Wall clock time and date at job start Wed Jan 15 2020 13:10:57 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= -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 1.46496 * 109.47545 * 2 1 4 4 C 1.46505 * 119.99754 * 269.99828 * 3 2 1 5 5 C 1.53002 * 109.47241 * 269.99579 * 4 3 2 6 6 N 1.46495 * 109.47279 * 180.02562 * 5 4 3 7 7 C 1.34775 * 120.00054 * 180.02562 * 6 5 4 8 8 O 1.21588 * 120.00166 * 0.02562 * 7 6 5 9 9 C 1.47514 * 120.00021 * 180.02562 * 7 6 5 10 10 N 1.31180 * 122.57799 * 359.70819 * 9 7 6 11 11 S 1.56195 * 108.93189 * 179.89125 * 10 9 7 12 12 N 1.69337 * 97.40285 * 0.32513 * 11 10 9 13 13 C 1.30926 * 106.29811 * 359.81024 * 12 11 10 14 14 O 1.35786 * 123.73873 * 179.97438 * 13 12 11 15 15 C 1.34775 * 120.00381 * 89.99564 * 3 2 1 16 16 O 1.21277 * 120.00341 * 180.02562 * 15 3 2 17 17 C 1.50701 * 119.99672 * 0.02562 * 15 3 2 18 18 C 1.53006 * 109.47124 * 180.02562 * 17 15 3 19 19 O 1.42659 * 109.49804 * 294.89371 * 18 17 15 20 Xx 1.42108 * 108.78294 * 240.01362 * 19 18 17 21 20 O 1.41996 * 126.48019 * 180.02562 * 20 19 18 22 21 C 1.57030 * 107.03931 * 0.02562 * 20 19 18 23 22 C 1.39095 * 132.97013 * 180.02562 * 22 20 19 24 23 C 1.38063 * 119.70817 * 179.97438 * 23 22 20 25 24 C 1.38392 * 120.06062 * 0.03769 * 24 23 22 26 25 C 1.38370 * 120.38001 * 359.93828 * 25 24 23 27 26 C 1.37975 * 120.07384 * 0.04615 * 26 25 24 28 27 H 1.09006 * 109.47094 * 60.00257 * 1 2 3 29 28 H 1.08995 * 109.47511 * 180.02562 * 1 2 3 30 29 H 1.08997 * 109.47643 * 300.00627 * 1 2 3 31 30 H 1.09001 * 109.47050 * 239.99796 * 2 1 3 32 31 H 1.09006 * 109.47094 * 119.99743 * 2 1 3 33 32 H 1.08996 * 109.46979 * 29.99638 * 4 3 2 34 33 H 1.09004 * 109.46764 * 149.99686 * 4 3 2 35 34 H 1.09000 * 109.46965 * 300.00376 * 5 4 3 36 35 H 1.09008 * 109.46478 * 60.00065 * 5 4 3 37 36 H 0.97007 * 119.99947 * 0.02562 * 6 5 4 38 37 H 1.08994 * 109.47496 * 59.99517 * 17 15 3 39 38 H 1.09007 * 109.46882 * 299.99644 * 17 15 3 40 39 H 1.09004 * 109.49611 * 54.92341 * 18 17 15 41 40 H 0.96696 * 114.00148 * 359.97044 * 21 20 19 42 41 H 1.07999 * 120.14562 * 359.71885 * 23 22 20 43 42 H 1.08006 * 119.97237 * 179.97438 * 24 23 22 44 43 H 1.08004 * 119.81352 * 179.97438 * 25 24 23 45 44 H 1.07997 * 119.96239 * 180.02562 * 26 25 24 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 1.3811 0.0000 4 6 2.2626 2.0717 -1.2688 5 6 3.7076 1.8312 -1.7104 6 7 3.9520 2.5222 -2.9788 7 6 5.1647 2.4505 -3.5626 8 8 6.0557 1.8118 -3.0367 9 6 5.4110 3.1467 -4.8395 10 7 4.4853 3.8448 -5.4534 11 16 5.0874 4.4419 -6.7651 12 7 6.6435 3.7932 -6.6060 13 6 6.6439 3.1087 -5.4899 14 8 7.7249 2.4359 -5.0182 15 6 2.2430 2.0166 1.1671 16 8 2.6469 3.1601 1.1671 17 6 1.9922 1.3060 2.4723 18 6 2.3229 2.2437 3.6352 19 8 3.7193 2.5354 3.6294 20 8 