Wall clock time and date at job start Thu Jan 16 2020 22:52:08 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 C 2 2 C 1.52997 * 1 3 3 C 1.52999 * 109.47317 * 2 1 4 4 N 1.46906 * 109.46897 * 299.99967 * 3 2 1 5 5 H 1.00900 * 109.46743 * 300.00431 * 4 3 2 6 6 H 1.00897 * 109.47224 * 59.99505 * 4 3 2 7 7 C 1.46892 * 109.47035 * 179.97438 * 4 3 2 8 8 C 1.50706 * 109.47092 * 179.97438 * 7 4 3 9 9 C 1.38371 * 119.87530 * 269.72946 * 8 7 4 10 10 C 1.37980 * 120.12101 * 179.76501 * 9 8 7 11 11 C 1.39392 * 119.87130 * 0.52715 * 10 9 8 12 Xx 1.57005 * 120.11730 * 179.70153 * 11 10 9 13 12 O 1.42000 * 119.99776 * 180.02562 * 12 11 10 14 13 O 1.42000 * 119.99914 * 0.02562 * 12 11 10 15 14 C 1.39384 * 119.75982 * 359.72276 * 11 10 9 16 15 C 1.37978 * 119.88048 * 0.02562 * 15 11 10 17 16 C 1.50701 * 109.47212 * 239.99639 * 2 1 3 18 17 O 1.21926 * 120.00065 * 180.02562 * 17 2 1 19 18 O 1.21918 * 120.00041 * 359.97438 * 17 2 1 20 19 C 1.50706 * 109.47051 * 119.99869 * 2 1 3 21 20 C 1.38237 * 119.99933 * 239.72548 * 20 2 1 22 21 C 1.38233 * 119.99987 * 179.76482 * 21 20 2 23 22 C 1.38234 * 119.99982 * 0.50734 * 22 21 20 24 23 C 1.38230 * 119.99864 * 359.75109 * 23 22 21 25 24 C 1.38234 * 120.00178 * 60.00242 * 20 2 1 26 25 H 1.09002 * 109.47153 * 60.00359 * 1 2 3 27 26 H 1.09001 * 109.46832 * 180.02562 * 1 2 3 28 27 H 1.08992 * 109.47303 * 299.99871 * 1 2 3 29 28 H 1.09000 * 109.47486 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47362 * 59.99268 * 3 2 1 31 30 H 1.08993 * 109.47666 * 299.99760 * 7 4 3 32 31 H 1.09000 * 109.47198 * 60.00115 * 7 4 3 33 32 H 1.07999 * 119.93823 * 0.02562 * 9 8 7 34 33 H 1.07998 * 120.06397 * 180.22862 * 10 9 8 35 34 H 0.96705 * 113.99835 * 179.97438 * 13 12 11 36 35 H 0.96703 * 113.99584 * 179.97438 * 14 12 11 37 36 H 1.07997 * 120.06116 * 180.02562 * 15 11 10 38 37 H 1.07994 * 119.94031 * 179.97438 * 16 15 11 39 38 H 1.08000 * 119.99907 * 0.02562 * 21 20 2 40 39 H 1.08000 * 119.99953 * 180.23455 * 22 21 20 41 40 H 1.08002 * 119.99708 * 179.71882 * 23 22 21 42 41 H 1.08005 * 119.99885 * 179.97438 * 24 23 22 43 42 H 1.07999 * 120.00005 * 0.02562 * 25 20 2 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 6 2.0400 1.4425 0.0000 4 7 1.5503 2.1350 -1.1995 5 1 1.8866 1.6592 -2.0233 6 1 0.5414 2.1349 -1.1996 7 6 2.0395 3.5200 -1.1992 8 6 1.5377 4.2303 -2.4301 9 6 2.2910 4.2138 -3.5906 10 6 1.8341 4.8583 -4.7219 11 6 0.6165 5.5360 -4.6908 12 8 -1.1461 6.9673 -5.9379 13 8 0.8628 6.2574 -7.1666 14 6 -0.1357 5.5537 -3.5175 15 6 0.3283 