Wall clock time and date at job start Fri Jan 17 2020 00:09:57 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= 0 * 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 1.21926 * 1 3 3 O 1.21924 * 119.99904 * 2 1 4 4 C 1.50699 * 119.99991 * 180.02562 * 2 1 3 5 5 H 1.09000 * 109.47264 * 29.99279 * 4 2 1 6 6 C 1.53008 * 109.46915 * 269.99746 * 4 2 1 7 7 C 1.52993 * 109.47034 * 175.00292 * 6 4 2 8 8 S 1.81399 * 109.47245 * 180.02562 * 7 6 4 9 9 C 1.81400 * 103.00163 * 179.97438 * 8 7 6 10 10 F 1.39899 * 109.47089 * 59.99892 * 9 8 7 11 11 F 1.39903 * 109.46916 * 179.97438 * 9 8 7 12 12 F 1.39897 * 109.46798 * 299.99446 * 9 8 7 13 13 N 1.46897 * 109.47394 * 149.99939 * 4 2 1 14 14 H 1.00900 * 109.47682 * 174.99515 * 13 4 2 15 15 H 1.00897 * 109.47422 * 54.99442 * 13 4 2 16 16 C 1.46907 * 109.46918 * 294.99723 * 13 4 2 17 17 C 1.50692 * 109.47056 * 179.97438 * 16 13 4 18 18 C 1.37960 * 120.06593 * 254.96967 * 17 16 13 19 19 C 1.38386 * 120.12336 * 180.02562 * 18 17 16 20 20 C 1.38351 * 120.24787 * 359.70480 * 19 18 17 21 21 C 1.37994 * 120.11920 * 0.55234 * 20 19 18 22 22 C 1.39375 * 119.87640 * 359.46597 * 21 20 19 23 Xx 1.56995 * 120.12131 * 180.23215 * 22 21 20 24 23 O 1.42007 * 119.99879 * 46.31533 * 23 22 21 25 24 O 1.41998 * 120.00113 * 226.31552 * 23 22 21 26 25 H 1.09000 * 109.46985 * 294.99905 * 6 4 2 27 26 H 1.09000 * 109.47169 * 55.00055 * 6 4 2 28 27 H 1.09005 * 109.47310 * 299.99887 * 7 6 4 29 28 H 1.09005 * 109.47728 * 59.99632 * 7 6 4 30 29 H 1.08996 * 109.46869 * 59.99971 * 16 13 4 31 30 H 1.08997 * 109.46987 * 300.00111 * 16 13 4 32 31 H 1.08004 * 119.93189 * 0.02562 * 18 17 16 33 32 H 1.08007 * 119.87561 * 179.97438 * 19 18 17 34 33 H 1.07996 * 119.93964 * 180.29694 * 20 19 18 35 34 H 1.08000 * 120.06132 * 179.75243 * 21 20 19 36 35 H 0.96700 * 113.99996 * 359.97438 * 24 23 22 37 36 H 0.96697 * 114.00089 * 5.34170 * 25 23 22 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 1 1.3836 -2.0646 -0.5146 6 6 2.2278 -1.7474 1.4418 7 6 2.8814 -3.1307 1.4431 8 16 3.1831 -3.6554 3.1531 9 6 3.9472 -5.2881 2.9502 10 9 5.1277 -5.1617 2.2103 11 9 4.2410 -5.8250 4.2083 12 9 3.0625 -6.1363 2.2758 13 7 3.2563 -1.1292 -0.6930 14 1 3.7960 -1.9788 -0.6221 15 1 3.7668 -0.3701 -0.2674 16 6 3.0110 -0.8215 -2.1084 17 6 4.3277 -0.6405 -2.8186 18 6 4.7603 0.6241 -3.1607 19 6 5.9690 0.7917 -3.8134 20 6 6.7530 -0.3059 -4.1210 21 6 6.3277 -1.5758 -3.7882 22 6 5.1110 -1.7506 -3.1311 23 8 5.5218 -4.1033 -2.1278 24 8 3.2862 -3.5853 -3.0127 25 1 2.8902 -1.0321 1.9294 26 1 1.2815 -1.7921 1.9809 27 1 2.2190 -3.8460 0.9554 28 1 3.8277 -3.0860 0.9040 29 1 2.4281 0.0963 -2.1849 30 1 2.4595 -1.6416 -2.5681 31 1 4.1544 1.4848 -2.9187 32 1 6.3036 1.7835 -4.0798 33 1 7.6977 -0.1690 -4.6262 34 1 6.9386 -2.4323 -4.0324 35 1 6.4093 -3.7462 -1.9865 36 1 2.7750 -2.9297 -3.5065 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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) 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. CHARGE=0 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 REAL300018431346.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 00:09:57 Heat of formation + Delta-G solvation = -45.915106 kcal Electronic energy + Delta-G solvation = -28306.402654 eV Core-core repulsion = 23434.884634 eV Total energy + Delta-G solvation = -4871.518019 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 326.086 amu Computer time = 2.45 seconds Orbital eigenvalues (eV) -51.42307 -49.04542 -49.01868 -42.82594 -40.97184 -38.58207 -35.85061 -34.66420 -34.02127 -33.89617 -33.42707 -32.48347 -29.25888 -27.91373 -27.64070 -24.57373 -24.17052 -23.27372 -21.54743 -20.58204 -19.87773 -19.87188 -19.81875 -19.15835 -18.26588 -17.84246 -17.37653 -17.13144 -16.72892 -16.54828 -16.33318 -15.96449 -15.91626 -15.84518 -15.69912 -15.59757 -15.40061 -15.25865 -15.13051 -15.11477 -14.97494 -14.74273 -14.49463 -14.19645 -13.88726 -13.83866 -13.39938 -13.07819 -12.82356 -12.25365 -12.09266 -11.93741 -11.29518 -11.21518 -10.66831 -10.00007 -9.84754 -9.82737 -9.61800 -7.20513 -3.51456 -1.25502 -1.22863 -0.93338 0.17893 0.44254 1.44932 1.83422 1.86342 2.24756 2.33129 2.58571 2.62535 2.63431 2.70103 2.82492 2.89151 3.03057 3.11642 3.13495 3.18712 3.23346 3.40647 3.59294 3.61895 3.70177 3.80438 3.90976 3.94770 4.09001 4.19913 4.23072 4.33366 4.51109 4.53189 5.39681 5.65963 8.15170 8.40891 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.628 6.628 2 C 0.494 3.506 3 O -0.664 6.664 4 C -0.043 4.043 5 H 0.139 0.861 6 C -0.109 4.109 7 C -0.120 4.120 8 S -0.136 6.136 9 C 0.462 3.538 10 F -0.168 7.168 11 F -0.146 7.146 12 F -0.165 7.165 13 N -0.486 5.486 14 H 0.411 0.589 15 H 0.428 0.572 16 C 0.039 3.961 17 C -0.141 4.141 18 C -0.050 4.050 19 C -0.108 4.108 20 C -0.059 4.059 21 C -0.115 4.115 22 C 0.165 3.835 23 O -0.511 6.511 24 O -0.541 6.541 25 H 0.100 0.900 26 H 0.125 0.875 27 H 0.114 0.886 28 H 0.091 0.909 29 H 0.157 0.843 30 H 0.143 0.857 31 H 0.171 0.829 32 H 0.159 0.841 33 H 0.164 0.836 34 H 0.167 0.833 35 H 0.333 0.667 36 H 0.326 0.674 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.534 2.508 -7.527 14.833 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 -0.537 6.537 2 C 0.323 3.677 3 O -0.579 6.579 4 C -0.151 4.151 5 H 0.157 0.843 6 C -0.148 4.148 7 C -0.269 4.269 8 S 0.086 5.914 9 C 0.301 3.699 10 F -0.150 7.150 11 F -0.128 7.128 12 F -0.147 7.147 13 N 0.021 4.979 14 H 0.243 0.757 15 H 0.263 0.737 16 C -0.083 4.083 17 C -0.143 4.143 18 C -0.068 4.068 19 C -0.125 4.125 20 C -0.077 4.077 21 C -0.133 4.133 22 C 0.145 3.855 23 O -0.334 6.334 24 O -0.365 6.365 25 H 0.119 0.881 26 H 0.143 0.857 27 H 0.133 0.867 28 H 0.109 0.891 29 H 0.175 0.825 30 H 0.161 0.839 31 H 0.189 0.811 32 H 0.177 0.823 33 H 0.182 0.818 34 H 0.184 0.816 35 H 0.167 0.833 36 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges 11.413 2.402 -6.362 13.285 hybrid contribution 1.027 -1.540 -1.004 2.106 sum 12.440 0.862 -7.367 14.483 Atomic orbital electron populations 1.90935 1.15796 1.87798 1.59162 1.17873 0.86983 0.84073 0.78758 1.90857 1.73129 1.31364 1.62585 1.25596 0.83046 1.11950 0.94499 0.84330 1.21583 1.05611 0.92923 0.94690 1.23913 1.05286 1.02492 0.95178 1.88472 1.78283 1.12692 1.11958 1.22711 0.79241 0.91710 0.76280 1.93327 1.48709 1.95831 1.77120 