Wall clock time and date at job start Wed Jan 15 2020 15:06:49 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 1.52994 * 1 3 3 C 1.55130 * 110.94111 * 2 1 4 4 N 1.47424 * 104.71936 * 155.28673 * 3 2 1 5 5 C 1.34784 * 125.64286 * 155.82263 * 4 3 2 6 6 O 1.21523 * 120.00206 * 5.01799 * 5 4 3 7 7 C 1.48097 * 119.99932 * 185.02539 * 5 4 3 8 8 C 1.39556 * 119.96605 * 352.05369 * 7 5 4 9 9 C 1.37938 * 119.91227 * 180.02562 * 8 7 5 10 10 C 1.39093 * 119.90952 * 0.02562 * 9 8 7 11 11 C 1.39434 * 120.33901 * 359.97438 * 10 9 8 12 12 C 1.37895 * 119.81038 * 359.97438 * 11 10 9 13 13 C 1.50546 * 107.92190 * 179.97438 * 11 10 9 14 14 O 1.42654 * 109.31923 * 0.02562 * 13 11 10 15 Xx 1.42013 * 108.82897 * 359.96461 * 14 13 11 16 15 O 1.41997 * 126.48722 * 179.97438 * 15 14 13 17 16 C 1.47013 * 108.70916 * 335.55854 * 4 3 2 18 17 C 1.54329 * 107.27086 * 1.28633 * 17 4 3 19 18 N 1.46499 * 110.72298 * 140.73365 * 18 17 4 20 19 C 1.34777 * 120.00002 * 86.45368 * 19 18 17 21 20 O 1.21594 * 119.99975 * 359.97438 * 20 19 18 22 21 C 1.47508 * 119.99956 * 180.02562 * 20 19 18 23 22 N 1.31176 * 122.58066 * 359.70663 * 22 20 19 24 23 S 1.56197 * 108.93510 * 179.89309 * 23 22 20 25 24 N 1.69337 * 97.40025 * 0.32528 * 24 23 22 26 25 C 1.30925 * 106.30034 * 359.81208 * 25 24 23 27 26 O 1.35783 * 123.73900 * 179.97438 * 26 25 24 28 27 H 1.08996 * 109.47459 * 307.95255 * 1 2 3 29 28 H 1.08998 * 109.47432 * 67.95652 * 1 2 3 30 29 H 1.09005 * 109.46877 * 187.95027 * 1 2 3 31 30 H 1.09011 * 110.88357 * 235.92703 * 2 1 3 32 31 H 1.08998 * 110.49325 * 36.45219 * 3 2 1 33 32 H 1.08992 * 110.34680 * 274.05447 * 3 2 1 34 33 H 1.08004 * 120.03945 * 0.04274 * 8 7 5 35 34 H 1.08004 * 120.04731 * 179.97438 * 9 8 7 36 35 H 1.07997 * 120.02402 * 179.97438 * 12 11 10 37 36 H 1.08997 * 109.50581 * 119.98813 * 13 11 10 38 37 H 1.09004 * 109.50611 * 240.05953 * 13 11 10 39 38 H 0.96700 * 113.99928 * 0.07551 * 16 15 14 40 39 H 1.09002 * 109.88568 * 120.70114 * 17 4 3 41 40 H 1.09001 * 109.88412 * 241.86697 * 17 4 3 42 41 H 1.09002 * 110.72074 * 263.83066 * 18 17 4 43 42 H 0.96999 * 119.99812 * 266.45553 * 19 18 17 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 6 2.0844 1.4488 0.0000 4 7 3.4280 1.3357 0.5961 5 6 4.4490 2.1935 0.4000 6 8 4.2751 3.2073 -0.2471 7 6 5.7828 1.9004 0.9731 8 6 5.9438 0.8276 1.8510 9 6 7.1865 0.5559 2.3845 10 6 8.2756 1.3524 2.0464 11 6 8.1185 2.4251 1.1696 12 6 6.8770 2.6971 0.6347 13 6 9.4602 3.0872 1.0026 14 8 10.4283 2.3974 1.7911 15 8 10.4037 0.3938 3.3455 16 6 3.4679 0.1360 1.4448 17 6 2.0861 -0.5438 1.3425 18 7 2.2275 -2.0012 1.2969 19 6 2.2992 -2.7075 2.4426 20 8 2.2470 -2.1349 3.5140 21 6 