Wall clock time and date at job start Wed Jan 15 2020 13:05:35 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53001 * 119.65045 * 224.27697 * 4 2 1 6 6 C 1.53000 * 60.00069 * 237.82337 * 5 4 2 7 7 H 1.08997 * 119.65732 * 122.17427 * 6 5 4 8 8 C 1.53004 * 119.21416 * 288.69601 * 6 5 4 9 9 H 1.08997 * 113.13259 * 299.75192 * 8 6 5 10 10 N 1.46508 * 113.13187 * 170.35836 * 8 6 5 11 11 S 1.65600 * 120.00011 * 144.99573 * 10 8 6 12 12 O 1.42099 * 106.40417 * 178.54003 * 11 10 8 13 13 O 1.42102 * 106.40416 * 311.46638 * 11 10 8 14 14 C 1.76202 * 107.21726 * 65.00007 * 11 10 8 15 15 C 1.38236 * 120.00523 * 270.27534 * 14 11 10 16 16 C 1.38225 * 120.00226 * 179.97438 * 15 14 11 17 17 C 1.38233 * 120.00106 * 359.97438 * 16 15 14 18 Xx 1.81004 * 119.99959 * 179.97438 * 17 16 15 19 18 F 9.54305 * 88.96800 * 194.71751 * 4 1 2 20 19 F 1.61004 * 89.99970 * 134.99881 * 18 17 16 21 20 F 1.61004 * 90.00030 * 314.99881 * 18 17 16 22 21 F 1.61003 * 89.99867 * 224.99863 * 18 17 16 23 22 F 1.60993 * 90.00079 * 44.99904 * 18 17 16 24 23 C 1.38229 * 120.00302 * 359.95191 * 17 16 15 25 24 C 1.38241 * 119.99627 * 89.99713 * 14 11 10 26 25 C 1.52999 * 119.74430 * 30.89854 * 4 2 1 27 26 H 1.09004 * 117.49864 * 345.30896 * 5 4 2 28 27 H 1.08993 * 117.50342 * 130.33258 * 5 4 2 29 28 H 0.97002 * 119.99845 * 325.00554 * 10 8 6 30 29 H 1.08003 * 119.99041 * 359.97425 * 15 14 11 31 30 H 1.07999 * 119.99977 * 179.97438 * 16 15 14 32 31 H 1.08000 * 120.00930 * 180.02562 * 24 17 16 33 32 H 1.07997 * 119.99974 * 0.21137 * 25 14 11 34 33 H 1.09006 * 113.03190 * 253.67455 * 26 4 2 35 34 H 1.09003 * 113.23396 * 23.09180 * 26 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 3.1757 -1.4800 0.9353 6 6 3.3426 -1.6619 -0.5747 7 1 4.0623 -1.0476 -1.1157 8 6 2.7381 -2.8948 -1.2497 9 1 3.1375 -3.8329 -0.8644 10 7 2.7780 -2.8277 -2.7127 11 16 3.0201 -4.2058 -3.5984 12 8 2.9723 -3.8183 -4.9647 13 8 4.1356 -4.8662 -3.0163 14 6 1.6272 -5.2507 -3.3286 15 6 1.6356 -6.1585 -2.2861 16 6 0.5427 -6.9777 -2.0742 17 6 -0.5590 -6.8889 -2.9044 18 9 -3.2619 -8.9184 -2.3821 19 9 -2.9732 -6.7034 -2.8293 20 9 -1.0066 -9.2210 -2.4252 21 9 -2.0628 -8.2725 -4.2054 22 9 -1.9171 -7.6520 -1.0492 23 6 -0.5682 -5.9801 -3.9459 24 6 0.5236 -5.1585 -4.1560 25 6 1.3653 -2.5355 -0.6702 26 1 3.6001 -0.5817 1.3838 27 1 3.2060 -2.3751 1.5564 28 1 2.6628 -1.9761 -3.1624 29 1 2.4963 -6.2275 -1.6373 30 1 0.5494 -7.6873 -1.2600 31 1 -1.4291 -5.9104 -4.5943 32 1 0.5165 -4.4486 -4.9697 33 1 0.9942 -3.2735 0.0410 34 1 0.6295 -2.2866 -1.4350 RHF calculation, no. of doubly occupied orbitals= 65 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 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 REAL300010965362.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:05:35 Heat of formation + Delta-G solvation = 266.781199 kcal Electronic energy + Delta-G solvation = -32754.584864 eV Core-core repulsion = 26985.029901 eV Total energy + Delta-G solvation = -5769.554963 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 40.19 seconds Orbital eigenvalues (eV) -43.24182 -43.11826 -43.00582 -42.94280 -42.69787 -40.66044 -40.07716 -37.79868 -36.46286 -36.41303 -33.94393 -32.65640 -32.34852 -32.32120 -28.29889 -24.79756 -24.26876 -23.98052 -21.70950 -20.27473 -20.13367 -18.96464 -17.84334 -17.04324 -16.93805 -16.32936 -16.11418 -15.77282 -15.29404 -14.99040 -14.82014 -14.49552 -14.20821 -14.02905 -13.82746 -13.63394 -13.50398 -13.38816 -13.19855 -13.01122 -13.00786 -12.97006 -12.91818 -12.78745 -12.70186 -12.63635 -12.58320 -12.46409 -12.45113 -12.30248 -11.96771 -11.89326 -11.64187 -11.24833 -10.90875 -10.79718 -10.76921 -10.53941 -10.26363 -10.00154 -9.74037 -8.62722 -7.75482 -7.64019 -7.17297 -4.17933 -3.67717 -2.82507 -0.83481 -0.22100 -0.21761 1.86821 2.44344 3.01528 3.13555 3.21916 3.35828 3.77963 3.81328 4.11590 4.27902 4.30751 4.44074 4.56070 4.62240 4.79901 4.87536 4.90299 5.13393 5.18724 5.48486 5.51310 5.87983 5.94749 6.14050 6.24233 6.37418 6.54651 6.72294 6.74446 6.96644 10.43818 10.85925 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.011477 B = 0.003596 C = 0.003086 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2438.992670 B = 7783.993807 C = 9070.598705 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.529 3.471 3 O -0.694 6.694 4 C -0.205 4.205 5 C -0.094 4.094 6 C -0.199 4.199 7 H 0.113 0.887 8 C 0.156 3.844 9 H 0.104 0.896 10 N -1.086 6.086 11 S 2.701 3.299 12 O -0.942 6.942 13 O -0.936 6.936 14 C -0.674 4.674 15 C 0.037 3.963 16 C -0.129 4.129 17 C 0.424 3.576 18 F -0.128 7.128 19 F -0.160 7.160 20 F -0.176 7.176 21 F -0.175 7.175 22 F -0.162 7.162 23 C -0.129 4.129 24 C 0.041 3.959 25 C -0.096 4.096 26 H 0.115 0.885 27 H 0.081 0.919 28 H 0.428 0.572 29 H 0.194 0.806 30 H 0.195 0.805 31 H 0.195 0.805 32 H 0.195 0.805 33 H 0.073 0.927 34 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.859 -16.279 -8.531 19.290 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 0.364 3.636 3 O -0.610 6.610 4 C -0.208 4.208 5 C -0.132 4.132 6 C -0.219 4.219 7 H 0.131 0.869 8 C 0.049 3.951 9 H 0.122 0.878 10 N -0.847 5.847 11 S 2.784 3.216 12 O -0.932 6.932 13 O -0.926 6.926 14 C -0.755 4.755 15 C 0.018 3.982 16 C -0.147 4.147 17 C 0.418 3.582 18 F -0.128 7.128 19 F -0.159 7.159 20 F -0.174 7.174 21 F -0.174 7.174 22 F -0.160 7.160 23 C -0.147 4.147 24 C 0.023 3.977 25 C -0.135 4.135 26 H 0.133 0.867 27 H 0.099 0.901 28 H 0.266 0.734 29 H 0.211 0.789 30 H 0.212 0.788 31 H 0.212 0.788 32 H 0.212 0.788 33 H 0.092 0.908 34 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 6.362 -16.293 -9.009 19.675 hybrid contribution -1.841 -0.966 0.357 2.110 sum 4.521 -17.259 -8.652 19.829 Atomic orbital electron populations 1.90635 1.17489 1.90035 1.62347 1.17187 0.85738 0.84412 0.76247 1.90636 1.74177 1.33656 1.62494 1.24830 0.89844 1.02338 1.03740 1.22537 0.99060 1.02366 0.89194 1.23587 1.02668 0.98899 0.96782 0.86890 1.21224 0.97549 0.98983 0.77340 0.87791 1.55217 1.89447 1.24215 1.15789 1.02165 0.73343 0.72878 0.73207 1.93649 1.86354 1.81788 1.31374 1.93652 1.45413 1.75011 1.78545 1.32092 1.21687 1.16610 1.05066 1.21295 0.94710 0.88044 0.94124 1.22056 0.87331 1.02938 1.02375 1.27125 0.57320 0.77238 0.96563 2.00000 1.83353 1.61917 1.67525 1.99924 1.87119 1.36733 1.92091 1.99920 1.62874 1.66013 1.88579 1.99920 1.84623 1.87180 1.45638 1.99923 1.98649 1.65710 1.51716 1.22080 1.02469 0.92566 0.97614 1.21282 0.85976 0.93546 0.96918 1.22539 0.95417 0.96352 0.99176 0.86702 0.90102 0.73428 0.78904 0.78835 0.78845 0.78808 0.90807 0.88930 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 904. 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 -23.34 17.80 -20.23 -0.36 -23.70 16 2 C 0.53 16.22 7.88 36.00 0.28 16.51 16 3 O -0.69 -23.47 17.94 -20.23 -0.36 -23.84 16 4 C -0.20 -4.47 3.55 -155.66 -0.55 -5.02 16 5 C -0.09 -1.68 10.12 -26.73 -0.27 -1.95 16 6 C -0.20 -3.35 7.79 -90.62 -0.71 -4.06 16 7 H 0.11 1.90 8.14 -51.93 -0.42 1.48 16 8 C 0.16 1.95 4.41 -67.78 -0.30 1.65 16 9 H 0.10 0.94 7.73 -51.93 -0.40 0.54 16 10 N -1.09 -11.00 5.73 -4.76 -0.03 -11.02 16 11 S 2.70 22.19 5.71 -107.50 -0.61 21.58 16 12 O -0.94 -9.51 17.28 -57.17 -0.99 -10.50 16 13 O -0.94 -9.51 16.79 -57.17 -0.96 -10.47 16 14 C -0.67 -4.03 5.95 -39.58 -0.24 -4.27 16 15 C 0.04 0.18 9.52 -39.59 -0.38 -0.20 16 16 C -0.13 -0.80 8.62 -39.59 -0.34 -1.14 16 17 C 0.42 3.75 4.82 -39.59 -0.19 3.56 16 18 F -0.13 -2.36 16.66 2.25 0.04 -2.32 16 19 F -0.16 -2.47 15.31 2.25 0.03 -2.44 16 20 F -0.18 -2.55 15.31 2.25 0.03 -2.52 16 21 F -0.18 -2.56 15.31 2.25 0.03 -2.53 16 22 F -0.16 -2.47 15.31 2.25 0.03 -2.43 16 23 C -0.13 -0.82 8.62 -39.58 -0.34 -1.17 16 24 C 0.04 0.21 9.52 -39.58 -0.38 -0.17 16 25 C -0.10 -1.55 7.41 -26.59 -0.20 -1.75 16 26 H 0.11 2.17 8.14 -51.93 -0.42 1.75 16 27 H 0.08 1.16 8.14 -51.93 -0.42 0.73 16 28 H 0.43 4.33 8.93 -34.47 -0.31 4.02 16 29 H 0.19 0.43 7.62 -52.48 -0.40 0.03 16 30 H 0.19 0.93 7.40 -52.49 -0.39 0.54 16 31 H 0.19 0.99 7.40 -52.49 -0.39 0.60 16 32 H 0.20 0.50 7.62 -52.49 -0.40 0.10 16 33 H 0.07 1.04 8.14 -51.93 -0.42 0.62 16 34 H 0.09 1.57 8.12 -51.93 -0.42 1.15 16 LS Contribution 334.73 15.07 5.04 5.04 Total: -1.00 -45.49 334.73 -6.09 -51.59 By element: Atomic # 1 Polarization: 15.96 SS G_CDS: -4.40 Total: 11.56 kcal Atomic # 6 Polarization: 5.60 SS G_CDS: -3.60 Total: 2.00 kcal Atomic # 7 Polarization: -11.00 SS G_CDS: -0.03 Total: -11.02 kcal Atomic # 8 Polarization: -65.84 SS G_CDS: -2.67 Total: -68.51 kcal Atomic # 9 Polarization: -12.41 SS G_CDS: 0.18 Total: -12.23 kcal Atomic # 16 Polarization: 22.19 SS G_CDS: -0.61 Total: 21.58 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -45.49 -6.09 -51.59 kcal The number of atoms in the molecule is 34 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. REAL300010965362.mol2 35 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 318.369 kcal (2) G-P(sol) polarization free energy of solvation -45.494 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 272.875 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.094 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.587 kcal (6) G-S(sol) free energy of system = (1) + (5) 266.781 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.19 seconds