Wall clock time and date at job start Fri Jan 17 2020 00:10:53 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 1.22433 * 1 3 3 O 1.22427 * 120.00006 * 2 1 4 4 C 1.46543 * 120.00017 * 179.71742 * 2 1 3 5 5 C 1.33954 * 124.67378 * 0.02562 * 4 2 1 6 6 C 1.40297 * 115.54426 * 179.97438 * 5 4 2 7 7 C 1.41622 * 128.71828 * 179.97438 * 6 5 4 8 8 C 1.37502 * 120.31386 * 180.02562 * 7 6 5 9 9 N 1.39956 * 119.79961 * 179.97438 * 8 7 6 10 10 C 1.46500 * 119.99607 * 180.02562 * 9 8 7 11 11 C 1.50700 * 109.46739 * 180.02562 * 10 9 8 12 12 C 1.38370 * 119.87549 * 269.72327 * 11 10 9 13 13 C 1.37979 * 120.12429 * 179.76579 * 12 11 10 14 14 C 1.39393 * 119.87249 * 0.53130 * 13 12 11 15 Xx 1.56997 * 120.12156 * 179.69929 * 14 13 12 16 15 O 1.41996 * 120.00371 * 180.02562 * 15 14 13 17 16 O 1.42002 * 119.99846 * 0.02562 * 15 14 13 18 17 C 1.39389 * 119.75745 * 359.72506 * 14 13 12 19 18 C 1.37975 * 119.87737 * 359.97438 * 18 14 13 20 19 C 1.39552 * 120.39629 * 0.02562 * 8 7 6 21 20 C 1.37292 * 120.13869 * 359.97438 * 20 8 7 22 21 C 1.39890 * 120.45387 * 0.02562 * 21 20 8 23 22 S 1.75472 * 124.67230 * 179.70103 * 4 2 1 24 23 H 1.07998 * 122.22608 * 359.94046 * 5 4 2 25 24 H 1.07990 * 119.83833 * 359.97438 * 7 6 5 26 25 H 0.96993 * 120.00028 * 0.02562 * 9 8 7 27 26 H 1.09003 * 109.47003 * 299.99237 * 10 9 8 28 27 H 1.08993 * 109.47774 * 59.99795 * 10 9 8 29 28 H 1.08006 * 119.94058 * 0.02562 * 12 11 10 30 29 H 1.07994 * 120.06780 * 180.23193 * 13 12 11 31 30 H 0.96700 * 114.00603 * 180.02562 * 16 15 14 32 31 H 0.96701 * 113.99938 * 180.02562 * 17 15 14 33 32 H 1.08001 * 120.05884 * 180.02562 * 18 14 13 34 33 H 1.08008 * 119.93814 * 180.02562 * 19 18 14 35 34 H 1.07998 * 119.92675 * 179.97438 * 20 8 7 36 35 H 1.08002 * 119.77247 * 180.02562 * 21 20 8 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 1.2243 0.0000 0.0000 3 8 1.8365 1.0602 0.0000 4 6 1.9570 -1.2691 0.0063 5 6 1.3840 -2.4799 0.0117 6 6 2.2694 -3.5682 0.0166 7 6 1.9713 -4.9526 0.0234 8 6 2.9856 -5.8810 0.0280 9 7 2.6787 -7.2465 0.0352 10 6 3.7560 -8.2392 0.0407 11 6 3.1625 -9.6244 0.0473 12 6 2.8957 -10.2542 1.2502 13 6 2.3478 -11.5205 1.2622 14 6 2.0733 -12.1697 0.0596 15 8 1.1784 -14.2726 -1.1600 16 8 1.1767 -14.2600 1.2995 17 6 2.3490 -11.5326 -1.1491 18 6 2.8911 -10.2638 -1.1493 19 6 4.3192 -5.4697 0.0266 20 6 4.6280 -4.1320 0.0201 21 6 3.6126 -3.1699 0.0153 22 16 3.7059 -1.4121 -0.0006 23 1 0.3119 -2.6096 0.0129 24 1 0.9424 -5.2807 0.0258 25 1 1.7529 -7.5354 0.0366 26 1 4.3715 -8.1124 -0.8499 27 1 4.3713 -8.1029 0.9300 28 1 3.1129 -9.7520 2.1814 29 1 2.1365 -12.0097 2.2015 30 1 0.8001 -15.1563 -1.0547 31 1 0.7992 -15.1450 1.2026 32 1 2.1379 -12.0309 -2.0837 33 1 3.1048 -9.7691 -2.0854 34 1 5.1099 -6.2054 0.0307 35 1 5.6621 -3.8204 0.0187 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300018435726.mol2 36 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 00:10:53 Heat of formation + Delta-G solvation = 58.915486 kcal Electronic energy + Delta-G solvation = -23102.495866 eV Core-core repulsion = 19199.259703 eV Total energy + Delta-G solvation = -3903.236163 