2.4421 -4.1749 2.3967 22 7 2.4989 -4.8442 1.2699 23 16 2.6526 -6.3650 1.5910 24 7 2.6445 -6.2335 3.2792 25 6 2.5213 -4.9580 3.5478 26 8 2.4753 -4.4537 4.8077 27 1 -0.3634 0.6320 0.8103 28 1 -0.3634 0.3857 -0.9525 29 1 -0.3633 -1.0178 0.1421 30 1 1.9185 -0.5706 -0.8436 31 1 1.4538 2.0987 0.6066 32 1 2.1523 1.8286 -1.0194 33 1 5.0966 0.2107 2.1121 34 1 7.3136 -0.2735 3.0645 35 1 6.7513 3.5273 -0.0444 36 1 9.7545 3.0536 -0.0463 37 1 9.3971 4.1251 1.3297 38 1 11.3502 0.5424 3.4762 39 1 4.2425 -0.5437 1.0898 40 1 3.6659 0.4195 2.4785 41 1 1.4471 -0.2455 2.1737 42 1 2.2695 -2.4579 0.4422 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300032933843.mol2 43 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 15:06:49 Heat of formation + Delta-G solvation = 95.365208 kcal Electronic energy + Delta-G solvation = -33640.373214 eV Core-core repulsion = 28757.144848 eV Total energy + Delta-G solvation = -4883.228366 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 7.47 seconds Orbital eigenvalues (eV) -41.35963 -40.04797 -39.32385 -38.35410 -37.36742 -35.28423 -34.35414 -33.28029 -32.67916 -32.00554 -31.79356 -31.06415 -30.42264 -29.22212 -27.18359 -26.05457 -25.56801 -24.19138 -22.96795 -22.04005 -21.09478 -20.63427 -20.28722 -19.20022 -17.98515 -17.65922 -17.09957 -16.91855 -16.46182 -15.99397 -15.58072 -15.46927 -15.12791 -14.99190 -14.95138 -14.58531 -14.44968 -14.27334 -13.99239 -13.79581 -13.62662 -13.54302 -13.42223 -13.15407 -13.09017 -12.85409 -12.70811 -12.41509 -11.92702 -11.77383 -11.54861 -11.30808 -11.04504 -10.74574 -10.74044 -10.59250 -10.42177 -10.05423 -9.89261 -9.71502 -9.36603 -9.20946 -9.15680 -9.04864 -8.85383 -8.80615 -7.92551 -6.52123 -5.81606 -2.03079 -0.08721 0.37564 1.19540 2.10920 2.25398 2.35256 2.93952 2.98061 3.17569 3.26564 3.69176 3.84550 3.85971 4.03212 4.05542 4.23406 4.26089 4.30341 4.50575 4.70900 4.75281 4.81527 4.96217 5.05213 5.15462 5.22562 5.23124 5.29596 5.33772 5.38315 5.39097 5.40785 5.50705 5.55526 5.57282 5.63686 5.68634 5.76387 5.79347 5.94036 6.31962 6.45220 6.49313 6.89764 7.41509 7.56371 7.60051 8.08677 8.54456 8.94000 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008043 B = 0.002918 C = 0.002295 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3480.477443 B = 9592.597853 C =12198.038495 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.111 4.111 3 C 0.114 3.886 4 N -0.608 5.608 5 C 0.581 3.419 6 O -0.526 6.526 7 C -0.119 4.119 8 C -0.089 4.089 9 C -0.125 4.125 10 C 0.277 3.723 11 C -0.091 4.091 12 C -0.043 4.043 13 C 0.096 3.904 14 O -0.475 6.475 15 O -0.593 6.593 16 C 0.064 3.936 17 C 0.143 3.857 18 N -0.719 5.719 19 C 0.605 