4.9015 -2.3936 16 6 2.0323 -0.7105 -1.2304 17 8 3.2311 -0.8223 -1.4231 18 8 1.2401 -1.1743 -2.0327 19 6 2.0323 -0.7104 1.2305 20 6 2.8317 -0.0402 2.1376 21 6 3.2885 -0.6904 3.2687 22 6 2.9545 -2.0138 3.4876 23 6 2.1595 -2.6855 2.5779 24 6 1.6984 -2.0339 1.4493 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5138 0.8899 28 1 3.1300 1.4425 0.0005 29 1 1.6766 1.9564 0.8899 30 1 1.6758 4.0337 -0.3094 31 1 3.1295 3.5204 -1.1990 32 1 3.2363 3.6920 -3.6122 33 1 2.4211 4.8417 -5.6283 34 1 -1.3832 7.3925 -6.7735 35 1 0.4602 6.7403 -7.9014 36 1 -1.0800 6.0770 -3.4880 37 1 -0.2535 4.9149 -1.4839 38 1 3.0959 0.9926 1.9646 39 1 3.9099 -0.1657 3.9793 40 1 3.3152 -2.5231 4.3691 41 1 1.8989 -3.7196 2.7486 42 1 1.0779 -2.5589 0.7382 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300018011847.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 22:52:08 Heat of formation + Delta-G solvation = 121.822086 kcal Electronic energy + Delta-G solvation = -26150.902074 eV Core-core repulsion = 22221.188944 eV Total energy + Delta-G solvation = -3929.713130 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -43.08520 -41.38214 -39.99078 -38.65774 -35.57230 -34.25481 -33.57727 -33.50785 -33.20595 -32.68549 -31.84839 -30.40837 -28.60999 -27.59166 -25.08412 -24.89173 -23.60242 -23.25468 -22.44620 -20.93405 -19.80507 -19.24302 -18.22681 -17.53487 -17.52751 -17.41369 -16.98581 -16.50630 -15.91953 -15.84484 -15.81269 -15.73447 -15.20943 -15.14806 -15.01217 -14.91663 -14.74653 -14.56030 -14.19105 -14.11965 -13.93366 -13.44829 -13.39379 -13.20796 -12.94239 -12.71714 -11.83170 -11.76521 -11.55473 -11.40965 -11.34954 -11.33729 -10.14623 -9.81038 -9.72110 -9.49271 -9.38206 -8.82479 -6.47098 -3.35364 -1.47866 -1.05169 0.10152 0.53357 0.60238 1.25044 1.61430 2.00898 2.03825 2.41659 2.50601 2.53858 2.67893 2.71493 2.93959 2.95863 3.02863 3.07729 3.31181 3.50210 3.51139 3.70585 3.71595 3.72440 3.94061 3.98113 4.00625 4.08710 4.23165 4.23720 4.29448 4.31076 4.35192 4.52832 4.70731 4.76547 4.85231 5.15803 5.21728 5.24362 5.61384 5.72072 5.77313 6.17859 6.28217 6.47001 8.62600 8.94693 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.131 4.131 2 C -0.124 4.124 3 C 0.014 3.986 4 N -0.508 5.508 5 H 0.437 0.563 6 H 0.424 0.576 7 C 0.046 3.954 8 C -0.153 4.153 9 C -0.047 4.047 10 C -0.105 4.105 11 C 0.328 3.672 12 O -0.648 6.648 13 O -0.641 6.641 14 C -0.107 4.107 15 C -0.052 4.052 16 C 0.486 3.514 17 O -0.665 6.665 18 O -0.663 6.663 19 C -0.040 4.040 20 C -0.133 4.133 21 C -0.116 