Wall clock time and date at job start Mon Jan 13 2020 22:11:38 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 O 2 2 C 1.21930 * 1 3 3 O 1.21920 * 120.00160 * 2 1 4 4 C 1.50695 * 119.99864 * 180.02562 * 2 1 3 5 5 O 1.42898 * 109.47545 * 359.97438 * 4 2 1 6 6 C 1.35907 * 117.00440 * 179.97438 * 5 4 2 7 7 C 1.38809 * 119.98494 * 0.02562 * 6 5 4 8 8 C 1.38285 * 120.24133 * 179.97438 * 7 6 5 9 9 C 1.37972 * 120.20436 * 359.97438 * 8 7 6 10 10 C 1.39605 * 119.96614 * 0.02562 * 9 8 7 11 11 C 1.47853 * 120.11633 * 180.02562 * 10 9 8 12 12 O 1.21549 * 120.00291 * 230.76387 * 11 10 9 13 13 N 1.34782 * 120.00089 * 50.76043 * 11 10 9 14 14 C 1.46929 * 120.62941 * 356.18820 * 13 11 10 15 15 C 1.53189 * 108.77509 * 126.38851 * 14 13 11 16 16 C 1.53036 * 109.31626 * 54.63443 * 15 14 13 17 17 C 1.53050 * 109.53720 * 298.63612 * 16 15 14 18 18 C 1.53002 * 109.49772 * 181.31738 * 17 16 15 19 Xx 1.56993 * 109.46766 * 175.16126 * 18 17 16 20 19 O 1.42005 * 119.99913 * 150.00175 * 19 18 17 21 20 O 1.42001 * 120.00198 * 329.99324 * 19 18 17 22 21 C 1.46923 * 120.63049 * 176.18079 * 13 11 10 23 22 C 1.38503 * 119.98518 * 180.27907 * 6 5 4 24 23 H 1.09006 * 109.46879 * 239.99672 * 4 2 1 25 24 H 1.08997 * 109.47270 * 119.99692 * 4 2 1 26 25 H 1.08003 * 119.87935 * 359.97438 * 7 6 5 27 26 H 1.07993 * 119.90042 * 179.97438 * 8 7 6 28 27 H 1.08004 * 120.01293 * 179.97438 * 9 8 7 29 28 H 1.08998 * 109.58668 * 6.60126 * 14 13 11 30 29 H 1.09001 * 109.70131 * 246.24452 * 14 13 11 31 30 H 1.09000 * 109.50119 * 294.67860 * 15 14 13 32 31 H 1.09006 * 109.49657 * 174.58266 * 15 14 13 33 32 H 1.08997 * 109.46283 * 178.61468 * 16 15 14 34 33 H 1.09004 * 109.45197 * 58.64227 * 16 15 14 35 34 H 1.09000 * 109.51959 * 301.39363 * 17 16 15 36 35 H 1.09002 * 109.46645 * 295.15728 * 18 17 16 37 36 H 1.08999 * 109.46855 * 55.15780 * 18 17 16 38 37 H 0.96696 * 114.00048 * 179.97438 * 20 19 18 39 38 H 0.96704 * 113.99763 * 180.02562 * 21 19 18 40 39 H 1.08999 * 109.58571 * 113.82620 * 22 13 11 41 40 H 1.08996 * 109.58914 * 353.39882 * 22 13 11 42 41 H 1.07999 * 120.10500 * 359.97438 * 23 6 5 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0005 6 6 1.5636 -3.6472 -0.0015 7 6 2.9398 -3.8287 -0.0020 8 6 3.4740 -5.1042 -0.0026 9 6 2.6424 -6.2051 -0.0020 10 6 1.2570 -6.0324 -0.0014 11 6 0.3627 -7.2098 -0.0002 12 8 -0.5355 -7.2916 -0.8150 13 7 0.5435 -8.1925 0.9044 14 6 1.6744 -8.1488 1.8412 15 6 1.1380 -8.2934 3.2688 16 6 0.2910 -9.5643 3.3650 17 6 -0.9001 -9.4591 2.4097 18 6 -1.7643 -10.7160 2.5305 19 8 -3.6635 -11.6982 1.0682 20 8 -3.5987 -9.2645 1.4177 21 6 -0.3868 -9.3277 0.9724 22 6 0.7196 -4.7453 -0.0073 23 1 2.5995 -1.3632 0.8894 24 1 2.5993 -1.3625 -0.8906 25 1 3.5957 -2.9706 -0.0021 26 1 4.5455 -5.2391 -0.0034 27 1 3.0629 -7.1999 -0.0028 