Wall clock time and date at job start Wed Jan 15 2020 14:29:41 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 1.53001 * 1 3 3 H 1.08993 * 109.47331 * 2 1 4 4 C 1.52997 * 109.46997 * 239.99704 * 2 1 3 5 5 N 1.46506 * 109.47289 * 185.00271 * 4 2 1 6 6 C 1.34774 * 120.00072 * 180.02562 * 5 4 2 7 7 O 1.21522 * 120.00149 * 0.02562 * 6 5 4 8 8 C 1.48096 * 119.99745 * 179.97438 * 6 5 4 9 9 C 1.39551 * 119.96424 * 359.72649 * 8 6 5 10 10 C 1.37953 * 119.90608 * 179.78027 * 9 8 6 11 11 C 1.39091 * 119.90544 * 0.47551 * 10 9 8 12 12 C 1.39429 * 120.35089 * 359.77851 * 11 10 9 13 13 C 1.37905 * 119.79794 * 359.97438 * 12 11 10 14 14 C 1.50542 * 107.92601 * 179.97438 * 12 11 10 15 15 O 1.42653 * 109.35238 * 359.97438 * 14 12 11 16 Xx 1.42096 * 108.78372 * 359.97438 * 15 14 12 17 16 O 1.41999 * 126.46946 * 180.02562 * 16 15 14 18 17 N 1.46502 * 109.46950 * 120.00031 * 2 1 3 19 18 C 1.34773 * 119.99916 * 274.99808 * 18 2 1 20 19 O 1.21589 * 120.00112 * 359.97438 * 19 18 2 21 20 C 1.47510 * 119.99977 * 179.97438 * 19 18 2 22 21 N 1.31174 * 122.58211 * 0.02971 * 21 19 18 23 22 S 1.56189 * 108.93746 * 180.02562 * 22 21 19 24 23 N 1.69330 * 97.40298 * 359.97438 * 23 22 21 25 24 C 1.30929 * 106.29653 * 359.72909 * 24 23 22 26 25 O 1.35793 * 123.73944 * 180.22171 * 25 24 23 27 26 H 1.09000 * 109.46933 * 300.00129 * 1 2 3 28 27 H 1.09002 * 109.46801 * 60.00112 * 1 2 3 29 28 H 1.08993 * 109.47331 * 179.97438 * 1 2 3 30 29 H 1.09001 * 109.47289 * 65.00143 * 4 2 1 31 30 H 1.09004 * 109.47261 * 305.00399 * 4 2 1 32 31 H 0.97001 * 119.99251 * 0.02562 * 5 4 2 33 32 H 1.07997 * 120.04626 * 359.97438 * 9 8 6 34 33 H 1.08000 * 120.03924 * 180.22754 * 10 9 8 35 34 H 1.07998 * 120.01398 * 179.97438 * 13 12 11 36 35 H 1.09005 * 109.50352 * 119.98476 * 14 12 11 37 36 H 1.09003 * 109.50391 * 240.01158 * 14 12 11 38 37 H 0.96693 * 114.00400 * 359.97438 * 17 16 15 39 38 H 0.97004 * 119.99954 * 94.99910 * 18 2 1 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 1.5300 0.0000 0.0000 3 1 1.8934 1.0276 0.0000 4 6 2.0400 -0.7213 -1.2492 5 7 3.5001 -0.8265 -1.1905 6 6 4.1731 -1.4285 -2.1911 7 8 3.5688 -1.8836 -3.1422 8 6 5.6490 -1.5343 -2.1320 9 6 6.3427 -1.0054 -1.0427 10 6 7.7172 -1.1087 -0.9867 11 6 8.4086 -1.7309 -2.0209 12 6 7.7194 -2.2558 -3.1134 13 6 6.3450 -2.1577 -3.1681 14 6 8.7301 -2.8564 -4.0537 15 8 10.0390 -2.6856 -3.5128 16 8 11.0086 -1.6418 -1.4141 17 7 2.0183 -0.6906 1.1962 18 6 2.1470 -0.0183 2.3571 19 8 1.8584 1.1616 2.4116 20 6 2.6382 -0.7138 3.5617 21 7 2.9644 -1.9843 3.5601 22 16 3.4388 -2.3876 4.9925 23 7 3.2391 -0.8731 5.7230 24 6 2.7973 -0.0697 4.7883 25 8 2.5196 1.2438 4.9919 26 1 -0.3633 0.5139 0.8900 27 1 -0.3633 0.5138 -0.8900 28 1 -0.3633 -1.0276 -0.0005 29 1 1.7516 -0.1584 -2.1370 30 1 1.6053 -1.7199 -1.2951 31 1 3.9823 -0.4629 -0.4315 32 1 5.8040 -0.5188 -0.2432 33 1 8.2559 -0.7034 -0.1430 34 1 5.8077 -2.5627 -4.0129 35 1 8.5236 -3.9193 -4.1793 36 1 8.6685 -2.3577 -5.0210 37 1 11.8797 -1.9008 -1.7443 38 1 2.2490 -1.6318 1.1526 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300032545847.mol2 39 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 14:29:41 Heat of formation + Delta-G solvation = 67.452902 kcal Electronic energy + Delta-G solvation = -29407.658558 eV Core-core repulsion = 24806.983583 eV Total energy + Delta-G solvation = -4600.674975 