Wall clock time and date at job start Thu Jan 16 2020 23:31:18 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= 0 * 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 O 2 2 C 1.22395 * 1 3 3 O 1.22398 * 119.99866 * 2 1 4 4 C 1.46876 * 120.00247 * 180.02562 * 2 1 3 5 5 C 1.36469 * 122.59567 * 359.97438 * 4 2 1 6 6 S 1.71008 * 108.99093 * 179.97438 * 5 4 2 7 7 C 1.75959 * 90.66397 * 359.97438 * 6 5 4 8 8 C 1.47929 * 125.19674 * 179.73237 * 7 6 5 9 9 C 1.39500 * 120.14284 * 180.02562 * 8 7 6 10 10 C 1.37994 * 119.85889 * 179.97438 * 9 8 7 11 11 C 1.38325 * 120.13698 * 359.97438 * 10 9 8 12 12 C 1.38369 * 120.28419 * 0.02562 * 11 10 9 13 13 C 1.50699 * 119.92947 * 180.02562 * 12 11 10 14 14 N 1.46907 * 109.46818 * 90.00270 * 13 12 11 15 15 H 1.00903 * 109.47031 * 300.00337 * 14 13 12 16 16 H 1.00893 * 109.46777 * 60.00010 * 14 13 12 17 17 C 1.46901 * 109.46983 * 180.02562 * 14 13 12 18 18 C 1.50704 * 109.46786 * 180.02562 * 17 14 13 19 19 C 1.38376 * 119.87443 * 269.71938 * 18 17 14 20 20 C 1.37973 * 120.11902 * 179.76642 * 19 18 17 21 21 C 1.39393 * 119.87767 * 0.53734 * 20 19 18 22 Xx 1.56992 * 120.12150 * 179.69895 * 21 20 19 23 22 O 1.41997 * 120.00052 * 180.02562 * 22 21 20 24 23 O 1.41997 * 120.00365 * 0.02562 * 22 21 20 25 24 C 1.39391 * 119.75543 * 359.71775 * 21 20 19 26 25 C 1.37980 * 119.87754 * 0.02562 * 25 21 20 27 26 C 1.37955 * 120.14011 * 359.75140 * 12 11 10 28 27 N 1.29695 * 109.61532 * 0.02562 * 7 6 5 29 28 H 1.07997 * 125.50693 * 359.97438 * 5 4 2 30 29 H 1.07999 * 120.06588 * 0.02562 * 9 8 7 31 30 H 1.07992 * 119.92860 * 180.02562 * 10 9 8 32 31 H 1.07997 * 119.85349 * 180.02562 * 11 10 9 33 32 H 1.08992 * 109.47484 * 210.00501 * 13 12 11 34 33 H 1.09004 * 109.47061 * 330.00648 * 13 12 11 35 34 H 1.09002 * 109.46868 * 299.99856 * 17 14 13 36 35 H 1.08998 * 109.47424 * 60.00015 * 17 14 13 37 36 H 1.07999 * 119.93599 * 0.02927 * 19 18 17 38 37 H 1.07999 * 120.06406 * 180.23482 * 20 19 18 39 38 H 0.96704 * 114.00599 * 179.97438 * 23 22 21 40 39 H 0.96698 * 114.00723 * 179.97438 * 24 22 21 41 40 H 1.07998 * 120.06353 * 180.02562 * 25 21 20 42 41 H 1.08001 * 119.93524 * 179.97438 * 26 25 21 43 42 H 1.07996 * 120.07144 * 180.27826 * 27 12 11 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2239 0.0000 0.0000 3 8 1.8359 1.0600 0.0000 4 6 1.9584 -1.2720 -0.0006 5 6 1.3303 -2.4835 -0.0006 6 16 2.5098 -3.7218 -0.0021 7 6 3.7978 -2.5230 -0.0033 8 6 5.2456 -2.8270 0.0007 9 6 6.1790 -1.7904 -0.0003 10 6 7.5281 -2.0807 0.0040 11 6 7.9554 -3.3963 0.0098 12 6 7.0345 -4.4290 0.0107 13 6 7.5089 -5.8594 0.0176 14 7 7.6585 -6.3189 1.4049 15 1 8.3331 -5.7385 1.8806 