3.395 20 O -0.496 6.496 21 C -0.041 4.041 22 N -0.503 5.503 23 S 0.446 5.554 24 N -0.585 5.585 25 C 0.378 3.622 26 O -0.617 6.617 27 H 0.063 0.937 28 H 0.063 0.937 29 H 0.067 0.933 30 H 0.095 0.905 31 H 0.080 0.920 32 H 0.087 0.913 33 H 0.195 0.805 34 H 0.173 0.827 35 H 0.170 0.830 36 H 0.066 0.934 37 H 0.066 0.934 38 H 0.346 0.654 39 H 0.090 0.910 40 H 0.094 0.906 41 H 0.112 0.888 42 H 0.408 0.592 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.952 10.859 -13.631 17.676 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 -0.200 4.200 2 C -0.130 4.130 3 C -0.008 4.008 4 N -0.341 5.341 5 C 0.370 3.630 6 O -0.403 6.403 7 C -0.122 4.122 8 C -0.106 4.106 9 C -0.142 4.142 10 C 0.261 3.739 11 C -0.092 4.092 12 C -0.062 4.062 13 C 0.015 3.985 14 O -0.413 6.413 15 O -0.423 6.423 16 C -0.059 4.059 17 C 0.037 3.963 18 N -0.375 5.375 19 C 0.387 3.613 20 O -0.366 6.366 21 C -0.231 4.231 22 N -0.350 5.350 23 S 0.483 5.517 24 N -0.462 5.462 25 C 0.161 3.839 26 O -0.525 6.525 27 H 0.082 0.918 28 H 0.082 0.918 29 H 0.086 0.914 30 H 0.113 0.887 31 H 0.098 0.902 32 H 0.106 0.894 33 H 0.211 0.789 34 H 0.190 0.810 35 H 0.187 0.813 36 H 0.084 0.916 37 H 0.084 0.916 38 H 0.181 0.819 39 H 0.108 0.892 40 H 0.112 0.888 41 H 0.130 0.870 42 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges -3.292 10.428 -13.737 17.558 hybrid contribution 1.081 0.963 0.697 1.607 sum -2.211 11.391 -13.040 17.455 Atomic orbital electron populations 1.21709 0.92548 1.03204 1.02498 1.22722 0.97423 0.95400 0.97459 1.22432 0.81838 0.96583 0.99910 1.48217 1.12468 1.25634 1.47784 1.17587 0.82668 0.82495 0.80271 1.90810 1.83317 1.25281 1.40923 1.20053 0.94498 0.97391 1.00259 1.23015 0.95631 0.97255 0.94714 1.21746 0.87337 1.02437 1.02729 1.31149 0.58188 0.93773 0.90824 1.23417 0.97569 0.93286 0.94892 1.21063 0.87918 0.99232 0.97998 1.20507 0.84928 0.95611 0.97483 1.94980 1.29400 1.52119 1.64789 1.93524 1.27217 1.52065 1.69451 1.23220 1.00120 0.87067 0.95520 1.21949 0.94381 0.80831 0.99187 1.45805 1.76709 1.05427 1.09553 1.17053 0.76265 0.84431 0.83522 1.90847 1.47296 1.69679 1.28827 1.22918 1.13631 0.96617 0.89891 1.72134 1.17577 1.12349 1.32945 1.81632 1.59504 1.04742 1.05832 1.77552 1.43706 1.20742 1.04241 1.20874 0.85060 0.85167 0.92833 1.93964 1.64895 1.78098 1.15532 0.91833 0.91800 0.91380 0.88678 0.90209 0.89441 0.78941 0.80981 0.81251 0.91624 0.91610 0.81867 0.89216 0.88795 0.87050 0.75567 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -0.14 -0.92 9.31 37.15 0.35 -0.57 16 2 C -0.11 -0.79 3.27 -88.36 -0.29 -1.08 16 3 C 0.11 0.87 6.36 -2.41 -0.02 0.86 16 4 N -0.61 -5.59 3.32 -175.56 -0.58 -6.17 16 5 C 0.58 6.24 7.81 -12.21 -0.10 6.15 16 6 O -0.53 -6.95 16.66 5.35 0.09 -6.86 16 7 C -0.12 -1.17 5.88 -104.88 -0.62 -1.78 16 8 C -0.09 -0.83 8.59 -39.20 -0.34 -1.17 16 9 C -0.12 -1.33 10.08 -39.37 -0.40 -1.72 16 10 C 0.28 3.60 10.26 -38.82 -0.40 3.20 16 11 C -0.09 -1.01 6.30 -104.38 -0.66 -1.67 16 12 C -0.04 -0.41 9.58 -39.23 -0.38 -0.78 16 13 C 0.10 1.21 7.74 35.93 0.28 1.49 16 14 O -0.47 -8.52 15.05 -56.58 -0.85 -9.37 16 15 O -0.59 -11.20 18.54 -56.58 -1.05 -12.25 16 16 C 0.06 0.60 4.62 -3.07 -0.01 0.59 16 17 C 0.14 1.44 2.69 -66.09 -0.18 1.26 16 18 N -0.72 -9.37 5.13 -53.07 -0.27 -9.64 16 19 C 0.61 11.69 7.80 -12.48 -0.10 11.60 16 20 O -0.50 -11.29 15.45 -13.01 -0.20 -11.50 16 21 C -0.04 -0.90 6.69 -83.92 -0.56 -1.47 16 22 N -0.50 -9.49 10.83 24.03 0.26 -9.23 16 23 S 0.45 8.31 24.20 -107.50 -2.60 5.71 16 24 N -0.58 -14.69 12.18 28.50 0.35 -14.34 16 25 C 0.38 10.28 8.19 -17.49 -0.14 10.14 16 26 O -0.62 -19.91 17.64 -37.35 -0.66 -20.57 16 27 H 0.06 0.40 8.07 -51.93 -0.42 -0.02 16 28 H 0.06 0.33 8.14 -51.93 -0.42 -0.09 16 29 H 0.07 0.51 8.14 -51.93 -0.42 0.09 16 30 H 0.09 0.63 8.01 -51.92 -0.42 0.21 16 31 H 0.08 0.57 7.99 -51.93 -0.41 0.15 16 32 H 0.09 0.66 8.09 -51.93 -0.42 0.24 16 33 H 0.19 1.67 2.75 -57.87 -0.16 1.51 16 34 H 0.17 1.71 8.06 -52.48 -0.42 1.29 16 35 H 0.17 1.35 7.66 -52.49 -0.40 0.95 16 36 H 0.07 0.71 8.14 -51.93 -0.42 0.29 16 37 H 0.07 0.72 8.14 -51.93 -0.42 0.29 16 38 H 0.35 5.44 9.30 45.56 0.42 5.87 16 39 H 0.09 0.81 6.55 -51.93 -0.34 0.47 16 40 H 0.09 0.88 6.81 -51.93 -0.35 0.53 16 41 H 0.11 1.25 7.59 -51.93 -0.39 0.86 16 42 H 0.41 4.71 8.02 -40.82 -0.33 4.38 16 LS Contribution 375.63 15.07 5.66 5.66 Total: -1.00 -37.74 375.63 -8.75 -46.49 By element: Atomic # 1 Polarization: 22.36 SS G_CDS: -5.34 Total: 17.02 kcal Atomic # 6 Polarization: 28.59 SS G_CDS: -3.55 Total: 25.04 kcal Atomic # 7 Polarization: -39.13 SS G_CDS: -0.25 Total: -39.38 kcal Atomic # 8 Polarization: -57.87 SS G_CDS: -2.67 Total: -60.54 kcal Atomic # 16 Polarization: 8.31 SS G_CDS: -2.60 Total: 5.71 kcal Total LS contribution 5.66 Total: 5.66 kcal Total: -37.74 -8.75 -46.49 kcal The number of atoms in the molecule is 42 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. REAL300032933843.mol2 43 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 141.856 kcal (2) G-P(sol) polarization free energy of solvation -37.741 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 104.114 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.749 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.490 kcal (6) G-S(sol) free energy of system = (1) + (5) 95.365 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.47 seconds