Wall clock time and date at job start Mon Jan 13 2020 19:32:42 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 1.21918 * 120.00031 * 2 1 4 4 C 1.50702 * 119.99617 * 179.72865 * 2 1 3 5 5 C 1.52996 * 109.47376 * 359.71783 * 4 2 1 6 6 H 1.09006 * 109.87145 * 52.12347 * 5 4 2 7 7 C 1.54323 * 109.88511 * 291.11207 * 5 4 2 8 8 C 1.55155 * 102.94080 * 218.38947 * 7 5 4 9 9 C 1.54910 * 101.58312 * 35.49851 * 8 7 5 10 10 N 1.47018 * 109.88329 * 173.13712 * 5 4 2 11 11 S 1.65600 * 125.82731 * 298.40975 * 10 5 4 12 12 O 1.42101 * 106.40002 * 18.44626 * 11 10 5 13 13 O 1.42097 * 106.40465 * 151.37163 * 11 10 5 14 14 C 1.76206 * 107.21466 * 264.91025 * 11 10 5 15 15 C 1.38234 * 120.00100 * 270.27321 * 14 11 10 16 16 C 1.38236 * 119.99887 * 180.02562 * 15 14 11 17 17 C 1.38236 * 119.99921 * 359.97438 * 16 15 14 18 Xx 1.80999 * 119.99903 * 179.97438 * 17 16 15 19 18 F 9.18425 * 118.48898 * 231.64657 * 5 1 2 20 19 F 1.60998 * 90.00277 * 134.99268 * 18 17 16 21 20 F 1.61011 * 89.99915 * 314.99293 * 18 17 16 22 21 F 1.60998 * 89.99967 * 224.99636 * 18 17 16 23 22 F 1.60999 * 90.00225 * 44.99171 * 18 17 16 24 23 C 1.38226 * 120.00215 * 359.94902 * 17 16 15 25 24 C 1.38239 * 120.00175 * 359.86412 * 24 17 16 26 25 H 1.09004 * 109.46933 * 119.72232 * 4 2 1 27 26 H 1.09005 * 109.47147 * 239.71844 * 4 2 1 28 27 H 1.09003 * 110.71989 * 336.75115 * 7 5 4 29 28 H 1.08998 * 110.72209 * 100.02106 * 7 5 4 30 29 H 1.09002 * 111.00468 * 153.57376 * 8 7 5 31 30 H 1.09001 * 111.00286 * 277.42160 * 8 7 5 32 31 H 1.09005 * 110.36377 * 81.83127 * 9 8 7 33 32 H 1.08998 * 110.36694 * 204.14889 * 9 8 7 34 33 H 1.07998 * 119.99886 * 359.97165 * 15 14 11 35 34 H 1.07995 * 119.99675 * 179.97438 * 16 15 14 36 35 H 1.08001 * 120.00424 * 180.02562 * 24 17 16 37 36 H 1.08001 * 120.00473 * 179.97438 * 25 24 17 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 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0062 5 6 0.9784 -2.4680 0.0188 6 1 0.2558 -2.3464 -0.7882 7 6 0.2458 -2.5175 1.3761 8 6 0.1326 -4.0396 1.6546 9 6 1.4660 -4.5636 1.0653 10 7 1.6961 -3.7412 -0.1403 11 16 2.6112 -4.1812 -1.4485 12 8 2.9189 -2.9812 -2.1447 13 8 3.6039 -5.0739 -0.9618 14 6 1.5746 -5.1243 -2.5166 15 6 1.4916 -6.4958 -2.3653 16 6 0.6788 -7.2357 -3.2037 17 6 -0.0515 -6.6039 -4.1928 18 9 -2.0634 -8.4344 -6.2661 19 9 -2.2916 -6.4888 -5.1079 20 9 0.0610 -8.6568 -5.4740 21 9 -0.5556 -6.7517 -6.5576 22 9 -1.6750 -8.3940 -4.0243 23 6 0.0302 -5.2323 -4.3431 24 6 0.8401 -4.4919 -3.5023 25 1 2.5956 -1.3693 -0.8860 26 1 2.6031 -1.3566 0.8939 27 1 0.8351 -2.0266 2.1506 28 1 -0.7428 -2.0652 1.2975 29 1 0.0738 -4.2378 2.7248 30 1 -0.7215 -4.4700 1.1317 31 1 2.2769 -4.4257 1.7806 32 1 1.3734 -5.6151 0.7936 33 1 2.0625 -6.9894 -1.5928 34 1 0.6143 -8.3072 -3.0857 35 1 -0.5407 -4.7386 -5.1156 36 1 0.9043 -3.4202 -3.6199 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300008115433.