4.116 22 C -0.126 4.126 23 C -0.111 4.111 24 C -0.104 4.104 25 H 0.051 0.949 26 H 0.082 0.918 27 H 0.054 0.946 28 H 0.138 0.862 29 H 0.126 0.874 30 H 0.146 0.854 31 H 0.147 0.853 32 H 0.174 0.826 33 H 0.181 0.819 34 H 0.343 0.657 35 H 0.343 0.657 36 H 0.179 0.821 37 H 0.171 0.829 38 H 0.116 0.884 39 H 0.121 0.879 40 H 0.122 0.878 41 H 0.123 0.877 42 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.087 11.967 8.263 14.583 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 -0.189 4.189 2 C -0.127 4.127 3 C -0.107 4.107 4 N -0.001 5.001 5 H 0.271 0.729 6 H 0.257 0.743 7 C -0.076 4.076 8 C -0.154 4.154 9 C -0.065 4.065 10 C -0.123 4.123 11 C 0.315 3.685 12 O -0.477 6.477 13 O -0.470 6.470 14 C -0.125 4.125 15 C -0.070 4.070 16 C 0.317 3.683 17 O -0.578 6.578 18 O -0.577 6.577 19 C -0.041 4.041 20 C -0.151 4.151 21 C -0.134 4.134 22 C -0.144 4.144 23 C -0.129 4.129 24 C -0.122 4.122 25 H 0.070 0.930 26 H 0.101 0.899 27 H 0.073 0.927 28 H 0.156 0.844 29 H 0.144 0.856 30 H 0.163 0.837 31 H 0.165 0.835 32 H 0.191 0.809 33 H 0.198 0.802 34 H 0.179 0.821 35 H 0.180 0.820 36 H 0.197 0.803 37 H 0.188 0.812 38 H 0.133 0.867 39 H 0.139 0.861 40 H 0.140 0.860 41 H 0.141 0.859 42 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges -0.265 11.208 9.330 14.586 hybrid contribution -1.024 0.960 -1.846 2.318 sum -1.288 12.167 7.485 14.343 Atomic orbital electron populations 1.21754 0.92338 1.05176 0.99604 1.21625 0.97261 0.91577 1.02223 1.23951 1.05374 0.96226 0.85164 1.44410 1.20257 1.14981 1.20434 0.72891 0.74298 1.22468 1.05808 0.79618 0.99670 1.19973 0.96906 1.03280 0.95248 1.21291 1.00490 0.96468 0.88274 1.21715 0.94007 0.95031 1.01497 1.28992 0.89265 0.87744 0.62496 1.93442 1.45454 1.77311 1.31491 1.93449 1.44367 1.77124 1.32090 1.21661 1.03618 1.00146 0.87063 1.21174 0.94750 0.94418 0.96694 1.18093 0.86910 0.80669 0.82587 1.90817 1.20214 1.67048 1.79768 1.90825 1.61445 1.56576 1.48890 1.19036 0.97597 0.94488 0.92977 1.20879 0.99517 0.99542 0.95156 1.21064 0.99812 0.95093 0.97425 1.21168 0.98662 0.94897 0.99642 1.21187 0.97499 0.99985 0.94245 1.21001 0.99983 0.93930 0.97247 0.93035 0.89921 0.92733 0.84425 0.85599 0.83651 0.83485 0.80898 0.80228 0.82112 0.82026 0.80343 0.81188 0.86658 0.86068 0.86035 0.85852 0.85830 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.13 0.27 7.22 37.16 0.27 0.54 16 2 C -0.12 0.05 0.60 -156.81 -0.09 -0.04 16 3 C 0.01 -0.13 3.01 -3.82 -0.01 -0.14 16 4 N -0.51 6.64 1.66 -115.06 -0.19 6.45 16 5 H 0.44 -4.60 7.57 -39.29 -0.30 -4.89 