Wall clock time and date at job start Fri Jan 17 2020 00:02:35 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 1.81402 * 1 3 3 C 1.76192 * 103.00342 * 2 1 4 4 C 1.38994 * 120.12384 * 0.02562 * 3 2 1 5 5 C 1.37879 * 120.15712 * 179.69897 * 4 3 2 6 6 C 1.39225 * 120.40802 * 0.55565 * 5 4 3 7 7 N 1.40020 * 119.87632 * 179.71855 * 6 5 4 8 8 C 1.46498 * 120.00414 * 359.72357 * 7 6 5 9 9 C 1.50694 * 109.47248 * 179.97438 * 8 7 6 10 10 C 1.38370 * 119.87616 * 90.00189 * 9 8 7 11 11 C 1.37981 * 120.12347 * 179.69876 * 10 9 8 12 12 C 1.39387 * 119.87163 * 0.27938 * 11 10 9 13 Xx 1.57008 * 120.11853 * 180.02562 * 12 11 10 14 13 O 1.41997 * 119.99910 * 0.02562 * 13 12 11 15 14 O 1.42002 * 120.00090 * 179.97438 * 13 12 11 16 15 C 1.39388 * 119.76308 * 359.97438 * 12 11 10 17 16 C 1.37977 * 119.87526 * 359.97438 * 16 12 11 18 17 C 1.38280 * 120.24456 * 359.44141 * 6 5 4 19 18 C 1.39941 * 119.83463 * 0.27756 * 18 6 5 20 19 C 1.46978 * 120.19638 * 179.97438 * 19 18 6 21 20 O 1.22371 * 120.00447 * 359.97438 * 20 19 18 22 21 O 1.22374 * 119.99818 * 179.97438 * 20 19 18 23 22 H 1.08997 * 109.47639 * 179.97438 * 1 2 3 24 23 H 1.09003 * 109.46630 * 299.99950 * 1 2 3 25 24 H 1.09003 * 109.46825 * 59.99483 * 1 2 3 26 25 H 1.08000 * 119.91834 * 359.97432 * 4 3 2 27 26 H 1.07996 * 119.79642 * 180.28930 * 5 4 3 28 27 H 0.97006 * 119.99878 * 179.72129 * 7 6 5 29 28 H 1.09004 * 109.46876 * 59.99894 * 8 7 6 30 29 H 1.09000 * 109.47221 * 300.00410 * 8 7 6 31 30 H 1.08002 * 119.94149 * 359.97438 * 10 9 8 32 31 H 1.07999 * 120.06310 * 180.25538 * 11 10 9 33 32 H 0.96701 * 114.00448 * 180.02562 * 14 13 12 34 33 H 0.96696 * 114.00064 * 180.02562 * 15 13 12 35 34 H 1.08003 * 120.06085 * 180.02562 * 16 12 11 36 35 H 1.07996 * 119.93636 * 180.02562 * 17 16 12 37 36 H 1.07994 * 120.08587 * 180.29883 * 18 6 5 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 1.8140 0.0000 0.0000 3 6 2.2105 1.7167 0.0000 4 6 1.1960 2.6669 0.0005 5 6 1.5055 4.0105 0.0068 6 6 2.8337 4.4278 0.0010 7 7 3.1353 5.7951 0.0015 8 6 2.0542 6.7837 0.0020 9 6 2.6422 8.1712 0.0031 10 6 2.9114 8.8067 -1.1962 11 6 3.4440 10.0796 -1.2012 12 6 3.7163 10.7229 0.0050 13 8 4.5926 12.8288 -1.2231 14 8 4.5978 12.8247 1.2364 15 6 3.4481 10.0759 1.2102 16 6 2.9145 8.8035 1.2034 17 6 3.8562 3.4969 0.0005 18 6 3.5538 2.1305 0.0000 19 6 4.6344 1.1342 -0.0011 20 8 5.8026 1.4985 -0.0020 21 8 4.3658 -0.0597 -0.0010 22 1 -0.3634 -1.0276 -0.0005 23 1 -0.3633 0.5139 0.8900 24 1 -0.3633 0.5139 -0.8900 25 1 0.1630 2.3520 0.0005 26 1 0.7127 4.7438 0.0119 27 1 4.0601 6.0878 0.0015 28 1 1.4394 6.6493 0.8920 29 1 1.4391 6.6501 -0.8879 30 1 2.7000 8.3073 -2.1302 31 1 3.6499 10.5763 -2.1378 32 1 4.9641 13.7157 -1.1214 33 1 4.9682 13.7123 1.1360 34 1 3.6569 10.5701 2.1476 35 1 2.7059 8.3016 2.1366 36 1 4.8856 3.8234 0.0009 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018402514.mol2 37 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 00:02:35 Heat of formation + Delta-G solvation = 46.013731 kcal Electronic energy + Delta-G solvation = -22804.179372 eV Core-core repulsion = 19001.298409 eV Total energy + Delta-G solvation = -3802.880963 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.091 amu Computer time = 3.22 seconds Orbital eigenvalues (eV) -40.49463 -38.90116 -36.95385 -35.33889 -32.50118 -32.26737 -32.26688 -32.02451 -31.63259 -30.37846 -28.81768 -28.04489 -25.71872 -23.69500 -22.97489 -21.73555 -21.65819 -18.60894 -17.42301 -16.65485 -16.40552 -16.09671 -15.70504 -15.60260 -14.69581 -14.66329 -14.37638 -14.19235 -14.08047 -13.94277 -13.80686 -13.65848 -13.45230 -13.40611 -12.92641 -12.59316 -12.54851 -12.23319 -12.17965 -11.84857 -11.20262 -10.68259 -10.39641 -10.28988 -10.18617 -10.09756 -10.02260 -9.38246 -9.14964 -8.24957 -7.88871 -7.61627 -7.58378 -7.23022 -6.18422 -5.50409 -2.26351 -0.05822 0.17118 1.84150 1.99009 2.44349 2.51011 3.46634 3.53417 3.58532 3.76861 3.86929 4.01598 4.13743 4.21211 4.68793 4.91823 5.00798 5.01563 5.16919 5.25554 5.29860 5.40962 5.57078 5.57163 5.58506 5.60763 5.89407 5.98258 6.04574 6.14855 6.23077 6.57432 6.64188 6.74790 7.10880 7.27803 7.32843 7.45887 7.60650 7.83612 10.34238 10.75415 Molecular weight = 305.09amu Principal moments of inertia in cm(-1) A = 0.025416 B = 0.002705 C = 0.002550 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1101.419100 B =10350.087022 C =10979.856713 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.219 4.219 2 S 0.008 5.992 3 C -0.112 4.112 4 C -0.110 4.110 5 C -0.178 4.178 6 C 0.180 3.820 7 N -0.755 5.755 8 C 0.171 3.829 9 C -0.090 4.090 10 C -0.056 4.056 11 C -0.109 4.109 12 C 0.327 3.673 13 O -0.676 6.676 14 O -0.676 6.676 15 C -0.109 4.109 16 C -0.056 4.056 17 C -0.130 4.130 18 C -0.080 4.080 19 C 0.515 3.485 20 O -0.682 6.682 21 O -0.648 6.648 22 H 0.091 0.909 23 H 0.065 0.935 24 H 0.065 0.935 25 H 0.117 0.883 26 H 0.114 0.886 27 H 0.400 0.600 28 H 0.075 0.925 29 H 0.075 0.925 30 H 0.170 0.830 31 H 0.174 0.826 32 H 0.333 0.667 33 H 0.333 0.667 34 H 0.174 0.826 35 H 0.170 0.830 36 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.374 15.442 0.013 19.788 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 -0.386 4.386 2 S 0.250 5.750 3 C -0.227 4.227 4 C -0.135 4.135 5 C -0.202 4.202 6 C 0.079 3.921 7 N -0.391 5.391 8 C 0.047 3.953 9 C -0.091 4.091 10 C -0.074 4.074 11 C -0.126 4.126 12 C 0.317 3.683 13 O -0.505 6.505 14 O -0.505 6.505 15 C -0.126 4.126 16 C -0.074 4.074 17 C -0.154 4.154 18 C -0.088 4.088 19 C 0.350 3.650 20 O -0.598 6.598 21 O -0.564 6.564 22 H 0.110 0.890 23 H 0.084 0.916 24 H 0.084 0.916 25 H 0.134 0.866 26 H 0.132 0.868 27 H 0.235 0.765 28 H 0.093 0.907 29 H 0.093 0.907 30 H 0.187 0.813 31 H 0.192 0.808 32 H 0.168 0.832 33 H 0.168 0.832 34 H 0.192 0.808 35 H 0.187 0.813 36 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges -12.211 12.751 0.012 17.655 hybrid contribution 0.105 3.942 0.001 3.944 sum -12.106 16.694 0.013 20.621 Atomic orbital electron populations 1.24200 1.05888 1.05123 1.03425 1.87419 0.95212 1.01107 1.91273 1.22107 0.95815 0.97765 1.07008 1.20768 0.97534 0.92428 1.02771 1.20324 0.93828 0.95440 1.10574 1.17633 0.93453 0.82807 0.98214 1.44431 1.07223 1.01643 1.85754 1.20080 0.90301 0.81945 1.02982 1.20549 0.98194 0.97547 0.92775 