5.6450 2.2030 5.2469 21 6 3.1169 1.4720 5.7028 22 6 3.0668 0.8907 6.9655 23 6 1.8646 0.4201 7.4549 24 6 0.7157 0.5266 6.6908 25 6 0.7619 1.1048 5.4345 26 6 1.9575 1.5789 4.9351 27 1 -0.3633 0.5138 -0.8901 28 1 -0.3634 -1.0276 0.0005 29 1 -0.3634 0.5139 0.8899 30 1 1.8932 -0.5139 -0.8900 31 1 1.8933 -0.5138 0.8901 32 1 1.5818 1.6875 -2.0284 33 1 2.0956 3.1410 -1.1385 34 1 4.3884 2.2153 -0.9507 35 1 3.8745 0.7619 -1.8407 36 1 3.2410 3.0315 -3.3986 37 1 2.6226 0.4187 2.5299 38 1 0.9442 1.0116 2.5301 39 1 1.7578 3.1697 3.5279 40 1 6.2122 2.6201 4.5842 41 1 3.9651 0.8040 7.5587 42 1 1.8209 -0.0324 8.4346 43 1 -0.2225 0.1568 7.0774 44 1 -0.1389 1.1848 4.8441 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 REAL300032071859.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 13:10:57 Heat of formation + Delta-G solvation = 73.208904 kcal Electronic energy + Delta-G solvation = -33316.335577 eV Core-core repulsion = 28404.834963 eV Total energy + Delta-G solvation = -4911.500614 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 = 17.24 seconds Orbital eigenvalues (eV) -40.43243 -39.86359 -39.49917 -37.72356 -36.48700 -35.57329 -34.48710 -32.90225 -31.83827 -31.61233 -31.31136 -30.82714 -30.33847 -30.22112 -28.35698 -25.70188 -24.63429 -23.68894 -23.05700 -22.53086 -21.02416 -20.60591 -19.30658 -18.83538 -17.87476 -17.66367 -16.83785 -16.79825 -16.59394 -16.15740 -15.43261 -15.29793 -15.24881 -15.15527 -14.52189 -14.41168 -14.23061 -14.13594 -14.04551 -13.76454 -13.57294 -13.40386 -13.28968 -13.01144 -12.97643 -12.93788 -12.76279 -12.21187 -12.09896 -11.90455 -11.67436 -11.64554 -11.34954 -11.22911 -10.65306 -10.63145 -10.11125 -10.01646 -9.85745 -9.77276 -9.54201 -9.26202 -9.22077 -8.85309 -8.74233 -8.64674 -8.61921 -7.87586 -6.33950 -5.67833 -1.85738 0.34148 0.37867 1.33447 2.41598 2.61035 2.71122 2.82122 3.04551 3.43158 3.74303 3.82001 3.92824 4.16684 4.34908 4.36635 4.38453 4.40200 4.60369 4.77751 4.79495 4.86117 4.90068 5.00965 5.04049 5.10497 5.15043 5.20812 5.36267 5.40138 5.44115 5.46380 5.52034 5.55639 5.63242 5.77301 5.78185 5.80970 5.84511 5.95885 6.08460 6.38885 6.43918 6.57703 6.84371 7.25018 7.67659 7.87457 8.16844 8.19760 8.84031 8.98479 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.014936 B = 0.001816 C = 0.001695 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1874.160033 B =15410.610361 C =16512.410147 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.171 4.171 2 C 0.101 3.899 3 N -0.614 5.614 4 C 0.108 3.892 5 C 0.108 3.892 6 N -0.723 5.723 7 C 0.601 3.399 8 O -0.497 6.497 9 C -0.027 4.027 10 N -0.504 5.504 11 S 0.451 5.549 12 N -0.582 5.582 13 C 0.376 3.624 14 O -0.603 6.603 15 C 0.519 3.481 16 O -0.516 6.516 17 C -0.154 4.154 18 C 0.135 3.865 19 O -0.410 6.410 20 O -0.627 6.627 21 C 0.237 3.763 22 C -0.126 4.126 23 C -0.087 4.087 24 C -0.112 4.112 25 C -0.099 4.099 26 C -0.082 4.082 27 H 0.060 0.940 28 H 0.068 0.932 29 H 0.056 0.944 30 H 0.083 0.917 31 H 0.081 0.919 32 H 0.082 0.918 33 H 0.090 0.910 34 H 0.072 0.928 35 H 0.066 0.934 36 H 0.404 0.596 37 H 0.099 0.901 38 H 0.094 0.906 39 H 0.087 0.913 40 H 0.343 0.657 41 H 0.160 0.840 42 H 0.155 0.845 43 H 0.146 0.854 44 H 0.154 0.846 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.955 -8.042 19.474 32.660 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 -0.229 4.229 2 C -0.022 4.022 3 N -0.349 5.349 4 C -0.015 4.015 5 C -0.017 4.017 6 N -0.379 5.379 7 C 0.382 3.618 8 O -0.369 6.369 9 C -0.217 4.217 10 N -0.350 5.350 11 S 0.486 5.514 12 N -0.460 5.460 13 C 0.159 3.841 14 O -0.511 6.511 15 C 0.307 3.693 16 O -0.390 6.390 17 C -0.195 4.195 18 C 0.071 3.929 19 O -0.346 6.346 20 O -0.456 6.456 21 C 0.219 3.781 22 C -0.143 4.143 23 C -0.105 4.105 24 C -0.129 4.129 25 C -0.117 4.117 26 C -0.083 4.083 27 H 0.079 0.921 28 H 0.087 0.913 29 H 0.075 0.925 30 H 0.101 0.899 31 H 0.099 0.901 32 H 0.101 0.899 33 H 0.109 0.891 34 H 0.090 0.910 35 H 0.084 0.916 36 H 0.239 0.761 37 H 0.117 0.883 38 H 0.112 0.888 39 H 0.104 0.896 40 H 0.178 0.822 41 H 0.177 0.823 42 H 0.173 0.827 43 H 0.164 0.836 44 H 0.172 0.828 Dipole moment (debyes) X Y Z Total from point charges -24.521 -7.324 19.266 32.032 hybrid contribution 0.814 -0.378 0.375 0.973 sum -23.707 -7.702 19.641 31.735 Atomic orbital electron populations 1.22217 0.95753 1.02342 1.02579 1.21624 0.94403 0.82325 1.03826 1.47876 1.66951 1.14521 1.05587 1.21516 0.95501 0.99399 0.85095 1.21595 0.96478 0.97558 0.86071 1.45637 1.13790 1.54654 1.23863 1.16953 0.81965 0.80308 0.82556 1.90843 1.43221 1.40071 1.62735 1.23063 0.93299 1.04888 1.00402 1.72183 1.35761 1.14147 1.12937 1.81551 1.03485 1.47102 1.19270 1.77519 1.12580 1.30178 1.25713 1.20875 0.90862 0.87085 0.85320 1.93960 1.33862 1.50313 1.73007 1.20499 0.77033 0.86801 0.84995 1.90766 1.43432 1.17859 1.86954 1.22346 1.03112 1.00835 0.93178 1.19902 0.91500 0.95097 0.86410 1.95083 1.13975 1.78377 1.47205 1.93465 1.28303 1.85110 1.38710 1.31092 0.62215 0.94711 0.90036 1.21624 1.00333 0.98652 0.93740 1.21168 0.88944 0.99643 1.00712 1.21411 0.99498 0.98342 0.93678 1.21090 0.96288 0.97899 0.96454 1.23259 0.89644 0.99162 0.96280 0.92092 0.91342 0.92478 0.89877 0.90105 0.89933 0.89127 0.90991 0.91591 0.76146 0.88292 0.88818 0.89583 0.82175 0.82271 0.82718 0.83617 0.82849 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 178. 