Wall clock time and date at job start Thu Jan 16 2020 20:15:32 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 1.53006 * 1 3 3 C 1.54328 * 109.88080 * 2 1 4 4 C 1.55154 * 102.94199 * 141.60651 * 3 2 1 5 5 N 1.46498 * 111.00358 * 206.38470 * 4 3 2 6 6 C 1.34777 * 120.00052 * 205.00100 * 5 4 3 7 7 O 1.21590 * 119.99707 * 359.97438 * 6 5 4 8 8 C 1.47513 * 119.99855 * 180.02562 * 6 5 4 9 9 N 1.31167 * 122.58294 * 359.70775 * 8 6 5 10 10 S 1.56192 * 108.93843 * 179.85522 * 9 8 6 11 11 N 1.69339 * 97.39792 * 0.35806 * 10 9 8 12 12 C 1.30925 * 106.30010 * 359.79058 * 11 10 9 13 13 O 1.35783 * 123.74143 * 179.97438 * 12 11 10 14 14 C 1.55131 * 101.48634 * 324.32999 * 4 3 2 15 15 N 1.47022 * 109.87825 * 117.80453 * 2 1 3 16 16 C 1.34773 * 125.64944 * 61.61075 * 15 2 1 17 17 O 1.21554 * 119.99990 * 183.25118 * 16 15 2 18 18 C 1.47859 * 120.00024 * 3.24583 * 16 15 2 19 19 C 1.39716 * 120.12456 * 3.87676 * 18 16 15 20 20 C 1.38069 * 120.23300 * 179.97438 * 19 18 16 21 21 C 1.38148 * 120.26324 * 0.02562 * 20 19 18 22 22 C 1.39592 * 119.89392 * 359.97438 * 21 20 19 23 23 C 1.38838 * 120.26090 * 0.02562 * 22 21 20 24 Xx 1.57058 * 106.89989 * 179.97438 * 22 21 20 25 24 O 1.41991 * 126.48043 * 179.97438 * 24 22 21 26 25 O 1.42099 * 107.04412 * 0.22716 * 24 22 21 27 26 C 1.42644 * 108.82028 * 359.63638 * 26 24 22 28 27 H 1.08998 * 109.47335 * 318.58024 * 1 2 3 29 28 H 1.09010 * 109.46628 * 78.57967 * 1 2 3 30 29 H 1.08994 * 109.46874 * 198.57177 * 1 2 3 31 30 H 1.08992 * 110.00191 * 238.90002 * 2 1 3 32 31 H 1.09002 * 110.71881 * 259.97068 * 3 2 1 33 32 H 1.08997 * 110.72111 * 23.06191 * 3 2 1 34 33 H 1.09001 * 111.00480 * 82.56887 * 4 3 2 35 34 H 0.97001 * 120.00099 * 24.99801 * 5 4 3 36 35 H 1.08999 * 110.49782 * 278.45621 * 14 4 3 37 36 H 1.08997 * 110.34259 * 156.05636 * 14 4 3 38 37 H 1.08000 * 119.88967 * 359.96279 * 19 18 16 39 38 H 1.07992 * 119.86606 * 179.97438 * 20 19 18 40 39 H 1.08000 * 120.20120 * 180.02562 * 23 22 21 41 40 H 0.96705 * 114.00503 * 179.97438 * 25 24 22 42 41 H 1.08998 * 109.68034 * 240.27738 * 27 26 24 43 42 H 1.08990 * 109.28067 * 120.22778 * 27 26 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 1.5301 0.0000 0.0000 3 6 2.0549 1.4513 0.0000 4 6 3.2876 1.3751 0.9391 5 7 3.5536 2.6736 1.5629 6 6 4.7970 2.9760 1.9859 7 8 5.6979 2.1707 1.8502 8 6 5.0647 4.2833 2.6145 9 7 4.1325 5.1908 2.7818 10 16 4.7606 6.4408 3.4765 11 7 6.3441 5.8522 3.5939 12 6 6.3297 4.6519 3.0712 13 8 7.4252 3.8545 2.9831 14 6 2.8098 0.3415 1.9927 15 7 2.0300 -0.6449 1.2230 16 6 1.8074 -1.9243 1.5836 17 8 2.2219 -2.3363 2.6494 18 6 1.0589 -2.8268 0.6828 19 6 0.6514 -2.3803 -0.5769 20 6 -0.0472 -3.2213 -1.4201 21 