Wall clock time and date at job start Fri Jan 17 2020 00:22:09 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 1.21927 * 1 3 3 O 1.21918 * 119.99636 * 2 1 4 4 C 1.50702 * 120.00222 * 179.97438 * 2 1 3 5 5 C 1.53001 * 109.47125 * 2.16210 * 4 2 1 6 6 C 1.52995 * 109.47213 * 176.08489 * 5 4 2 7 7 C 1.52995 * 109.47133 * 188.04587 * 6 5 4 8 8 C 1.54272 * 110.03456 * 288.38392 * 7 6 5 9 9 C 1.54958 * 104.16243 * 217.13939 * 8 7 6 10 10 C 1.54895 * 102.78154 * 37.88151 * 9 8 7 11 11 C 1.53880 * 110.03519 * 171.16711 * 7 6 5 12 12 N 1.46902 * 109.47026 * 296.08551 * 5 4 2 13 13 H 1.00902 * 109.47315 * 60.91868 * 12 5 4 14 14 H 1.00904 * 109.46778 * 180.92007 * 12 5 4 15 15 C 1.46899 * 109.46885 * 300.91878 * 12 5 4 16 16 C 1.50705 * 109.47049 * 178.52269 * 15 12 5 17 17 C 1.38370 * 119.87399 * 269.72693 * 16 15 12 18 18 C 1.37982 * 120.11690 * 179.76941 * 17 16 15 19 19 C 1.39381 * 119.87677 * 0.52009 * 18 17 16 20 Xx 1.57007 * 120.12173 * 179.70491 * 19 18 17 21 20 O 1.41996 * 120.00257 * 180.02562 * 20 19 18 22 21 O 1.41998 * 119.99498 * 0.02674 * 20 19 18 23 22 C 1.39396 * 119.76177 * 359.73275 * 19 18 17 24 23 C 1.37973 * 119.87268 * 359.97438 * 23 19 18 25 24 H 1.09002 * 109.46998 * 242.16038 * 4 2 1 26 25 H 1.08993 * 109.47210 * 122.16144 * 4 2 1 27 26 H 1.09000 * 109.47182 * 56.07930 * 5 4 2 28 27 H 1.09003 * 109.47047 * 308.04452 * 6 5 4 29 28 H 1.08995 * 109.47369 * 68.04367 * 6 5 4 30 29 H 1.09001 * 110.02032 * 49.77369 * 7 6 5 31 30 H 1.09001 * 110.48045 * 335.78490 * 8 7 6 32 31 H 1.09000 * 110.48543 * 98.42587 * 8 7 6 33 32 H 1.09007 * 110.72076 * 279.57135 * 9 8 7 34 33 H 1.09000 * 110.92697 * 156.29075 * 9 8 7 35 34 H 1.09001 * 110.49132 * 203.40805 * 10 9 8 36 35 H 1.09005 * 110.59578 * 80.81714 * 10 9 8 37 36 H 1.08997 * 110.03187 * 238.57341 * 11 7 6 38 37 H 1.08997 * 110.02699 * 359.97438 * 11 7 6 39 38 H 1.08997 * 109.47157 * 298.51917 * 15 12 5 40 39 H 1.09000 * 109.47525 * 58.52300 * 15 12 5 41 40 H 1.07999 * 119.94356 * 0.02562 * 17 16 15 42 41 H 1.08000 * 120.05757 * 180.23558 * 18 17 16 43 42 H 0.96699 * 114.00125 * 179.97438 * 21 20 19 44 43 H 0.96703 * 114.00042 * 179.97438 * 22 20 19 45 44 H 1.07997 * 120.06004 * 180.02562 * 23 19 18 46 45 H 1.07997 * 119.93672 * 179.97438 * 24 23 19 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 0.9795 -2.4676 -0.0533 6 6 1.7452 -3.7885 -0.1512 7 6 0.7603 -4.9312 -0.4063 8 6 -0.0670 -5.2098 0.8657 9 6 -0.2331 -6.7504 0.8800 10 6 1.1399 -7.2479 0.3635 11 6 1.5270 -6.2266 -0.7258 12 7 0.1582 -2.4667 1.1647 13 1 -0.3583 -1.6018 1.2214 14 1 -0.4866 -3.2423 1.1360 15 6 1.0277 -2.5960 2.3416 16 6 0.1884 -2.5586 3.5927 17 6 -0.0725 -1.3489 4.2118 18 6 -0.8443 -1.3084 5.3549 19 6 -1.3523 -2.4901 5.8918 20 8 -2.7413 -3.6567 7.7414 21 8 -2.4992 -1.2108 7.8306 22 6 -1.0820 -3.7065 5.2670 23 6 -0.3141 -3.7346 4.1210 24 1 2.5701 -1.3793 0.9094 25 1 2.6282 -1.3466 -0.8693 26 1 0.3357 -2.3552 -0.9257 27 1 2.4596 -3.7344 -0.9727 28 1 2.2780 -3.9697 0.7822 29 1 0.0983 -4.6754 -1.2336 30 1 0.4725 -4.8762 1.7521 31 1 -1.0392 -4.7210 0.8031 32 1 -1.0335 -7.0583 0.2071 33 1 -0.4197 -7.1125 1.8910 34 1 1.0476 -8.2460 -0.0648 35 1 1.8758 -7.2454 1.1676 36 1 1.2365 -6.5998 -1.7078 37 1 2.6007 -6.0410 -0.6995 38 1 1.5661 -3.5425 2.2934 39 1 1.7415 -1.7724 2.3583 40 1 0.3252 -0.4344 3.7973 41 1 -1.0505 -0.3633 5.8351 42 1 -3.2658 -3.5325 8.5442 43 1 -3.0443 -1.2875 8.6257 44 1 -1.4735 -4.6249 5.6787 45 1 -0.1037 -4.6765 3.6363 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 REAL300018503511.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:22:09 Heat of formation + Delta-G solvation = 77.482034 kcal Electronic energy + Delta-G solvation = -26893.745671 eV Core-core repulsion = 23035.712996 eV Total energy + Delta-G solvation = -3858.032676 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.189 amu Computer time = 1.05 seconds Orbital eigenvalues (eV) -43.54010 -41.17124 -39.56253 -38.58387 -35.03071 -34.29023 -33.40984 -33.21863 -32.91243 -32.59959 -31.37369 -30.41151 -28.30726 -27.15090 -24.96396 -23.60636 -23.07684 -22.59256 -21.42509 -20.17207 -19.94200 -19.55016 -18.23758 -17.64969 -17.37934 -17.09352 -16.96782 -16.61718 -15.99373 -15.76093 -15.68083 -15.43566 -15.37944 -15.22248 -15.05980 -14.98135 -14.90487 -14.52962 -14.26682 -14.23559 -13.76119 -13.28599 -13.11199 -12.74364 -12.71635 -12.58972 -12.50272 -12.30970 -12.21063 -11.91900 -11.43751 -11.30293 -11.25801 -11.22194 -10.06540 -9.70921 -9.54398 -9.13060 -6.39503 -3.26761 -1.33506 -0.94460 0.42680 1.36878 1.84587 2.19991 2.24906 2.51214 2.54471 2.62336 2.73440 2.78514 2.87879 2.91318 3.02569 3.09394 3.21413 3.24142 3.44199 3.46107 3.55529 3.60567 3.72613 3.75238 3.82169 3.82881 3.89041 3.89745 3.93462 3.98161 4.08783 4.16457 4.22209 4.30537 4.33828 4.43300 4.43564 4.47158 4.60108 4.64363 4.68270 4.74275 4.86152 4.88738 6.36096 6.54801 8.54244 8.83147 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.484 3.516 3 O -0.655 6.655 4 C -0.218 4.218 5 C 0.054 3.946 6 C -0.142 4.142 7 C -0.108 4.108 8 C -0.158 4.158 9 C -0.120 4.120 10 C -0.128 4.128 11 C -0.121 4.121 12 N -0.502 5.502 13 H 0.440 0.560 14 H 0.410 0.590 15 C 0.028 3.972 16 C -0.143 4.143 17 C -0.043 4.043 18 C -0.103 4.103 19 C 0.328 3.672 20 O -0.655 6.655 21 O -0.642 6.642 22 C -0.107 