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.075 amu Computer time = 3.35 seconds Orbital eigenvalues (eV) -40.65925 -39.44523 -37.37503 -36.38522 -33.93866 -32.40777 -32.40435 -32.34850 -32.10074 -31.75035 -29.85643 -28.18755 -26.02988 -23.83754 -23.60827 -22.63526 -22.06256 -20.13682 -18.57691 -17.71623 -16.96793 -16.55869 -16.18973 -15.85497 -15.79115 -15.05163 -14.80810 -14.80762 -14.48266 -14.37163 -14.11859 -13.99361 -13.56062 -13.54592 -13.27935 -13.09685 -12.88553 -12.78640 -12.42590 -12.29839 -11.50800 -11.11638 -10.85012 -10.51976 -10.41053 -10.31773 -10.17721 -10.03010 -9.74226 -9.26377 -8.68221 -7.87786 -7.73334 -7.63667 -7.61476 -6.88646 -5.61535 -2.38615 -0.20323 0.03153 1.04298 1.63704 2.24594 2.31247 2.81670 2.85295 3.25610 3.42917 3.63096 3.67295 3.87207 3.98644 4.05967 4.55305 4.74380 4.82812 4.86076 4.91288 4.98669 5.09846 5.12492 5.40541 5.42567 5.51252 5.57526 5.58357 5.79962 6.10954 6.19212 6.25770 6.38635 6.45343 6.78229 7.05933 7.08715 7.16445 7.22637 7.34601 7.50641 10.20530 10.62989 Molecular weight = 315.07amu Principal moments of inertia in cm(-1) A = 0.029465 B = 0.002218 C = 0.002137 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 950.059332 B =12618.582758 C =13102.304003 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.542 3.458 3 O -0.676 6.676 4 C -0.165 4.165 5 C -0.135 4.135 6 C -0.015 4.015 7 C -0.164 4.164 8 C 0.202 3.798 9 N -0.754 5.754 10 C 0.170 3.830 11 C -0.093 4.093 12 C -0.056 4.056 13 C -0.109 4.109 14 C 0.326 3.674 15 O -0.674 6.674 16 O -0.674 6.674 17 C -0.109 4.109 18 C -0.056 4.056 19 C -0.181 4.181 20 C -0.036 4.036 21 C -0.203 4.203 22 S 0.111 5.889 23 H 0.143 0.857 24 H 0.120 0.880 25 H 0.400 0.600 26 H 0.077 0.923 27 H 0.077 0.923 28 H 0.169 0.831 29 H 0.174 0.826 30 H 0.334 0.666 31 H 0.334 0.666 32 H 0.174 0.826 33 H 0.169 0.831 34 H 0.122 0.878 35 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.277 -25.582 0.104 27.569 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 -0.585 6.585 2 C 0.375 3.625 3 O -0.591 6.591 4 C -0.284 4.284 5 C -0.165 4.165 6 C -0.026 4.026 7 C -0.189 4.189 8 C 0.100 3.900 9 N -0.389 5.389 10 C 0.046 3.954 11 C -0.094 4.094 12 C -0.074 4.074 13 C -0.127 4.127 14 C 0.316 3.684 15 O -0.503 6.503 16 O -0.503 6.503 17 C -0.127 4.127 18 C -0.074 4.074 19 C -0.205 4.205 20 C -0.058 4.058 21 C -0.320 4.320 22 S 0.377 5.623 23 H 0.161 0.839 24 H 0.138 0.862 25 H 0.235 0.765 26 H 0.095 0.905 27 H 0.095 0.905 28 H 0.187 0.813 29 H 0.192 0.808 30 H 0.169 0.831 31 H 0.169 0.831 32 H 0.192 0.808 33 H 0.187 0.813 34 H 0.140 0.860 35 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 12.005 -22.774 0.083 25.745 hybrid contribution -2.362 -3.698 0.026 4.388 sum 9.643 -26.472 0.109 28.174 Atomic orbital electron populations 1.90799 1.16313 1.89589 1.61805 1.15943 0.85822 0.83497 0.77274 1.90800 1.73735 1.32884 1.61700 1.27272 0.95754 1.03481 1.01912 1.20246 1.00827 0.89968 1.05468 1.18093 0.91779 0.93346 0.99337 1.20240 0.97821 0.90319 1.10512 1.17229 0.93165 0.82842 0.96739 1.44430 1.07468 1.01600 1.85379 1.20115 0.90148 0.81914 1.03225 1.20501 0.98565 0.97494 