28 1 2.1951 -7.1964 1.7413 29 1 2.3626 -8.9659 1.6249 30 1 0.5240 -7.4274 3.5163 31 1 1.9731 -8.3591 3.9664 32 1 -0.0717 -9.6827 4.3860 33 1 0.8991 -10.4272 3.0933 34 1 -1.4954 -8.5825 2.6650 35 1 -1.1955 -11.5818 2.1915 36 1 -2.0560 -10.8576 3.5712 37 1 -4.4485 -11.4993 0.5397 38 1 -4.3891 -9.2656 0.8604 39 1 0.1313 -10.2424 0.6844 40 1 -1.2261 -9.1533 0.2992 41 1 -0.3513 -4.6054 -0.0106 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=-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 REAL300009850754.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:11:38 Heat of formation + Delta-G solvation = -84.279130 kcal Electronic energy + Delta-G solvation = -27551.533268 eV Core-core repulsion = 23245.626555 eV Total energy + Delta-G solvation = -4305.906713 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 0.97 seconds Orbital eigenvalues (eV) -40.93607 -39.58726 -38.23177 -37.31255 -36.29555 -34.48616 -32.47477 -32.35915 -31.79363 -31.24217 -31.20551 -30.14526 -27.21962 -27.09398 -26.27425 -23.32623 -22.93281 -22.18452 -21.12430 -19.77029 -18.17293 -18.01996 -16.89336 -16.54187 -15.89373 -15.85143 -15.64914 -15.35106 -15.23999 -14.91419 -14.46811 -14.42266 -14.11176 -14.06309 -13.85340 -13.67243 -13.49591 -13.31401 -13.08259 -13.05563 -12.87372 -12.29594 -12.09878 -12.00494 -11.87087 -11.69431 -11.49853 -11.40926 -10.85441 -10.35336 -10.00269 -9.98624 -9.88431 -9.13297 -8.93259 -8.85746 -7.93174 -7.82052 -7.68289 -7.30469 -5.22121 -1.68311 1.00883 1.50060 2.38048 2.65912 3.21351 3.50141 3.62316 3.78972 3.79967 3.84964 4.04672 4.20037 4.30094 4.41132 4.61284 4.71554 4.74986 4.87632 4.97618 5.04096 5.10423 5.21693 5.22527 5.28736 5.30557 5.44139 5.51239 5.56626 5.62136 5.90517 5.98908 6.06534 6.26636 6.35166 6.39876 6.44583 6.56646 6.75520 7.01306 7.59333 7.77680 7.93595 7.95371 10.31961 10.74219 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.018089 B = 0.003263 C = 0.003020 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1547.514444 B = 8580.141706 C = 9270.183283 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.501 3.499 3 O -0.687 6.687 4 C -0.008 4.008 5 O -0.277 6.277 6 C 0.142 3.858 7 C -0.198 4.198 8 C -0.081 4.081 9 C -0.151 4.151 10 C -0.092 4.092 11 C 0.569 3.431 12 O -0.516 6.516 13 N -0.611 5.611 14 C 0.089 3.911 15 C -0.132 4.132 16 C -0.099 4.099 17 C -0.166 4.166 18 C 0.377 3.623 19 O -0.737 6.737 20 O -0.690 6.690 21 C 0.116 3.884 22 C -0.109 4.109 23 H 0.061 0.939 24 H 0.062 0.938 25 H 0.134 0.866 26 H 0.128 0.872 27 H 0.125 0.875 28 H 0.109 0.891 29 H 0.074 0.926 30 H 0.080 0.920 31 H 0.093 0.907 32 H 0.085 0.915 33 H 0.082 0.918 34 H 0.130 0.870 35 H 0.139 0.861 36 H 0.139 0.861 37 H 0.328 0.672 38 H 0.333 0.667 39 H 0.074 0.926 40 H 0.117 0.883 41 