4.107 23 C -0.060 4.060 24 H 0.084 0.916 25 H 0.107 0.893 26 H 0.140 0.860 27 H 0.110 0.890 28 H 0.084 0.916 29 H 0.089 0.911 30 H 0.067 0.933 31 H 0.071 0.929 32 H 0.075 0.925 33 H 0.073 0.927 34 H 0.071 0.929 35 H 0.068 0.932 36 H 0.071 0.929 37 H 0.071 0.929 38 H 0.143 0.857 39 H 0.150 0.850 40 H 0.177 0.823 41 H 0.181 0.819 42 H 0.341 0.659 43 H 0.342 0.658 44 H 0.179 0.821 45 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.890 -14.905 -0.222 15.026 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 -0.619 6.619 2 C 0.318 3.682 3 O -0.566 6.566 4 C -0.258 4.258 5 C -0.049 4.049 6 C -0.179 4.179 7 C -0.126 4.126 8 C -0.195 4.195 9 C -0.157 4.157 10 C -0.166 4.166 11 C -0.158 4.158 12 N -0.010 5.010 13 H 0.284 0.716 14 H 0.248 0.752 15 C -0.095 4.095 16 C -0.144 4.144 17 C -0.061 4.061 18 C -0.121 4.121 19 C 0.315 3.685 20 O -0.484 6.484 21 O -0.471 6.471 22 C -0.125 4.125 23 C -0.078 4.078 24 H 0.103 0.897 25 H 0.126 0.874 26 H 0.157 0.843 27 H 0.128 0.872 28 H 0.103 0.897 29 H 0.108 0.892 30 H 0.085 0.915 31 H 0.090 0.910 32 H 0.094 0.906 33 H 0.091 0.909 34 H 0.090 0.910 35 H 0.087 0.913 36 H 0.090 0.910 37 H 0.090 0.910 38 H 0.160 0.840 39 H 0.168 0.832 40 H 0.194 0.806 41 H 0.198 0.802 42 H 0.177 0.823 43 H 0.179 0.821 44 H 0.196 0.804 45 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges 2.826 -14.512 -1.479 14.858 hybrid contribution -1.380 -0.211 1.870 2.333 sum 1.447 -14.723 0.390 14.799 Atomic orbital electron populations 1.90567 1.17559 1.89368 1.64368 1.18274 0.86290 0.86382 0.77282 1.90831 1.73516 1.33352 1.58930 1.23538 0.99591 0.97444 1.05203 1.23170 0.96292 0.98862 0.86556 1.22497 0.98929 0.90888 1.05627 1.22097 0.96902 0.95579 0.98061 1.23032 0.99130 0.99488 0.97828 1.22462 0.98297 0.92858 1.02115 1.22396 0.96561 0.99266 0.98359 1.22193 1.00321 0.93565 0.99732 1.45109 1.18482 1.23118 1.14336 0.71581 0.75231 1.22582 0.94718 1.10880 0.81280 1.19994 1.01774 0.94295 0.98330 1.21394 0.94299 0.99353 0.91102 1.21750 0.95632 1.00342 0.94352 1.28965 0.83464 0.92963 0.63085 1.93445 1.75840 1.31896 1.47189 1.93459 1.75677 1.30574 1.47419 1.21620 0.98186 0.99271 0.93383 1.21188 0.94853 0.99096 0.92682 0.89732 0.87433 0.84264 0.87202 0.89735 0.89246 0.91505 0.91028 0.90590 0.90857 0.91029 0.91346 0.90977 0.90987 0.83979 0.83226 0.80612 0.80161 0.82305 0.82148 0.80396 0.81497 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -6.18 14.88 -20.23 -0.30 -6.48 16 2 C 0.48 3.85 7.86 36.01 0.28 4.13 16 3 O -0.66 -9.92 18.00 -20.22 -0.36 -10.29 16 4 C -0.22 0.36 4.97 -27.88 -0.14 0.22 16 5 C 0.05 -0.41 2.07 -67.71 -0.14 -0.55 16 6 C -0.14 1.42 3.92 -26.74 -0.10 1.31 16 7 