0.92801 1.21269 0.96423 0.89775 0.99931 1.21714 0.98947 0.92727 0.99269 1.28696 0.94907 0.51485 0.93334 1.93485 1.88070 1.34957 1.33773 1.93485 1.88114 1.34887 1.33796 1.21712 0.98984 0.92853 0.99111 1.21267 0.96491 0.89625 1.00016 1.20381 0.94118 0.95437 1.10526 1.20170 0.97326 0.91079 0.97238 1.23028 0.96781 0.98850 1.13363 1.84098 1.06085 0.95751 1.76373 0.83920 0.86205 0.76522 0.90482 0.90473 0.81332 0.80832 0.83121 0.83121 0.80831 0.81332 0.85981 0.85984 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 62. 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 -0.67 -23.68 17.62 -20.66 -0.36 -24.05 16 2 C 0.54 17.92 8.02 34.08 0.27 18.20 16 3 O -0.68 -23.93 17.78 -20.65 -0.37 -24.30 16 4 C -0.17 -4.39 6.31 -37.74 -0.24 -4.63 16 5 C -0.14 -3.10 9.79 -40.31 -0.39 -3.50 16 6 C -0.02 -0.29 5.86 -107.14 -0.63 -0.92 16 7 C -0.16 -2.36 9.91 -38.56 -0.38 -2.74 16 8 C 0.20 2.25 6.63 -83.93 -0.56 1.69 16 9 N -0.75 -5.12 5.73 -59.93 -0.34 -5.46 16 10 C 0.17 0.61 5.03 -5.19 -0.03 0.59 16 11 C -0.09 -0.24 5.25 -104.53 -0.55 -0.79 16 12 C -0.06 -0.14 9.68 -39.63 -0.38 -0.52 16 13 C -0.11 -0.52 9.75 -39.25 -0.38 -0.91 16 14 C 0.33 2.45 9.80 -38.72 -0.38 2.07 16 15 O -0.67 -9.76 17.25 -57.73 -1.00 -10.76 16 16 O -0.67 -9.76 17.25 -57.73 -1.00 -10.76 16 17 C -0.11 -0.52 9.75 -39.25 -0.38 -0.91 16 18 C -0.06 -0.14 9.68 -39.63 -0.38 -0.52 16 19 C -0.18 -1.99 9.29 -39.44 -0.37 -2.35 16 20 C -0.04 -0.49 10.05 -39.31 -0.40 -0.88 16 21 C -0.20 -3.69 6.49 -38.27 -0.25 -3.94 16 22 S 0.11 2.41 23.02 -107.50 -2.47 -0.06 16 23 H 0.14 3.24 7.96 -52.49 -0.42 2.82 16 24 H 0.12 1.53 8.06 -52.49 -0.42 1.11 16 25 H 0.40 2.39 8.47 -40.82 -0.35 2.05 16 26 H 0.08 0.23 7.88 -51.93 -0.41 -0.18 16 27 H 0.08 0.23 7.88 -51.93 -0.41 -0.18 16 28 H 0.17 0.09 8.06 -52.48 -0.42 -0.33 16 29 H 0.17 0.85 7.77 -52.49 -0.41 0.45 16 30 H 0.33 3.95 8.90 45.56 0.41 4.35 16 31 H 0.33 3.95 8.90 45.56 0.41 4.35 16 32 H 0.17 0.85 7.77 -52.49 -0.41 0.45 16 33 H 0.17 0.10 8.06 -52.48 -0.42 -0.33 16 34 H 0.12 0.92 6.71 -52.49 -0.35 0.57 16 35 H 0.12 1.40 8.06 -52.49 -0.42 0.97 16 LS Contribution 334.42 15.07 5.04 5.04 Total: -1.00 -44.76 334.42 -9.55 -54.31 By element: Atomic # 1 Polarization: 19.73 SS G_CDS: -3.63 Total: 16.10 kcal Atomic # 6 Polarization: 5.35 SS G_CDS: -5.42 Total: -0.08 kcal Atomic # 7 Polarization: -5.12 SS G_CDS: -0.34 Total: -5.46 kcal Atomic # 8 Polarization: -67.14 SS G_CDS: -2.72 Total: -69.86 kcal Atomic # 16 Polarization: 2.41 SS G_CDS: -2.47 Total: -0.06 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -44.76 -9.55 -54.31 kcal The number of atoms in the molecule is 35 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. REAL300018435726.mol2 36 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 113.230 kcal (2) G-P(sol) polarization free energy of solvation -44.761 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 68.469 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.554 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.315 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.915 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.35 seconds