6 -0.3491 -4.5101 -1.0246 22 6 0.0541 -4.9646 0.2322 23 6 0.7570 -4.1263 1.0870 24 8 -0.2552 -7.3076 1.4771 25 8 -1.1107 -6.7720 -0.8501 26 6 -1.0820 -5.6334 -1.7089 27 1 -0.3634 0.7706 0.6799 28 1 -0.3633 0.2035 -1.0074 29 1 -0.3633 -0.9741 0.3273 30 1 1.9029 -0.5290 -0.8770 31 1 2.3530 1.7536 -1.0039 32 1 1.3039 2.1330 0.3994 33 1 4.1654 1.0143 0.4031 34 1 2.8348 3.3159 1.6714 35 1 2.1799 0.8225 2.7410 36 1 3.6654 -0.1386 2.4676 37 1 0.8835 -1.3738 -0.8922 38 1 -0.3596 -2.8700 -2.3923 39 1 1.0688 -4.4791 2.0590 40 1 -0.6375 -8.1886 1.3639 41 1 -2.1007 -5.3185 -1.9351 42 1 -0.5676 -5.8933 -2.6340 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 REAL300034085220.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:15:32 Heat of formation + Delta-G solvation = 116.554405 kcal Electronic energy + Delta-G solvation = -33208.762230 eV Core-core repulsion = 28326.452696 eV Total energy + Delta-G solvation = -4882.309534 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 = 8.29 seconds Orbital eigenvalues (eV) -41.71485 -39.99079 -39.33733 -38.32326 -37.52342 -35.48117 -34.51119 -32.97294 -32.42180 -32.14021 -31.95657 -31.51259 -30.36631 -29.60646 -27.04044 -26.24146 -25.54036 -23.62726 -23.21230 -22.04231 -21.75570 -20.68658 -19.97262 -19.25838 -18.03122 -17.69716 -17.03249 -16.94963 -16.68558 -16.22520 -15.68321 -15.41750 -15.11465 -15.08939 -14.88160 -14.77791 -14.63241 -14.18794 -13.99113 -13.84026 -13.69129 -13.57926 -13.44128 -13.20923 -13.06709 -12.88707 -12.61280 -12.19152 -12.11430 -11.79101 -11.72300 -11.55238 -11.19587 -10.69718 -10.68851 -10.56689 -10.54386 -10.18342 -9.88347 -9.65392 -9.34918 -9.31291 -9.20677 -8.98632 -8.94165 -8.75724 -7.86648 -6.46098 -5.96067 -2.18304 -0.19091 0.20498 1.24776 2.06044 2.23265 2.39594 2.88313 3.00562 3.24609 3.33476 3.57724 3.62212 3.81015 3.94340 4.01660 4.06261 4.15926 4.26018 4.33405 4.52230 4.62731 4.71339 4.84330 4.89053 4.99791 5.05935 5.18297 5.21013 5.21521 5.27133 5.34630 5.38825 5.39743 5.41596 5.54693 5.58703 5.69473 5.71597 5.75772 5.88359 6.30139 6.37255 6.57614 6.93186 7.27794 7.59558 7.66408 8.14204 8.62635 9.00076 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.022924 B = 0.001819 C = 0.001755 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1221.130787 B =15386.576172 C =15954.117382 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.188 4.188 2 C 0.111 3.889 3 C -0.134 4.134 4 C 0.138 3.862 5 N -0.718 5.718 6 C 0.605 3.395 7 O -0.494 6.494 8 C -0.039 4.039 9 N -0.503 5.503 10 S 0.440 5.560 11 N -0.586 5.586 12 C 0.379 3.621 13 O -0.619 6.619 14 C 0.094 3.906 15 N -0.602 5.602 16 C 0.580 3.420 17 O -0.517 6.517 18 C -0.100 