1.21278 0.96512 0.89553 1.00036 1.21710 0.99094 0.92720 0.99124 1.28677 0.95605 0.50674 0.93371 1.93493 1.88478 1.34424 1.34138 1.93492 1.88526 1.34373 1.34140 1.21709 0.99109 0.92678 0.99150 1.21276 0.96487 0.89588 1.00025 1.20837 0.98129 0.91509 1.04880 1.22410 0.94950 0.96213 0.95251 1.16658 0.85354 0.85540 0.77406 1.90750 1.22278 1.84924 1.61876 1.90633 1.84912 1.19329 1.61490 0.88990 0.91592 0.91596 0.86558 0.86839 0.76549 0.90743 0.90734 0.81296 0.80843 0.83246 0.83247 0.80842 0.81297 0.85317 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 -0.22 -3.36 9.15 101.05 0.92 -2.43 16 2 S 0.01 0.18 19.44 -107.50 -2.09 -1.91 16 3 C -0.11 -2.52 6.16 -38.43 -0.24 -2.76 16 4 C -0.11 -1.94 9.35 -39.43 -0.37 -2.30 16 5 C -0.18 -2.69 9.29 -39.35 -0.37 -3.06 16 6 C 0.18 2.87 6.65 -83.73 -0.56 2.32 16 7 N -0.76 -8.16 5.74 -59.80 -0.34 -8.51 16 8 C 0.17 1.14 5.03 -5.20 -0.03 1.11 16 9 C -0.09 -0.46 5.25 -104.53 -0.55 -1.01 16 10 C -0.06 -0.26 9.68 -39.63 -0.38 -0.64 16 11 C -0.11 -0.72 9.75 -39.25 -0.38 -1.10 16 12 C 0.33 3.01 9.80 -38.73 -0.38 2.63 16 13 O -0.68 -10.71 17.25 -57.73 -1.00 -11.71 16 14 O -0.68 -10.71 17.25 -57.73 -1.00 -11.71 16 15 C -0.11 -0.72 9.75 -39.25 -0.38 -1.10 16 16 C -0.06 -0.26 9.68 -39.63 -0.38 -0.64 16 17 C -0.13 -2.76 9.43 -38.93 -0.37 -3.13 16 18 C -0.08 -2.05 5.89 -104.84 -0.62 -2.67 16 19 C 0.52 16.56 7.98 34.27 0.27 16.84 16 20 O -0.68 -23.67 17.24 -20.60 -0.36 -24.02 16 21 O -0.65 -21.90 14.64 -20.61 -0.30 -22.20 16 22 H 0.09 1.25 8.14 -51.93 -0.42 0.82 16 23 H 0.07 0.93 7.75 -51.92 -0.40 0.52 16 24 H 0.06 0.93 7.75 -51.92 -0.40 0.52 16 25 H 0.12 1.74 5.88 -52.49 -0.31 1.43 16 26 H 0.11 1.28 6.70 -52.49 -0.35 0.93 16 27 H 0.40 4.09 8.47 -40.82 -0.35 3.74 16 28 H 0.07 0.45 7.87 -51.93 -0.41 0.04 16 29 H 0.07 0.45 7.89 -51.93 -0.41 0.04 16 30 H 0.17 0.47 8.06 -52.49 -0.42 0.05 16 31 H 0.17 1.14 7.77 -52.49 -0.41 0.73 16 32 H 0.33 4.35 8.90 45.56 0.41 4.76 16 33 H 0.33 4.35 8.90 45.56 0.41 4.76 16 34 H 0.17 1.14 7.77 -52.48 -0.41 0.73 16 35 H 0.17 0.47 8.06 -52.49 -0.42 0.05 16 36 H 0.13 2.79 7.65 -52.49 -0.40 2.39 16 LS Contribution 331.98 15.07 5.00 5.00 Total: -1.00 -43.31 331.98 -8.18 -51.50 By element: Atomic # 1 Polarization: 25.81 SS G_CDS: -4.30 Total: 21.51 kcal Atomic # 6 Polarization: 5.85 SS G_CDS: -3.80 Total: 2.05 kcal Atomic # 7 Polarization: -8.16 SS G_CDS: -0.34 Total: -8.51 kcal Atomic # 8 Polarization: -67.00 SS G_CDS: -2.65 Total: -69.65 kcal Atomic # 16 Polarization: 0.18 SS G_CDS: -2.09 Total: -1.91 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -43.31 -8.18 -51.50 kcal The number of atoms in the molecule is 36 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. REAL300018402514.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 97.511 kcal (2) G-P(sol) polarization free energy of solvation -43.313 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 54.198 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.184 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.497 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.014 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.22 seconds