16 1 6.7692 -6.2572 1.8774 17 6 8.1215 -7.7130 1.4117 18 6 8.2745 -8.1846 2.8348 19 6 9.4849 -8.0274 3.4867 20 6 9.6291 -8.4529 4.7913 21 6 8.5560 -9.0523 5.4488 22 8 7.6212 -10.1557 7.5979 23 8 9.9551 -9.3799 7.6042 24 6 7.3406 -9.2129 4.7854 25 6 7.2060 -8.7788 3.4826 26 6 5.6830 -4.1520 0.0111 27 7 3.2843 -1.3321 -0.0021 28 1 0.2611 -2.6358 0.0002 29 1 5.8465 -0.7629 -0.0035 30 1 8.2517 -1.2791 0.0037 31 1 9.0123 -3.6182 0.0135 32 1 6.7803 -6.4863 -0.4962 33 1 8.4697 -5.9260 -0.4929 34 1 7.3931 -8.3403 0.8977 35 1 9.0824 -7.7793 0.9013 36 1 10.3169 -7.5669 2.9748 37 1 10.5730 -8.3263 5.3005 38 1 7.8151 -10.4260 8.5059 39 1 9.9570 -9.7133 8.5119 40 1 6.5058 -9.6762 5.2902 41 1 6.2649 -8.9032 2.9676 42 1 4.9653 -4.9589 0.0164 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 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 REAL300018087211.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 23:31:18 Heat of formation + Delta-G solvation = 187.390699 kcal Electronic energy + Delta-G solvation = -28573.245290 eV Core-core repulsion = 24157.197201 eV Total energy + Delta-G solvation = -4416.048088 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.109 amu Computer time = 4.22 seconds Orbital eigenvalues (eV) -43.53615 -41.67967 -40.60550 -39.74088 -37.29455 -35.23183 -33.90492 -33.64828 -33.52375 -33.16749 -33.06072 -33.02062 -30.05034 -28.98300 -27.97828 -26.35353 -25.48492 -24.29462 -24.22016 -23.66563 -21.75082 -21.37123 -19.90987 -19.47274 -19.22265 -18.32709 -17.96132 -17.84491 -17.64640 -17.42116 -16.89630 -16.74941 -16.24470 -16.14538 -15.84900 -15.59097 -15.50513 -15.42275 -15.26376 -15.18691 -15.03458 -14.87225 -14.78912 -14.34714 -13.86184 -13.80084 -13.64951 -13.32104 -13.06453 -12.90801 -12.41368 -11.95157 -11.80781 -11.71171 -11.68864 -11.01928 -10.75485 -10.46727 -10.29690 -10.02509 -8.88099 -8.60224 -8.43714 -8.33885 -6.78152 -3.69082 -1.94504 -1.45079 -1.02865 -0.74913 -0.23900 0.42939 0.63060 0.81732 1.01361 1.11950 1.25418 1.35834 1.76806 1.89172 1.93575 2.04845 2.23477 2.23983 2.28295 2.40567 2.48840 2.50576 2.66317 2.78613 2.99870 3.12332 3.13917 3.26552 3.30633 3.43152 3.52941 3.70184 3.79493 3.88615 3.92203 4.03195 4.18220 4.36076 4.67266 4.91492 4.98260 5.08531 5.09245 5.15273 5.24601 5.96339 6.00079 6.15358 7.27022 9.48567 9.93510 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.547 3.453 3 O -0.657 6.657 4 C 0.017 3.983 5 C -0.212 4.212 6 S 0.086 5.914 7 C 0.030 3.970 8 C 0.018 3.982 9 C -0.045 4.045 10 C -0.110 4.110 11 C -0.094 4.094 12 C -0.170 4.170 13 C 0.051 3.949 14 N -0.512 5.512 15 H 0.429 0.571 16 H 0.430 0.570 17 C 0.047 