16 6 H 0.42 -6.31 6.78 -39.29 -0.27 -6.57 16 7 C 0.05 -0.76 5.50 -4.98 -0.03 -0.78 16 8 C -0.15 2.04 5.36 -104.52 -0.56 1.48 16 9 C -0.05 0.51 9.68 -39.63 -0.38 0.13 16 10 C -0.10 0.70 9.75 -39.25 -0.38 0.32 16 11 C 0.33 -1.25 9.80 -38.73 -0.38 -1.63 16 12 O -0.65 -2.95 17.25 -57.73 -1.00 -3.94 16 13 O -0.64 -3.09 17.25 -57.73 -1.00 -4.08 16 14 C -0.11 0.81 9.75 -39.25 -0.38 0.42 16 15 C -0.05 0.64 9.68 -39.63 -0.38 0.26 16 16 C 0.49 3.82 5.19 36.01 0.19 4.01 16 17 O -0.66 -8.24 17.70 -20.23 -0.36 -8.60 16 18 O -0.66 -8.13 16.88 -20.22 -0.34 -8.48 16 19 C -0.04 -0.08 4.66 -104.62 -0.49 -0.57 16 20 C -0.13 0.04 8.98 -39.58 -0.36 -0.32 16 21 C -0.12 -0.06 10.05 -39.58 -0.40 -0.46 16 22 C -0.13 -0.22 10.05 -39.59 -0.40 -0.61 16 23 C -0.11 -0.33 10.05 -39.59 -0.40 -0.73 16 24 C -0.10 -0.44 8.82 -39.58 -0.35 -0.79 16 25 H 0.05 -0.23 6.61 -51.93 -0.34 -0.57 16 26 H 0.08 0.16 7.35 -51.93 -0.38 -0.22 16 27 H 0.05 -0.26 8.14 -51.93 -0.42 -0.69 16 28 H 0.14 -1.11 7.44 -51.93 -0.39 -1.50 16 29 H 0.13 -1.59 7.53 -51.93 -0.39 -1.98 16 30 H 0.15 -2.78 8.08 -51.93 -0.42 -3.20 16 31 H 0.15 -2.54 8.08 -51.93 -0.42 -2.96 16 32 H 0.17 -2.26 8.06 -52.49 -0.42 -2.68 16 33 H 0.18 -1.01 7.77 -52.49 -0.41 -1.42 16 34 H 0.34 0.80 8.90 45.56 0.41 1.20 16 35 H 0.34 0.85 8.90 45.56 0.41 1.25 16 36 H 0.18 -1.21 7.77 -52.49 -0.41 -1.62 16 37 H 0.17 -2.70 8.06 -52.49 -0.42 -3.12 16 38 H 0.12 -0.54 5.89 -52.49 -0.31 -0.85 16 39 H 0.12 -0.21 8.06 -52.49 -0.42 -0.63 16 40 H 0.12 -0.01 8.06 -52.49 -0.42 -0.44 16 41 H 0.12 0.18 8.06 -52.48 -0.42 -0.24 16 42 H 0.12 0.68 7.58 -52.49 -0.40 0.28 16 LS Contribution 353.57 15.07 5.33 5.33 Total: 0.00 -34.84 353.57 -8.24 -43.09 By element: Atomic # 1 Polarization: -24.70 SS G_CDS: -6.15 Total: -30.85 kcal Atomic # 6 Polarization: 5.62 SS G_CDS: -4.54 Total: 1.09 kcal Atomic # 7 Polarization: 6.64 SS G_CDS: -0.19 Total: 6.45 kcal Atomic # 8 Polarization: -22.40 SS G_CDS: -2.69 Total: -25.10 kcal Total LS contribution 5.33 Total: 5.33 kcal Total: -34.84 -8.24 -43.09 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. REAL300018011847.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 164.909 kcal (2) G-P(sol) polarization free energy of solvation -34.843 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 130.065 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.243 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.087 kcal (6) G-S(sol) free energy of system = (1) + (5) 121.822 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds