Wall clock time and date at job start Wed Jan 15 2020 11:27:44 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 C 1.52992 * 1 3 3 N 1.46498 * 109.47401 * 2 1 4 4 C 1.34774 * 119.99964 * 276.93487 * 3 2 1 5 5 O 1.21596 * 120.00043 * 176.08985 * 4 3 2 6 6 C 1.47509 * 119.99956 * 356.09671 * 4 3 2 7 7 N 1.31176 * 122.58276 * 6.14473 * 6 4 3 8 8 S 1.56190 * 108.93848 * 180.02562 * 7 6 4 9 9 N 1.69338 * 97.40074 * 359.97438 * 8 7 6 10 10 C 1.30927 * 106.29745 * 359.73098 * 9 8 7 11 11 O 1.35790 * 123.73532 * 180.22089 * 10 9 8 12 12 C 1.46500 * 120.00005 * 96.93699 * 3 2 1 13 13 H 1.09001 * 109.47019 * 179.97438 * 12 3 2 14 14 C 1.52999 * 109.46997 * 60.00012 * 12 3 2 15 15 C 1.53002 * 109.46855 * 300.00081 * 12 3 2 16 16 N 1.46492 * 109.47294 * 304.99824 * 15 12 3 17 17 C 1.34775 * 120.00275 * 180.02562 * 16 15 12 18 18 O 1.21521 * 119.99934 * 0.02562 * 17 16 15 19 19 C 1.48095 * 120.00103 * 180.02562 * 17 16 15 20 20 C 1.39547 * 119.96703 * 359.72303 * 19 17 16 21 21 C 1.37944 * 119.91092 * 179.77893 * 20 19 17 22 22 C 1.39100 * 119.90525 * 0.48299 * 21 20 19 23 23 C 1.39423 * 120.34540 * 359.77043 * 22 21 20 24 24 C 1.37904 * 119.80387 * 359.97438 * 23 22 21 25 25 C 1.50550 * 107.92316 * 179.97438 * 23 22 21 26 26 O 1.42654 * 109.35088 * 0.02562 * 25 23 22 27 Xx 1.42091 * 108.78314 * 359.97438 * 26 25 23 28 27 O 1.42006 * 126.46965 * 180.02562 * 27 26 25 29 28 H 1.08996 * 109.47364 * 60.00245 * 1 2 3 30 29 H 1.09000 * 109.47764 * 180.02562 * 1 2 3 31 30 H 1.09002 * 109.47181 * 300.00296 * 1 2 3 32 31 H 1.09002 * 109.47181 * 239.99704 * 2 1 3 33 32 H 1.09007 * 109.47188 * 120.00470 * 2 1 3 34 33 H 1.09001 * 109.47093 * 299.99780 * 14 12 3 35 34 H 1.09000 * 109.47161 * 60.00243 * 14 12 3 36 35 H 1.09005 * 109.47135 * 179.97438 * 14 12 3 37 36 H 1.09006 * 109.46875 * 185.00147 * 15 12 3 38 37 H 1.08997 * 109.47421 * 65.00519 * 15 12 3 39 38 H 0.97006 * 119.99987 * 0.02562 * 16 15 12 40 39 H 1.07998 * 120.04617 * 0.02562 * 20 19 17 41 40 H 1.08002 * 120.04985 * 180.22894 * 21 20 19 42 41 H 1.07996 * 120.01790 * 179.97438 * 24 23 22 43 42 H 1.08997 * 109.50153 * 119.98615 * 25 23 22 44 43 H 1.08993 * 109.50257 * 240.01691 * 25 23 22 45 44 H 0.96695 * 114.00377 * 359.97438 * 28 27 26 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 6 1.5299 0.0000 0.0000 3 7 2.0183 1.3812 0.0000 4 6 2.1101 2.0635 -1.1586 5 8 2.4474 3.2317 -1.1512 6 6 1.8012 1.3931 -2.4358 7 7 1.3207 0.1740 -2.4956 8 16 1.1144 -0.2167 -3.9937 9 7 1.6590 1.2349 -4.6746 10 6 1.9916 2.0089 -3.6724 11 8 2.4736 3.2697 -3.8208 12 6 2.4070 2.0207 1.2594 13 1 2.7420 3.0389 1.0616 14 6 3.5443 1.2265 1.9050 15 6 1.2059 2.0533 2.2067 16 7 0.0775 2.7098 1.5422 17 6 -1.0954 2.8537 2.1903 18 8 -1.2167 2.4393 3.3262 19 6 -2.2363 3.5169 1.5182 20 6 -2.0944 3.9978 