4.100 19 C -0.108 4.108 20 C -0.113 4.113 21 C -0.054 4.054 22 C 0.244 3.756 23 C -0.067 4.067 24 O -0.589 6.589 25 O -0.473 6.473 26 C 0.091 3.909 27 H 0.073 0.927 28 H 0.081 0.919 29 H 0.074 0.926 30 H 0.099 0.901 31 H 0.096 0.904 32 H 0.091 0.909 33 H 0.111 0.889 34 H 0.407 0.593 35 H 0.079 0.921 36 H 0.092 0.908 37 H 0.194 0.806 38 H 0.166 0.834 39 H 0.176 0.824 40 H 0.347 0.653 41 H 0.068 0.932 42 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.529 -3.395 -12.710 22.725 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 -0.245 4.245 2 C 0.008 3.992 3 C -0.173 4.173 4 C 0.031 3.969 5 N -0.373 5.373 6 C 0.387 3.613 7 O -0.365 6.365 8 C -0.229 4.229 9 N -0.350 5.350 10 S 0.477 5.523 11 N -0.463 5.463 12 C 0.161 3.839 13 O -0.527 6.527 14 C -0.029 4.029 15 N -0.336 5.336 16 C 0.368 3.632 17 O -0.393 6.393 18 C -0.104 4.104 19 C -0.125 4.125 20 C -0.131 4.131 21 C -0.055 4.055 22 C 0.228 3.772 23 C -0.086 4.086 24 O -0.419 6.419 25 O -0.411 6.411 26 C 0.009 3.991 27 H 0.092 0.908 28 H 0.099 0.901 29 H 0.092 0.908 30 H 0.116 0.884 31 H 0.115 0.885 32 H 0.109 0.891 33 H 0.129 0.871 34 H 0.243 0.757 35 H 0.097 0.903 36 H 0.111 0.889 37 H 0.210 0.790 38 H 0.184 0.816 39 H 0.193 0.807 40 H 0.182 0.818 41 H 0.086 0.914 42 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges -17.698 -2.653 -11.520 21.283 hybrid contribution -0.383 -2.207 -0.307 2.261 sum -18.081 -4.861 -11.828 22.146 Atomic orbital electron populations 1.22846 0.93803 1.03942 1.03903 1.22140 0.94915 0.94077 0.88090 1.23094 0.97692 0.94617 1.01861 1.21986 0.98313 0.83973 0.92617 1.45673 1.11317 1.16955 1.63391 1.17041 0.81932 0.84750 0.77543 1.90851 1.43975 1.48212 1.53470 1.22924 0.92884 0.96525 1.10600 1.72121 1.36731 1.08097 1.18009 1.81586 1.01210 1.21772 1.47743 1.77549 1.11105 1.17295 1.40383 1.20870 0.91011 0.87109 0.84906 1.93964 1.33540 1.55454 1.69770 1.22870 0.96131 0.89174 0.94711 1.48211 1.52470 1.09547 1.23374 1.17380 0.79965 0.80314 0.85584 1.90881 1.50907 1.74593 1.22882 1.19614 1.03454 0.91275 0.96042 1.23463 0.93797 1.03358 0.91901 1.21062 1.00148 0.90229 1.01658 1.23763 0.96373 0.95960 0.89387 1.30433 1.00749 0.56052 0.89996 1.21533 0.94937 0.89217 1.02891 1.93526 1.80536 1.31776 1.36066 1.94993 1.82162 1.28330 1.35656 1.20602 0.97306 0.86885 0.94301 0.90800 0.90050 0.90774 0.88387 0.88497 0.89052 0.87068 0.75670 0.90306 0.88939 0.79020 0.81620 0.80724 0.81772 0.91422 0.91337 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 93. 