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.091 amu Computer time = 22.81 seconds Orbital eigenvalues (eV) -40.94294 -40.01584 -39.14384 -38.16519 -36.35359 -35.16333 -34.05916 -33.15219 -31.90758 -31.75810 -31.49401 -30.85061 -30.29091 -26.90807 -25.91299 -25.69622 -23.65555 -22.44186 -22.12453 -20.63930 -20.40209 -19.43936 -18.41720 -18.09906 -17.12245 -16.72388 -16.32629 -15.72391 -15.51829 -15.39903 -15.24642 -15.10698 -14.88565 -14.47420 -14.23904 -14.15839 -13.93071 -13.75786 -13.44026 -13.39244 -13.22366 -13.09072 -12.77249 -12.50600 -12.12998 -11.85396 -11.81354 -11.23792 -10.87517 -10.83717 -10.56537 -10.29629 -10.04798 -9.91313 -9.79005 -9.54256 -9.43264 -9.14239 -9.06304 -8.92589 -8.84130 -8.10243 -6.53845 -5.86898 -2.00341 -0.08455 0.36427 1.10023 2.13822 2.21084 2.54272 2.81262 3.01964 3.13795 3.28964 3.79136 3.86615 3.99706 4.11598 4.22158 4.25559 4.32798 4.71710 4.84428 5.05427 5.06860 5.17994 5.19892 5.30957 5.33003 5.40186 5.41582 5.43516 5.52196 5.58285 5.58481 5.69504 5.85341 5.88199 6.11769 6.20394 6.49927 6.53058 6.96717 7.50430 7.57389 7.66762 7.95281 8.52416 8.75585 Molecular weight = 350.09amu Principal moments of inertia in cm(-1) A = 0.010025 B = 0.003015 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2792.334257 B = 9284.044031 C =11192.771526 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.131 3.869 3 H 0.098 0.902 4 C 0.113 3.887 5 N -0.720 5.720 6 C 0.564 3.436 7 O -0.527 6.527 8 C -0.122 4.122 9 C -0.053 4.053 10 C -0.127 4.127 11 C 0.274 3.726 12 C -0.089 4.089 13 C -0.044 4.044 14 C 0.096 3.904 15 O -0.478 6.478 16 O -0.615 6.615 17 N -0.727 5.727 18 C 0.603 3.397 19 O -0.495 6.495 20 C -0.032 4.032 21 N -0.506 5.506 22 S 0.467 5.533 23 N -0.580 5.580 24 C 0.375 3.625 25 O -0.600 6.600 26 H 0.071 0.929 27 H 0.068 0.932 28 H 0.060 0.940 29 H 0.089 0.911 30 H 0.080 0.920 31 H 0.405 0.595 32 H 0.161 0.839 33 H 0.171 0.829 34 H 0.170 0.830 35 H 0.065 0.935 36 H 0.065 0.935 37 H 0.342 0.658 38 H 0.406 0.594 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.041 -6.027 -12.790 14.285 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 -0.220 4.220 2 C 0.026 3.974 3 H 0.116 0.884 4 C -0.010 4.010 5 N -0.372 5.372 6 C 0.350 3.650 7 O -0.404 6.404 8 C -0.125 4.125 9 C -0.072 4.072 10 C -0.145 4.145 11 C 0.257 3.743 12 C -0.090 4.090 13 C -0.062 4.062 14 C 0.015 3.985 15 O -0.415 6.415 16 O -0.443 6.443 17 N -0.384 5.384 18 C 0.384 3.616 19 O -0.366 6.366 20 C -0.221 4.221 21 N -0.352 5.352 22 S 0.503 5.497 23 N -0.459 5.459 24 C 0.158 3.842 25 O -0.508 6.508 26 H 0.090 0.910 27 H 0.087 0.913 28 H 0.080 0.920 29 H 0.107 0.893 30 H 0.098 0.902 31 H 0.242 0.758 32 H 0.178 0.822 33 H 0.188 0.812 34 H 0.187 0.813 35 H 0.083 0.917 36 H 0.082 0.918 37 H 0.177 0.823 38 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges -2.494 -6.373 -12.441 14.199 hybrid contribution 0.833 0.757 -0.429 1.204 sum -1.662 -5.616 -12.870 14.140 Atomic orbital electron populations 1.22120 0.93873 1.02719 1.03318 1.21187 0.95323 0.97915 0.83000 0.88407 1.21808 0.78924 1.02124 0.98182 1.45904 1.08339 1.59418 1.23570 1.17931 0.86121 0.78282 0.82632 1.90809 1.69291 1.47426 1.32855 1.20133 0.94366 1.02014 0.95988 1.21292 0.89697 0.98054 0.98108 1.21542 0.91881 1.00633 1.00411 1.31056 0.50381 0.98700 0.94158 1.23483 0.93479 0.98621 0.93453 