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 19:32:42 Heat of formation + Delta-G solvation = 209.374088 kcal Electronic energy + Delta-G solvation = -33808.492260 eV Core-core repulsion = 28009.136460 eV Total energy + Delta-G solvation = -5799.355801 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 32.92 seconds Orbital eigenvalues (eV) -43.25406 -43.12778 -43.01796 -42.94732 -42.70684 -40.59955 -38.81260 -37.61297 -36.70634 -36.16611 -32.60456 -32.30818 -32.26765 -30.97019 -30.58511 -25.70379 -24.21140 -23.89203 -22.06770 -21.03002 -19.74904 -18.43137 -17.72930 -17.53455 -16.94926 -16.09655 -16.00513 -15.60594 -15.18316 -14.92828 -14.81304 -14.06297 -14.03759 -14.01600 -13.75539 -13.64125 -13.52537 -13.39415 -13.38282 -13.19524 -13.03970 -13.02184 -12.95208 -12.89344 -12.69517 -12.52968 -12.46329 -12.46115 -12.33145 -12.30300 -12.06767 -11.78645 -11.65333 -11.25824 -11.12745 -10.97999 -10.84606 -10.78088 -10.50665 -10.44373 -10.27241 -9.94230 -9.06507 -7.65658 -7.54588 -7.09120 -4.19117 -3.69019 -2.80529 -0.77670 -0.17925 -0.06333 1.92599 2.66660 3.05109 3.27267 3.36424 3.42525 3.85708 4.15577 4.32701 4.34977 4.54588 4.62047 4.69175 4.87790 4.97503 5.04974 5.20187 5.32641 5.43731 5.58041 5.71834 5.82878 5.96926 6.01163 6.15316 6.26430 6.51464 6.61786 6.93227 6.94453 7.05019 10.53096 10.90388 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014628 B = 0.003264 C = 0.003149 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1913.706920 B = 8576.200178 C = 8890.155702 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.499 3.501 3 O -0.700 6.700 4 C -0.217 4.217 5 C 0.171 3.829 6 H 0.082 0.918 7 C -0.105 4.105 8 C -0.136 4.136 9 C 0.120 3.880 10 N -1.002 6.002 11 S 2.702 3.298 12 O -0.921 6.921 13 O -0.941 6.941 14 C -0.674 4.674 15 C 0.033 3.967 16 C -0.132 4.132 17 C 0.419 3.581 18 F -0.130 7.130 19 F -0.162 7.162 20 F -0.175 7.175 21 F -0.168 7.168 22 F -0.171 7.171 23 C -0.129 4.129 24 C 0.042 3.958 25 H 0.087 0.913 26 H 0.063 0.937 27 H 0.072 0.928 28 H 0.092 0.908 29 H 0.080 0.920 30 H 0.072 0.928 31 H 0.076 0.924 32 H 0.069 0.931 33 H 0.192 0.808 34 H 0.193 0.807 35 H 0.195 0.805 36 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.489 -18.394 -1.160 18.491 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 -0.614 6.614 2 C 0.334 3.666 3 O -0.616 6.616 4 C -0.258 4.258 5 C 0.068 3.932 6 H 0.100 0.900 7 C -0.144 4.144 8 C -0.175 4.175 9 C -0.005 4.005 10 N -0.843 5.843 11 S 2.786 3.214 12 O -0.911 6.911 13 O -0.932 6.932 14 C -0.753 4.753 15 C 0.015 3.985 16 C -0.150 4.150 17 C 0.413 3.587 18 F -0.130 7.130 19 F -0.160 7.160 20 F -0.173 7.173 21 F -0.166 7.166 22 F -0.170 7.170 23 C -0.147 4.147 24 C 0.024 3.976 25 H 0.106 0.894 26 H 0.081 0.919 27 H 0.091 0.909 28 H 0.111 0.889 29 H 0.099 0.901 30 H 0.091 0.909 31 H 0.094 0.906 32 H 0.088 0.912 33 H 0.209 0.791 34 H 0.210 0.790 35 H 0.212 0.788 36 H 0.215 0.785 Dipole moment (debyes) X Y Z Total from point charges 2.195 -17.884 -1.419 18.074 hybrid contribution -1.316 -1.566 -1.257 2.400 sum 0.879 -19.450 -2.675 19.652 Atomic orbital electron populations 1.90599 1.17704 1.90526 1.62547 1.18020 0.86291 0.85934 0.76338 1.90644 1.74170 1.34300 1.62458 1.23407 1.00229 0.99317 1.02833 1.21319 0.93108 0.79295 0.99493 0.90008 1.22554 1.02331 0.93875 0.95655 1.22877 0.96217 0.97356 1.01067 1.22130 0.98665 0.93370 0.86339 1.58877 1.69130 1.26888 1.29433 1.02252 0.73131 0.73488 0.72484 1.93667 1.81274 1.42836 1.73338 1.93611 