0.2159 21 6 -3.1593 4.6113 -0.4107 22 6 -4.3685 4.7578 0.2611 23 6 -4.5123 4.2834 1.5642 24 6 -3.4501 3.6652 2.1898 25 6 -5.9163 4.5866 2.0153 26 8 -6.6173 5.2503 0.9650 27 8 -6.0571 6.0048 -1.3911 28 1 -0.3634 0.5138 -0.8900 29 1 -0.3634 -1.0276 0.0005 30 1 -0.3634 0.5139 0.8900 31 1 1.8933 -0.5139 -0.8900 32 1 1.8933 -0.5139 0.8900 33 1 3.2097 0.2081 2.1027 34 1 4.3999 1.2032 1.2301 35 1 3.8338 1.7025 2.8418 36 1 1.4690 2.6071 3.1080 37 1 0.9269 1.0343 2.4749 38 1 0.1745 3.0410 0.6355 39 1 -1.1534 3.8862 -0.3022 40 1 -3.0531 4.9809 -1.4199 41 1 -3.5576 3.2968 3.1993 42 1 -6.4278 3.6565 2.2627 43 1 -5.8851 5.2291 2.8951 44 1 -6.9623 6.3398 -1.4488 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300031286077.mol2 45 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 11:27:44 Heat of formation + Delta-G solvation = 86.597897 kcal Electronic energy + Delta-G solvation = -35292.493143 eV Core-core repulsion = 30381.573119 eV Total energy + Delta-G solvation = -4910.920024 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 9.53 seconds Orbital eigenvalues (eV) -40.96043 -40.28321 -39.06717 -38.15781 -36.56267 -35.15705 -34.63526 -33.20315 -32.26170 -31.93324 -31.71889 -31.05498 -30.32790 -29.69588 -26.86392 -25.84613 -25.65381 -23.64251 -23.30892 -22.37556 -22.03608 -20.37494 -19.79195 -18.71970 -18.26671 -18.17922 -16.84614 -16.65439 -16.21412 -15.71108 -15.49527 -15.34679 -15.30440 -15.09604 -14.86995 -14.47020 -14.20697 -14.18670 -13.93601 -13.80004 -13.67059 -13.37832 -13.30836 -13.24724 -13.05306 -12.81598 -12.60219 -12.43258 -12.06149 -11.84476 -11.74664 -11.65768 -11.16693 -10.94667 -10.66638 -10.46200 -10.37306 -10.34673 -10.00188 -9.85165 -9.47163 -9.39620 -9.29992 -9.12044 -8.83498 -8.82410 -8.57425 -7.97236 -6.52563 -5.79137 -1.98629 -0.02260 0.43057 1.16108 2.22057 2.29344 2.67896 2.89399 3.10374 3.15298 3.17897 3.85546 3.91574 4.10191 4.18318 4.27662 4.34031 4.43717 4.78737 4.85760 5.03830 5.07543 5.13038 5.15899 5.28129 5.31493 5.38509 5.41438 5.43770 5.45221 5.48975 5.53364 5.58290 5.62427 5.67490 5.75893 5.83959 5.90950 5.94571 6.09793 6.19048 6.27358 6.42917 6.50366 6.76388 7.11351 7.47070 7.47679 7.79050 8.03442 8.52704 8.89102 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.008620 B = 0.003260 C = 0.002669 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3247.343918 B = 8587.522548 C =10490.228998 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.160 4.160 2 C 0.103 3.897 3 N -0.606 5.606 4 C 0.600 3.400 5 O -0.502 6.502 6 C -0.038 4.038 7 N -0.487 5.487 8 S 0.433 5.567 9 N -0.581 5.581 10 C 0.377 3.623 11 O -0.614 6.614 12 C 0.123 3.877 13 H 0.110 0.890 14 C -0.157 4.157 15 C 0.112 3.888 16 N -0.712 5.712 17 C 0.563 3.437 18 O -0.530 6.530 19 C -0.120 4.120 20 C -0.050 4.050 21 