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 -0.17 -0.96 10.24 37.15 0.38 -0.58 16 2 C 0.10 0.78 5.93 -4.05 -0.02 0.75 16 3 N -0.61 -7.10 2.47 -173.69 -0.43 -7.53 16 4 C 0.11 1.35 5.52 -4.04 -0.02 1.33 16 5 C 0.11 1.78 6.00 -4.04 -0.02 1.76 16 6 N -0.72 -13.40 5.55 -61.36 -0.34 -13.74 16 7 C 0.60 14.65 7.81 -12.48 -0.10 14.55 16 8 O -0.50 -14.16 15.72 -13.00 -0.20 -14.37 16 9 C -0.03 -0.69 6.69 -83.91 -0.56 -1.25 16 10 N -0.50 -10.88 10.83 24.03 0.26 -10.62 16 11 S 0.45 9.19 24.20 -107.50 -2.60 6.58 16 12 N -0.58 -15.63 12.18 28.49 0.35 -15.28 16 13 C 0.38 11.16 8.19 -17.49 -0.14 11.02 16 14 O -0.60 -20.98 17.64 -37.36 -0.66 -21.63 16 15 C 0.52 7.35 7.55 -10.99 -0.08 7.27 16 16 O -0.52 -9.83 15.00 -8.78 -0.13 -9.96 16 17 C -0.15 -1.66 3.94 -27.88 -0.11 -1.77 16 18 C 0.14 1.78 3.12 -27.97 -0.09 1.69 16 19 O -0.41 -7.95 13.93 -63.50 -0.88 -8.83 16 20 O -0.63 -12.62 18.54 -56.57 -1.05 -13.67 16 21 C 0.24 2.72 10.28 -38.81 -0.40 2.32 16 22 C -0.13 -0.91 10.09 -39.33 -0.40 -1.31 16 23 C -0.09 -0.32 10.04 -39.59 -0.40 -0.72 16 24 C -0.11 -0.35 10.04 -39.48 -0.40 -0.74 16 25 C -0.10 -0.48 10.04 -39.63 -0.40 -0.88 16 26 C -0.08 -0.77 5.56 -104.36 -0.58 -1.35 16 27 H 0.06 0.38 8.14 -51.93 -0.42 -0.05 16 28 H 0.07 0.28 8.14 -51.93 -0.42 -0.14 16 29 H 0.06 0.30 7.22 -51.93 -0.38 -0.07 16 30 H 0.08 0.61 8.07 -51.93 -0.42 0.19 16 31 H 0.08 0.53 6.44 -51.93 -0.33 0.20 16 32 H 0.08 0.80 8.07 -51.93 -0.42 0.38 16 33 H 0.09 1.24 7.42 -51.93 -0.39 0.86 16 34 H 0.07 1.42 8.14 -51.93 -0.42 1.00 16 35 H 0.07 1.07 8.14 -51.92 -0.42 0.64 16 36 H 0.40 6.48 7.96 -40.82 -0.32 6.15 16 37 H 0.10 1.04 7.40 -51.93 -0.38 0.65 16 38 H 0.09 0.61 7.19 -51.93 -0.37 0.24 16 39 H 0.09 1.16 7.95 -51.93 -0.41 0.75 16 40 H 0.34 6.35 9.30 45.56 0.42 6.78 16 41 H 0.16 1.02 8.06 -52.49 -0.42 0.60 16 42 H 0.16 0.09 8.06 -52.48 -0.42 -0.33 16 43 H 0.15 0.02 8.06 -52.48 -0.42 -0.41 16 44 H 0.15 0.33 8.06 -52.49 -0.42 -0.09 16 LS Contribution 398.94 15.07 6.01 6.01 Total: -1.00 -44.16 398.94 -9.41 -53.57 By element: Atomic # 1 Polarization: 23.74 SS G_CDS: -6.39 Total: 17.35 kcal Atomic # 6 Polarization: 35.44 SS G_CDS: -3.34 Total: 32.10 kcal Atomic # 7 Polarization: -47.00 SS G_CDS: -0.16 Total: -47.17 kcal Atomic # 8 Polarization: -65.53 SS G_CDS: -2.93 Total: -68.46 kcal Atomic # 16 Polarization: 9.19 SS G_CDS: -2.60 Total: 6.58 kcal Total LS contribution 6.01 Total: 6.01 kcal Total: -44.16 -9.41 -53.57 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. REAL300032071859.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 126.780 kcal (2) G-P(sol) polarization free energy of solvation -44.161 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 82.619 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.410 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.571 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.209 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.24 seconds