3.953 18 C -0.161 4.161 19 C -0.052 4.052 20 C -0.107 4.107 21 C 0.323 3.677 22 O -0.633 6.633 23 O -0.637 6.637 24 C -0.106 4.106 25 C -0.051 4.051 26 C -0.086 4.086 27 N -0.386 5.386 28 H 0.187 0.813 29 H 0.151 0.849 30 H 0.141 0.859 31 H 0.132 0.868 32 H 0.140 0.860 33 H 0.141 0.859 34 H 0.148 0.852 35 H 0.148 0.852 36 H 0.170 0.830 37 H 0.179 0.821 38 H 0.347 0.653 39 H 0.346 0.654 40 H 0.180 0.820 41 H 0.171 0.829 42 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 30.406 -31.209 0.841 43.580 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 O -0.587 6.587 2 C 0.377 3.623 3 O -0.569 6.569 4 C -0.119 4.119 5 C -0.352 4.352 6 S 0.341 5.659 7 C -0.245 4.245 8 C 0.014 3.986 9 C -0.067 4.067 10 C -0.128 4.128 11 C -0.113 4.113 12 C -0.171 4.171 13 C -0.070 4.070 14 N -0.002 5.002 15 H 0.262 0.738 16 H 0.263 0.737 17 C -0.075 4.075 18 C -0.162 4.162 19 C -0.070 4.070 20 C -0.124 4.124 21 C 0.309 3.691 22 O -0.462 6.462 23 O -0.467 6.467 24 C -0.124 4.124 25 C -0.069 4.069 26 C -0.107 4.107 27 N -0.101 5.101 28 H 0.205 0.795 29 H 0.169 0.831 30 H 0.158 0.842 31 H 0.150 0.850 32 H 0.158 0.842 33 H 0.159 0.841 34 H 0.166 0.834 35 H 0.166 0.834 36 H 0.187 0.813 37 H 0.197 0.803 38 H 0.184 0.816 39 H 0.183 0.817 40 H 0.197 0.803 41 H 0.188 0.812 42 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges 30.296 -31.169 -0.805 43.474 hybrid contribution -0.438 -0.005 2.408 2.447 sum 29.859 -31.174 1.602 43.197 Atomic orbital electron populations 1.90835 1.16093 1.89304 1.62441 1.15978 0.85472 0.83149 0.77697 1.90812 1.73704 1.32030 1.60394 1.24216 0.87190 1.00836 0.99620 1.27187 1.05692 0.94379 1.07919 1.82804 0.99765 1.13486 1.69807 1.25867 0.96315 0.91136 1.11167 1.17926 0.88748 0.93050 0.98899 1.21855 0.92058 1.01239 0.91522 1.21308 0.95880 0.96885 0.98697 1.21122 0.98945 0.92596 0.98686 1.19050 0.93830 0.91919 1.12251 1.22581 1.08922 0.96309 0.79153 1.44753 1.21045 1.15959 1.18490 0.73846 0.73716 1.22512 1.08236 0.80324 0.96393 1.19879 0.95527 1.05632 0.95166 1.21175 0.97629 0.97779 0.90443 1.21698 1.01518 0.96722 0.92502 1.29094 0.92864 0.93320 0.53772 1.93425 1.34751 1.85468 1.32577 1.93422 1.35281 1.85460 1.32492 1.21719 0.98192 1.00000 0.92444 1.21210 0.99799 0.95386 0.90527 1.21023 0.94522 0.96070 0.99097 1.67006 1.12477 1.21205 1.09449 0.79543 0.83130 0.84157 0.85028 0.84164 0.84077 0.83370 0.83398 0.81295 0.80342 0.81625 0.81693 0.80285 0.81196 0.84967 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 O -0.67 -17.86 17.58 -20.62 -0.36 -18.22 16 2 C 0.55 13.21 8.03 34.23 0.27 13.49 16 3 O -0.66 -17.97 17.89 -20.63 -0.37 -18.34 16 4 C 0.02 0.27 6.67 -84.62 -0.56 -0.29 16 5 C -0.21 -2.31 10.63 30.09 0.32 -1.99 16 6 S 0.09 0.26 22.10 -107.50 -2.38 -2.11 16 7 C 0.03 0.15 7.31 -14.49 -0.11 0.04 16 8 C 0.02 -0.03 5.87 -104.97 -0.62 -0.65 16 9 C -0.05 0.08 9.67 -39.20 -0.38 -0.30 16 10 C -0.11 0.74 10.03 -39.64 -0.40 0.34 16 11 C -0.09 1.15 9.69 -39.50 -0.38 0.77 16 12 C -0.17 2.49 5.35 -104.68 -0.56 1.93 16 13 C 0.05 -1.14 5.49 -4.97 -0.03 -1.17 16 14 N -0.51 13.38 1.74 -116.33 -0.20 13.18 16 15 H 0.43 -11.74 8.66 -39.29 -0.34 -12.08 16 16 H 0.43 -11.41 8.66 -39.30 -0.34 -11.75 16 17 C 0.05 -1.21 5.50 -4.97 -0.03 -1.24 16 18 C -0.16 3.36 5.36 -104.52 -0.56 2.80 16 19 C -0.05 0.96 9.68 -39.63 -0.38 0.57 16 20 C -0.11 1.34 9.75 -39.25 -0.38 0.95 16 21 C 0.32 -2.79 9.80 -38.72 -0.38 -3.17 16 22 O -0.63 -0.68 17.25 -57.73 -1.00 -1.68 16 23 O -0.64 -0.59 17.25 -57.73 -1.00 -1.59 16 24 C -0.11 1.29 9.75 -39.25 -0.38 0.91 16 25 C -0.05 0.91 9.68 -39.63 -0.38 0.53 16 26 C -0.09 0.79 9.25 -39.20 -0.36 0.43 16 27 N -0.39 -4.76 10.06 -7.94 -0.08 -4.84 16 28 H 0.19 1.97 8.01 -52.49 -0.42 1.55 16 29 H 0.15 0.30 7.81 -52.49 -0.41 -0.11 16 30 H 0.14 -1.05 8.06 -52.49 -0.42 -1.48 16 31 H 0.13 -2.09 8.06 -52.49 -0.42 -2.52 16 32 H 0.14 -3.29 8.08 -51.93 -0.42 -3.71 16 33 H 0.14 -3.43 8.08 -51.93 -0.42 -3.85 16 34 H 0.15 -3.98 8.08 -51.93 -0.42 -4.40 16 35 H 0.15 -4.04 8.08 -51.93 -0.42 -4.46 16 36 H 0.17 -3.68 8.06 -52.49 -0.42 -4.10 16 37 H 0.18 -1.99 7.77 -52.49 -0.41 -2.39 16 38 H 0.35 -0.33 8.90 45.56 0.41 0.08 16 39 H 0.35 -0.36 8.90 45.56 0.41 0.05 16 40 H 0.18 -1.90 7.77 -52.49 -0.41 -2.31 16 41 H 0.17 -3.56 8.06 -52.49 -0.42 -3.98 16 42 H 0.13 -1.49 7.28 -52.49 -0.38 -1.88 16 LS Contribution 389.72 15.07 5.87 5.87 Total: 0.00 -61.03 389.72 -10.08 -71.11 By element: Atomic # 1 Polarization: -52.07 SS G_CDS: -5.27 Total: -57.34 kcal Atomic # 6 Polarization: 19.25 SS G_CDS: -5.30 Total: 13.95 kcal Atomic # 7 Polarization: 8.62 SS G_CDS: -0.28 Total: 8.34 kcal Atomic # 8 Polarization: -37.10 SS G_CDS: -2.72 Total: -39.82 kcal Atomic # 16 Polarization: 0.26 SS G_CDS: -2.38 Total: -2.11 kcal Total LS contribution 5.87 Total: 5.87 kcal Total: -61.03 -10.08 -71.11 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. REAL300018087211.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 258.504 kcal (2) G-P(sol) polarization free energy of solvation -61.035 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.469 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.078 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -71.113 kcal (6) G-S(sol) free energy of system = (1) + (5) 187.391 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.22 seconds