C -0.125 4.125 22 C 0.277 3.723 23 C -0.089 4.089 24 C -0.043 4.043 25 C 0.097 3.903 26 O -0.475 6.475 27 O -0.600 6.600 28 H 0.058 0.942 29 H 0.060 0.940 30 H 0.050 0.950 31 H 0.113 0.887 32 H 0.067 0.933 33 H 0.063 0.937 34 H 0.067 0.933 35 H 0.070 0.930 36 H 0.082 0.918 37 H 0.077 0.923 38 H 0.406 0.594 39 H 0.162 0.838 40 H 0.173 0.827 41 H 0.171 0.829 42 H 0.066 0.934 43 H 0.066 0.934 44 H 0.344 0.656 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.192 -7.280 13.567 15.443 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 -0.218 4.218 2 C -0.020 4.020 3 N -0.342 5.342 4 C 0.384 3.616 5 O -0.374 6.374 6 C -0.227 4.227 7 N -0.334 5.334 8 S 0.470 5.530 9 N -0.458 5.458 10 C 0.160 3.840 11 O -0.522 6.522 12 C 0.018 3.982 13 H 0.128 0.872 14 C -0.215 4.215 15 C -0.012 4.012 16 N -0.364 5.364 17 C 0.349 3.651 18 O -0.408 6.408 19 C -0.123 4.123 20 C -0.068 4.068 21 C -0.142 4.142 22 C 0.260 3.740 23 C -0.090 4.090 24 C -0.062 4.062 25 C 0.015 3.985 26 O -0.413 6.413 27 O -0.430 6.430 28 H 0.077 0.923 29 H 0.079 0.921 30 H 0.069 0.931 31 H 0.130 0.870 32 H 0.085 0.915 33 H 0.082 0.918 34 H 0.086 0.914 35 H 0.089 0.911 36 H 0.100 0.900 37 H 0.096 0.904 38 H 0.242 0.758 39 H 0.179 0.821 40 H 0.190 0.810 41 H 0.188 0.812 42 H 0.084 0.916 43 H 0.083 0.917 44 H 0.180 0.820 Dipole moment (debyes) X Y Z Total from point charges -1.118 -8.053 13.381 15.657 hybrid contribution -0.377 1.669 -0.016 1.711 sum -1.495 -6.384 13.365 14.887 Atomic orbital electron populations 1.22160 0.96136 1.01837 1.01680 1.21917 0.94591 0.81924 1.03601 1.47980 1.65960 1.14868 1.05424 1.17175 0.77339 0.85515 0.81592 1.90838 1.45770 1.15160 1.85676 1.22952 1.10015 0.91395 0.98310 1.72757 1.17504 1.17327 1.25793 1.81795 1.54587 1.25495 0.91098 1.77560 1.37508 1.04414 1.26367 1.20884 0.86246 0.92360 0.84523 1.93966 1.56544 1.10557 1.91107 1.21317 0.93476 0.99913 0.83449 0.87202 1.22059 0.97920 1.00461 1.01089 1.21862 0.85198 0.98610 0.95529 1.45893 1.11684 1.59798 1.18976 1.17893 0.82211 0.79270 0.85687 1.90792 1.82988 1.49481 1.17511 1.20185 0.95344 1.01990 0.94818 1.21353 0.97172 0.94968 0.93339 1.21583 0.87752 1.00562 1.04348 1.31007 0.68657 0.90691 0.83621 1.23429 0.98680 0.98090 0.88832 1.21067 0.88863 0.95135 1.01137 1.20500 0.85986 0.97932 0.94100 1.94980 1.37759 1.78634 1.29937 1.93525 1.31376 1.83386 1.34678 0.92339 0.92147 0.93097 0.86993 0.91477 0.91840 0.91356 0.91068 0.89966 0.90443 0.75754 0.82106 0.81002 0.81169 0.91637 0.91667 0.82048 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 102. 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 -0.16 -1.89 9.38 37.15 0.35 -1.54 16 2 C 0.10 1.25 4.94 -4.05 -0.02 1.23 16 3 N -0.61 -8.37 1.87 -167.34 -0.31 -8.68 16 4 C 0.60 11.56 7.30 -12.48 -0.09 11.47 16 5 O -0.50 -11.35 15.08 -12.84 -0.19 -11.55 16 6 C -0.04 -0.82 6.38 -83.92 -0.54 -1.35 16 7 N -0.49 -8.73 6.01 24.03 0.14 -8.59 16 8 S 0.43 7.80 24.20 -107.50 -2.60 5.20 16 9 N -0.58 -14.26 12.18 28.50 0.35 -13.91 16 10 C 0.38 10.01 8.18 -17.49 -0.14 9.87 16 11 O -0.61 -19.46 17.66 -37.21 -0.66 -20.11 16 12 C 0.12 1.35 2.79 -67.93 -0.19 1.16 16 13 H 0.11 1.40 6.90 -51.93 -0.36 1.04 16 14 C -0.16 -1.35 9.18 37.16 0.34 -1.01 16 15 C 0.11 1.11 4.35 -4.05 -0.02 1.09 16 16 N -0.71 -7.80 3.95 -61.17 -0.24 -8.04 16 17 C 0.56 6.53 7.57 -12.22 -0.09 6.44 16 18 O -0.53 -7.29 16.33 5.35 0.09 -7.20 16 19 C -0.12 -1.27 5.88 -104.89 -0.62 -1.88 16 20 C -0.05 -0.51 9.53 -39.20 -0.37 -0.88 16 21 C -0.12 -1.40 10.08 -39.37 -0.40 -1.80 16 22 C 0.28 3.73 10.27 -38.82 -0.40 3.33 16 23 C -0.09 -1.04 6.30 -104.38 -0.66 -1.69 16 24 C -0.04 -0.43 9.58 -39.23 -0.38 -0.81 16 25 C 0.10 1.25 7.74 35.93 0.28 1.53 16 26 O -0.48 -8.70 15.05 -56.57 -0.85 -9.56 16 27 O -0.60 -11.58 18.54 -56.57 -1.05 -12.63 16 28 H 0.06 0.82 6.92 -51.93 -0.36 0.46 16 29 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 30 H 0.05 0.58 5.12 -51.93 -0.27 0.31 16 31 H 0.11 1.56 5.26 -51.93 -0.27 1.29 16 32 H 0.07 0.64 6.45 -51.92 -0.33 0.31 16 33 H 0.06 0.48 6.67 -51.93 -0.35 0.14 16 34 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 35 H 0.07 0.48 8.14 -51.93 -0.42 0.06 16 36 H 0.08 0.74 8.14 -51.93 -0.42 0.32 16 37 H 0.08 0.75 7.14 -51.93 -0.37 0.38 16 38 H 0.41 4.77 5.89 -40.82 -0.24 4.53 16 39 H 0.16 1.57 6.39 -52.49 -0.34 1.24 16 40 H 0.17 1.80 8.06 -52.49 -0.42 1.38 16 41 H 0.17 1.45 7.64 -52.49 -0.40 1.05 16 42 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 43 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 44 H 0.34 5.56 9.30 45.56 0.42 5.98 16 LS Contribution 380.91 15.07 5.74 5.74 Total: -1.00 -36.26 380.91 -8.35 -44.61 By element: Atomic # 1 Polarization: 25.40 SS G_CDS: -5.82 Total: 19.57 kcal Atomic # 6 Polarization: 28.08 SS G_CDS: -2.94 Total: 25.14 kcal Atomic # 7 Polarization: -39.16 SS G_CDS: -0.06 Total: -39.22 kcal Atomic # 8 Polarization: -58.38 SS G_CDS: -2.66 Total: -61.05 kcal Atomic # 16 Polarization: 7.80 SS G_CDS: -2.60 Total: 5.20 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -36.26 -8.35 -44.61 kcal The number of atoms in the molecule is 44 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. REAL300031286077.mol2 45 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 131.210 kcal (2) G-P(sol) polarization free energy of solvation -36.262 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 94.948 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.350 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.612 kcal (6) G-S(sol) free energy of system = (1) + (5) 86.598 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.53 seconds