0.20 6.32 -39.50 -0.25 -0.45 16 17 Cl -0.05 -0.51 28.96 -51.86 -1.50 -2.01 16 18 C -0.10 -0.91 9.61 -39.51 -0.38 -1.29 16 19 C -0.02 -0.21 6.32 -39.50 -0.25 -0.46 16 20 Cl -0.05 -0.47 28.96 -51.86 -1.50 -1.97 16 21 C -0.07 -0.70 9.45 -39.54 -0.37 -1.08 16 22 C -0.55 -8.16 6.07 37.34 0.23 -7.93 16 23 C -0.10 -1.76 5.08 -26.77 -0.14 -1.89 16 24 H 0.08 1.50 8.01 -51.93 -0.42 1.09 16 25 H 0.09 1.53 7.99 -51.93 -0.42 1.11 16 26 H 0.10 1.75 8.05 -51.93 -0.42 1.33 16 27 H 0.15 1.36 8.14 -51.93 -0.42 0.93 16 28 H 0.15 1.38 8.14 -51.93 -0.42 0.95 16 29 H 0.14 1.44 8.00 -51.93 -0.42 1.03 16 30 H 0.38 3.66 7.24 45.56 0.33 3.99 16 31 H 0.14 1.19 6.77 -52.48 -0.36 0.83 16 32 H 0.15 1.09 8.06 -52.49 -0.42 0.67 16 33 H 0.15 1.16 8.04 -52.49 -0.42 0.73 16 34 H 0.14 1.68 8.14 -51.93 -0.42 1.26 16 35 H 0.14 2.05 7.66 -51.93 -0.40 1.65 16 36 H 0.08 1.48 8.00 -51.93 -0.42 1.06 16 37 H 0.09 1.79 8.05 -51.93 -0.42 1.38 16 LS Contribution 350.09 15.07 5.28 5.28 Total: -1.00 -40.10 350.09 -7.59 -47.69 By element: Atomic # 1 Polarization: 23.06 SS G_CDS: -5.03 Total: 18.02 kcal Atomic # 6 Polarization: -0.18 SS G_CDS: -2.07 Total: -2.25 kcal Atomic # 7 Polarization: -16.15 SS G_CDS: 0.31 Total: -15.84 kcal Atomic # 8 Polarization: -80.00 SS G_CDS: -2.66 Total: -82.67 kcal Atomic # 16 Polarization: 34.15 SS G_CDS: -0.41 Total: 33.74 kcal Atomic # 17 Polarization: -0.98 SS G_CDS: -3.00 Total: -3.98 kcal Total LS contribution 5.28 Total: 5.28 kcal Total: -40.10 -7.59 -47.69 kcal The number of atoms in the molecule is 37 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. REAL300005728157.mol2 37 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 -163.523 kcal (2) G-P(sol) polarization free energy of solvation -40.102 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -203.625 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.592 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.694 kcal (6) G-S(sol) free energy of system = (1) + (5) -211.216 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.67 seconds