C -0.11 1.06 2.89 -89.50 -0.26 0.80 16 8 C -0.16 1.79 4.37 -25.03 -0.11 1.68 16 9 C -0.12 1.06 6.91 -24.70 -0.17 0.89 16 10 C -0.13 0.99 6.83 -25.07 -0.17 0.82 16 11 C -0.12 0.96 6.45 -25.61 -0.17 0.79 16 12 N -0.50 5.24 1.62 -107.99 -0.18 5.06 16 13 H 0.44 -3.31 6.17 -39.29 -0.24 -3.56 16 14 H 0.41 -5.41 4.45 -39.29 -0.17 -5.58 16 15 C 0.03 -0.32 4.01 -4.97 -0.02 -0.34 16 16 C -0.14 1.48 5.36 -104.52 -0.56 0.92 16 17 C -0.04 0.34 9.68 -39.63 -0.38 -0.04 16 18 C -0.10 0.49 9.75 -39.25 -0.38 0.11 16 19 C 0.33 -0.85 9.80 -38.73 -0.38 -1.23 16 20 O -0.65 -3.41 17.25 -57.73 -1.00 -4.40 16 21 O -0.64 -3.66 17.25 -57.73 -1.00 -4.66 16 22 C -0.11 0.69 9.75 -39.25 -0.38 0.30 16 23 C -0.06 0.63 9.59 -39.63 -0.38 0.25 16 24 H 0.08 -0.35 6.03 -51.93 -0.31 -0.67 16 25 H 0.11 -0.11 8.14 -51.93 -0.42 -0.53 16 26 H 0.14 -0.91 7.95 -51.93 -0.41 -1.32 16 27 H 0.11 -0.98 8.11 -51.93 -0.42 -1.40 16 28 H 0.08 -0.99 5.80 -51.93 -0.30 -1.30 16 29 H 0.09 -0.83 8.07 -51.93 -0.42 -1.25 16 30 H 0.07 -0.91 3.37 -51.93 -0.17 -1.08 16 31 H 0.07 -0.91 6.70 -51.93 -0.35 -1.26 16 32 H 0.08 -0.59 8.14 -51.93 -0.42 -1.02 16 33 H 0.07 -0.67 8.14 -51.93 -0.42 -1.09 16 34 H 0.07 -0.46 8.14 -51.93 -0.42 -0.89 16 35 H 0.07 -0.53 8.14 -51.93 -0.42 -0.96 16 36 H 0.07 -0.49 8.14 -51.93 -0.42 -0.91 16 37 H 0.07 -0.56 7.66 -51.93 -0.40 -0.95 16 38 H 0.14 -2.06 4.56 -51.93 -0.24 -2.30 16 39 H 0.15 -1.58 5.90 -51.93 -0.31 -1.89 16 40 H 0.18 -1.48 8.06 -52.49 -0.42 -1.90 16 41 H 0.18 -0.69 7.77 -52.49 -0.41 -1.09 16 42 H 0.34 1.01 8.90 45.56 0.41 1.42 16 43 H 0.34 1.11 8.90 45.56 0.41 1.51 16 44 H 0.18 -1.08 7.77 -52.49 -0.41 -1.49 16 45 H 0.17 -2.31 6.55 -52.49 -0.34 -2.65 16 LS Contribution 344.79 15.07 5.20 5.20 Total: 0.00 -29.50 344.79 -8.16 -37.66 By element: Atomic # 1 Polarization: -25.09 SS G_CDS: -7.06 Total: -32.15 kcal Atomic # 6 Polarization: 13.52 SS G_CDS: -3.46 Total: 10.06 kcal Atomic # 7 Polarization: 5.24 SS G_CDS: -0.18 Total: 5.06 kcal Atomic # 8 Polarization: -23.17 SS G_CDS: -2.66 Total: -25.83 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -29.50 -8.16 -37.66 kcal The number of atoms in the molecule is 45 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. REAL300018503511.mol2 46 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 115.140 kcal (2) G-P(sol) polarization free energy of solvation -29.501 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 85.639 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.157 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.658 kcal (6) G-S(sol) free energy of system = (1) + (5) 77.482 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.06 seconds