1.93290 1.93269 1.86585 1.39623 1.93349 1.67583 1.73501 1.80265 1.44160 1.18779 1.19740 1.15235 0.75703 0.73737 1.22691 0.96317 1.10765 0.78537 1.20048 0.97640 0.89883 1.06683 1.21595 0.96473 0.93835 0.94902 1.21805 0.93430 1.01155 0.96137 1.21650 1.00693 0.88785 0.96565 1.21742 0.94348 0.99345 0.97848 1.30738 0.91805 0.64933 0.98027 1.94100 1.28586 1.25798 1.84955 1.94159 1.30053 1.33340 1.78968 0.88124 0.85694 0.86734 0.89075 0.82503 0.83927 0.81128 0.82320 0.81826 0.81583 0.83312 0.83875 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -0.63 -7.73 18.00 -20.23 -0.36 -8.09 16 2 C 0.49 2.85 6.11 36.01 0.22 3.07 16 3 O -0.66 -5.20 16.46 -20.23 -0.33 -5.53 16 4 C -0.04 0.13 2.36 -68.86 -0.16 -0.03 16 5 H 0.14 -0.51 8.09 -51.93 -0.42 -0.93 16 6 C -0.11 0.37 4.87 -26.73 -0.13 0.24 16 7 C -0.12 0.51 5.67 37.15 0.21 0.72 16 8 S -0.14 0.17 21.77 -107.50 -2.34 -2.17 16 9 C 0.46 0.23 3.51 101.05 0.35 0.58 16 10 F -0.17 -0.08 17.34 2.25 0.04 -0.04 16 11 F -0.15 -0.25 17.36 2.25 0.04 -0.21 16 12 F -0.17 -0.25 17.34 2.25 0.04 -0.21 16 13 N -0.49 3.99 1.50 -109.22 -0.16 3.82 16 14 H 0.41 -4.08 6.66 -39.29 -0.26 -4.34 16 15 H 0.43 -4.06 7.98 -39.29 -0.31 -4.37 16 16 C 0.04 -0.32 4.90 -4.98 -0.02 -0.34 16 17 C -0.14 1.30 5.38 -104.29 -0.56 0.74 16 18 C -0.05 0.48 9.66 -39.63 -0.38 0.10 16 19 C -0.11 1.10 10.04 -39.49 -0.40 0.70 16 20 C -0.06 0.60 10.03 -39.63 -0.40 0.21 16 21 C -0.11 1.05 9.86 -39.25 -0.39 0.66 16 22 C 0.16 -1.30 8.81 -38.72 -0.34 -1.64 16 23 O -0.51 0.20 17.89 -57.73 -1.03 -0.84 16 24 O -0.54 0.22 16.80 -57.73 -0.97 -0.75 16 25 H 0.10 -0.42 8.14 -51.93 -0.42 -0.84 16 26 H 0.12 -0.15 8.14 -51.93 -0.42 -0.57 16 27 H 0.11 -0.47 8.14 -51.92 -0.42 -0.89 16 28 H 0.09 -0.61 6.63 -51.92 -0.34 -0.95 16 29 H 0.16 -1.00 6.54 -51.93 -0.34 -1.34 16 30 H 0.14 -1.19 4.86 -51.93 -0.25 -1.45 16 31 H 0.17 -1.76 8.00 -52.48 -0.42 -2.18 16 32 H 0.16 -1.83 8.06 -52.48 -0.42 -2.26 16 33 H 0.16 -1.97 8.06 -52.49 -0.42 -2.39 16 34 H 0.17 -1.64 8.06 -52.49 -0.42 -2.06 16 35 H 0.33 -1.74 8.82 45.56 0.40 -1.34 16 36 H 0.33 -1.44 6.74 45.56 0.31 -1.13 16 LS Contribution 338.57 15.07 5.10 5.10 Total: 0.00 -24.79 338.57 -6.16 -30.95 By element: Atomic # 1 Polarization: -22.86 SS G_CDS: -4.18 Total: -27.04 kcal Atomic # 6 Polarization: 7.00 SS G_CDS: -2.00 Total: 5.01 kcal Atomic # 7 Polarization: 3.99 SS G_CDS: -0.16 Total: 3.82 kcal Atomic # 8 Polarization: -12.51 SS G_CDS: -2.70 Total: -15.21 kcal Atomic # 9 Polarization: -0.58 SS G_CDS: 0.12 Total: -0.46 kcal Atomic # 16 Polarization: 0.17 SS G_CDS: -2.34 Total: -2.17 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -24.79 -6.16 -30.95 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. REAL300018431346.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 -14.963 kcal (2) G-P(sol) polarization free energy of solvation -24.790 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -39.753 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.162 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.952 kcal (6) G-S(sol) free energy of system = (1) + (5) -45.915 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.45 seconds