1.53079 1.66938 1.79527 1.32403 1.18634 1.08177 1.16136 1.21277 0.91638 0.90605 0.95010 1.22048 0.95026 1.06170 0.91741 1.27197 0.78585 0.77347 0.75574 2.00000 1.56330 1.97688 1.58938 1.99922 1.63733 1.81869 1.70471 1.99922 1.34634 1.92646 1.90102 1.99922 1.54487 1.95691 1.66516 1.99920 1.79934 1.97819 1.39293 1.22140 1.01320 0.87736 1.03464 1.21429 0.87204 1.01424 0.87539 0.89440 0.91885 0.90921 0.88926 0.90115 0.90890 0.90557 0.91235 0.79090 0.79010 0.78812 0.78531 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 663. 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 -0.70 -22.07 15.81 -20.23 -0.32 -22.39 16 2 C 0.50 15.22 7.84 36.01 0.28 15.50 16 3 O -0.70 -24.45 18.00 -20.22 -0.36 -24.81 16 4 C -0.22 -4.95 5.30 -27.88 -0.15 -5.10 16 5 C 0.17 2.96 2.68 -66.96 -0.18 2.78 16 6 H 0.08 1.44 7.86 -51.93 -0.41 1.04 16 7 C -0.10 -1.64 5.56 -24.90 -0.14 -1.78 16 8 C -0.14 -1.38 7.08 -24.58 -0.17 -1.55 16 9 C 0.12 1.15 7.05 -2.35 -0.02 1.13 16 10 N -1.00 -12.62 3.41 -104.18 -0.36 -12.97 16 11 S 2.70 31.40 5.87 -107.50 -0.63 30.77 16 12 O -0.92 -14.15 14.42 -57.17 -0.82 -14.97 16 13 O -0.94 -11.58 16.95 -57.17 -0.97 -12.55 16 14 C -0.67 -5.27 5.97 -39.58 -0.24 -5.51 16 15 C 0.03 0.18 9.52 -39.58 -0.38 -0.20 16 16 C -0.13 -0.84 8.62 -39.58 -0.34 -1.18 16 17 C 0.42 3.88 4.82 -39.59 -0.19 3.69 16 18 F -0.13 -2.37 16.66 2.25 0.04 -2.34 16 19 F -0.16 -2.46 15.31 2.25 0.03 -2.43 16 20 F -0.17 -2.56 15.32 2.25 0.03 -2.53 16 21 F -0.17 -2.53 15.32 2.25 0.03 -2.50 16 22 F -0.17 -2.51 15.31 2.25 0.03 -2.48 16 23 C -0.13 -0.98 8.62 -39.59 -0.34 -1.32 16 24 C 0.04 0.31 9.52 -39.58 -0.38 -0.07 16 25 H 0.09 1.99 5.59 -51.93 -0.29 1.70 16 26 H 0.06 1.36 7.98 -51.93 -0.41 0.95 16 27 H 0.07 1.20 7.74 -51.93 -0.40 0.80 16 28 H 0.09 1.60 7.77 -51.93 -0.40 1.20 16 29 H 0.08 0.67 8.14 -51.93 -0.42 0.24 16 30 H 0.07 0.65 8.14 -51.93 -0.42 0.23 16 31 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 32 H 0.07 0.42 8.14 -51.93 -0.42 0.00 16 33 H 0.19 0.49 7.62 -52.49 -0.40 0.09 16 34 H 0.19 0.90 7.40 -52.49 -0.39 0.51 16 35 H 0.19 1.25 7.40 -52.49 -0.39 0.86 16 36 H 0.20 1.26 7.61 -52.49 -0.40 0.86 16 LS Contribution 334.50 15.07 5.04 5.04 Total: -1.00 -43.30 334.50 -5.67 -48.97 By element: Atomic # 1 Polarization: 13.96 SS G_CDS: -5.19 Total: 8.78 kcal Atomic # 6 Polarization: 8.65 SS G_CDS: -2.24 Total: 6.41 kcal Atomic # 7 Polarization: -12.62 SS G_CDS: -0.36 Total: -12.97 kcal Atomic # 8 Polarization: -72.24 SS G_CDS: -2.48 Total: -74.72 kcal Atomic # 9 Polarization: -12.45 SS G_CDS: 0.18 Total: -12.27 kcal Atomic # 16 Polarization: 31.40 SS G_CDS: -0.63 Total: 30.77 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -43.30 -5.67 -48.97 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. REAL300008115433.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 258.341 kcal (2) G-P(sol) polarization free energy of solvation -43.296 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.045 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.671 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.967 kcal (6) G-S(sol) free energy of system = (1) + (5) 209.374 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.92 seconds