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 -0.19 -0.64 7.79 37.16 0.29 -0.35 16 2 C 0.11 0.58 2.70 -66.95 -0.18 0.39 16 3 C -0.13 -0.78 6.11 -24.90 -0.15 -0.93 16 4 C 0.14 1.50 3.44 -65.66 -0.23 1.28 16 5 N -0.72 -10.09 5.19 -52.66 -0.27 -10.36 16 6 C 0.61 12.58 7.81 -12.48 -0.10 12.48 16 7 O -0.49 -12.24 15.36 -13.00 -0.20 -12.44 16 8 C -0.04 -0.91 6.69 -83.92 -0.56 -1.47 16 9 N -0.50 -9.80 10.83 24.02 0.26 -9.54 16 10 S 0.44 8.39 24.20 -107.50 -2.60 5.79 16 11 N -0.59 -15.06 12.18 28.50 0.35 -14.71 16 12 C 0.38 10.63 8.19 -17.49 -0.14 10.49 16 13 O -0.62 -20.63 17.64 -37.35 -0.66 -21.29 16 14 C 0.09 1.10 6.60 -2.41 -0.02 1.08 16 15 N -0.60 -5.63 3.06 -168.07 -0.51 -6.15 16 16 C 0.58 6.59 7.57 -12.32 -0.09 6.49 16 17 O -0.52 -8.09 16.63 5.32 0.09 -8.00 16 18 C -0.10 -0.87 5.32 -104.97 -0.56 -1.43 16 19 C -0.11 -0.55 6.47 -39.09 -0.25 -0.81 16 20 C -0.11 -0.51 10.02 -39.68 -0.40 -0.90 16 21 C -0.05 -0.44 6.31 -104.21 -0.66 -1.10 16 22 C 0.24 2.75 10.26 -38.85 -0.40 2.35 16 23 C -0.07 -0.69 9.64 -38.93 -0.38 -1.07 16 24 O -0.59 -10.29 18.54 -56.57 -1.05 -11.34 16 25 O -0.47 -7.58 15.05 -56.57 -0.85 -8.44 16 26 C 0.09 0.91 7.74 35.94 0.28 1.19 16 27 H 0.07 0.30 7.70 -51.93 -0.40 -0.10 16 28 H 0.08 0.07 8.11 -51.92 -0.42 -0.35 16 29 H 0.07 0.33 4.78 -51.93 -0.25 0.08 16 30 H 0.10 0.31 6.12 -51.93 -0.32 -0.01 16 31 H 0.10 0.41 8.14 -51.93 -0.42 -0.01 16 32 H 0.09 0.44 7.44 -51.93 -0.39 0.05 16 33 H 0.11 1.39 7.54 -51.93 -0.39 1.00 16 34 H 0.41 4.89 8.06 -40.82 -0.33 4.56 16 35 H 0.08 0.90 8.14 -51.93 -0.42 0.48 16 36 H 0.09 1.35 8.07 -51.93 -0.42 0.93 16 37 H 0.19 0.55 2.01 -58.01 -0.12 0.43 16 38 H 0.17 0.13 8.06 -52.49 -0.42 -0.29 16 39 H 0.18 1.96 7.66 -52.49 -0.40 1.56 16 40 H 0.35 4.93 9.30 45.56 0.42 5.36 16 41 H 0.07 0.55 8.14 -51.93 -0.42 0.12 16 42 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 LS Contribution 368.77 15.07 5.56 5.56 Total: -1.00 -40.70 368.77 -8.56 -49.26 By element: Atomic # 1 Polarization: 19.08 SS G_CDS: -5.12 Total: 13.95 kcal Atomic # 6 Polarization: 31.24 SS G_CDS: -3.54 Total: 27.70 kcal Atomic # 7 Polarization: -40.58 SS G_CDS: -0.18 Total: -40.76 kcal Atomic # 8 Polarization: -58.83 SS G_CDS: -2.67 Total: -61.50 kcal Atomic # 16 Polarization: 8.39 SS G_CDS: -2.60 Total: 5.79 kcal Total LS contribution 5.56 Total: 5.56 kcal Total: -40.70 -8.56 -49.26 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. REAL300034085220.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 165.812 kcal (2) G-P(sol) polarization free energy of solvation -40.696 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 125.117 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.562 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.258 kcal (6) G-S(sol) free energy of system = (1) + (5) 116.554 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.29 seconds