1.21086 0.90240 0.95919 0.98996 1.20487 0.86300 0.98120 0.93628 1.94989 1.17469 1.82773 1.46256 1.93515 1.24189 1.83060 1.43549 1.46000 1.68998 1.14468 1.08938 1.16995 0.77622 0.85804 0.81148 1.90851 1.47622 1.14572 1.83538 1.23039 1.10318 0.89499 0.99270 1.72178 1.16469 1.17649 1.28934 1.81693 1.53360 1.21841 0.92850 1.77545 1.39800 1.01349 1.27161 1.20899 0.85515 0.92992 0.84806 1.93969 1.62266 1.05961 1.88622 0.90995 0.91290 0.92043 0.89307 0.90176 0.75827 0.82189 0.81186 0.81255 0.91725 0.91775 0.82301 0.75886 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 333. 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 -1.57 9.48 37.16 0.35 -1.21 16 2 C 0.13 1.35 2.73 -67.93 -0.19 1.16 16 3 H 0.10 1.12 7.58 -51.93 -0.39 0.73 16 4 C 0.11 0.95 5.23 -4.04 -0.02 0.92 16 5 N -0.72 -6.18 5.34 -61.17 -0.33 -6.50 16 6 C 0.56 5.58 7.78 -12.22 -0.10 5.49 16 7 O -0.53 -6.65 16.33 5.35 0.09 -6.57 16 8 C -0.12 -1.07 5.88 -104.89 -0.62 -1.69 16 9 C -0.05 -0.41 9.54 -39.20 -0.37 -0.79 16 10 C -0.13 -1.18 10.08 -39.37 -0.40 -1.58 16 11 C 0.27 3.38 10.27 -38.82 -0.40 2.98 16 12 C -0.09 -0.95 6.30 -104.38 -0.66 -1.61 16 13 C -0.04 -0.39 9.58 -39.23 -0.38 -0.76 16 14 C 0.10 1.19 7.74 35.93 0.28 1.47 16 15 O -0.48 -8.54 15.05 -56.57 -0.85 -9.39 16 16 O -0.61 -11.54 18.54 -56.57 -1.05 -12.58 16 17 N -0.73 -9.54 4.51 -54.86 -0.25 -9.78 16 18 C 0.60 11.53 7.77 -12.48 -0.10 11.44 16 19 O -0.49 -11.32 15.38 -13.00 -0.20 -11.52 16 20 C -0.03 -0.70 6.69 -83.92 -0.56 -1.26 16 21 N -0.51 -9.22 10.83 24.02 0.26 -8.96 16 22 S 0.47 8.35 24.20 -107.50 -2.60 5.75 16 23 N -0.58 -14.04 12.18 28.49 0.35 -13.69 16 24 C 0.38 9.88 8.19 -17.49 -0.14 9.74 16 25 O -0.60 -18.85 17.64 -37.38 -0.66 -19.50 16 26 H 0.07 0.90 8.14 -51.93 -0.42 0.47 16 27 H 0.07 0.52 8.14 -51.93 -0.42 0.10 16 28 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 29 H 0.09 0.68 8.14 -51.93 -0.42 0.26 16 30 H 0.08 0.66 8.14 -51.93 -0.42 0.24 16 31 H 0.41 3.22 6.16 -40.82 -0.25 2.97 16 32 H 0.16 0.93 6.39 -52.49 -0.34 0.59 16 33 H 0.17 1.39 8.06 -52.49 -0.42 0.97 16 34 H 0.17 1.29 7.64 -52.49 -0.40 0.89 16 35 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 36 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 37 H 0.34 5.43 9.30 45.56 0.42 5.85 16 38 H 0.41 4.82 8.09 -40.82 -0.33 4.49 16 LS Contribution 357.47 15.07 5.39 5.39 Total: -1.00 -37.04 357.47 -7.82 -44.86 By element: Atomic # 1 Polarization: 22.88 SS G_CDS: -4.67 Total: 18.21 kcal Atomic # 6 Polarization: 27.60 SS G_CDS: -3.29 Total: 24.31 kcal Atomic # 7 Polarization: -38.98 SS G_CDS: 0.03 Total: -38.94 kcal Atomic # 8 Polarization: -56.90 SS G_CDS: -2.67 Total: -59.58 kcal Atomic # 16 Polarization: 8.35 SS G_CDS: -2.60 Total: 5.75 kcal Total LS contribution 5.39 Total: 5.39 kcal Total: -37.04 -7.82 -44.86 kcal The number of atoms in the molecule is 38 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. REAL300032545847.mol2 39 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 112.310 kcal (2) G-P(sol) polarization free energy of solvation -37.041 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 75.269 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.816 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.857 kcal (6) G-S(sol) free energy of system = (1) + (5) 67.453 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.81 seconds