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.227 -29.466 10.714 32.415 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 -0.582 6.582 2 C 0.334 3.666 3 O -0.604 6.604 4 C -0.086 4.086 5 O -0.188 6.188 6 C 0.094 3.906 7 C -0.217 4.217 8 C -0.099 4.099 9 C -0.170 4.170 10 C -0.095 4.095 11 C 0.358 3.642 12 O -0.391 6.391 13 N -0.345 5.345 14 C -0.033 4.033 15 C -0.170 4.170 16 C -0.136 4.136 17 C -0.185 4.185 18 C 0.333 3.667 19 O -0.567 6.567 20 O -0.521 6.521 21 C -0.007 4.007 22 C -0.129 4.129 23 H 0.079 0.921 24 H 0.080 0.920 25 H 0.151 0.849 26 H 0.146 0.854 27 H 0.143 0.857 28 H 0.127 0.873 29 H 0.092 0.908 30 H 0.098 0.902 31 H 0.111 0.889 32 H 0.103 0.897 33 H 0.101 0.899 34 H 0.148 0.852 35 H 0.157 0.843 36 H 0.157 0.843 37 H 0.162 0.838 38 H 0.168 0.832 39 H 0.092 0.908 40 H 0.135 0.865 41 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 8.553 -29.206 11.106 32.396 hybrid contribution -0.882 -0.157 -0.916 1.281 sum 7.671 -29.363 10.191 32.014 Atomic orbital electron populations 1.90685 1.17398 1.89840 1.60270 1.17896 0.86710 0.84806 0.77209 1.90714 1.74166 1.31799 1.63695 1.24590 0.94451 0.89354 1.00176 1.86415 1.35848 1.10624 1.85942 1.19294 0.91613 0.86819 0.92847 1.21572 0.94416 0.98843 1.06843 1.20805 0.99563 0.91493 0.98040 1.20952 0.91585 0.98988 1.05428 1.19396 0.93533 0.92305 1.04290 1.18433 0.83638 0.81799 0.80368 1.90844 1.32586 1.78156 1.37485 1.47898 1.28255 1.22863 1.35493 1.22185 0.88442 1.04868 0.87843 1.21942 1.00291 0.97234 0.97522 1.21631 0.93052 1.00902 0.98030 1.22857 0.95490 1.00357 0.99806 1.31661 0.54731 0.98544 0.81806 1.93398 1.48234 1.40439 1.74635 1.93397 1.48440 1.36338 1.73879 1.21659 0.95108 0.89169 0.94754 1.20366 1.00542 0.88717 1.03264 0.92070 0.92028 0.84861 0.85423 0.85689 0.87349 0.90782 0.90168 0.88855 0.89670 0.89891 0.85209 0.84307 0.84313 0.83797 0.83233 0.90811 0.86503 0.84476 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 -0.67 -24.56 17.40 -26.63 -0.46 -25.03 16 2 C 0.50 16.68 8.13 36.00 0.29 16.97 16 3 O -0.69 -24.49 18.00 -20.23 -0.36 -24.86 16 4 C -0.01 -0.21 5.30 36.00 0.19 -0.02 16 5 O -0.28 -6.87 9.67 -39.30 -0.38 -7.25 16 6 C 0.14 2.76 6.68 -39.27 -0.26 2.50 16 7 C -0.20 -3.10 9.03 -39.35 -0.36 -3.46 16 8 C -0.08 -0.96 10.03 -39.66 -0.40 -1.36 16 9 C -0.15 -1.71 7.36 -39.17 -0.29 -2.00 16 10 C -0.09 -1.33 5.00 -104.99 -0.53 -1.85 16 11 C 0.57 8.15 7.24 -12.32 -0.09 8.06 16 12 O -0.52 -9.69 16.47 5.32 0.09 -9.60 16 13 N -0.61 -5.73 2.97 -173.88 -0.52 -6.25 16 14 C 0.09 0.49 5.38 -3.71 -0.02 0.47 16 15 C -0.13 -0.42 6.08 -26.62 -0.16 -0.58 16 16 C -0.10 -0.08 5.17 -26.69 -0.14 -0.22 16 17 C -0.17 -0.74 2.14 -90.50 -0.19 -0.93 16 18 C 0.38 1.22 8.83 37.16 0.33 1.55 16 19 O -0.74 -11.60 17.78 -57.73 -1.03 -12.63 16 20 O -0.69 -11.03 16.40 -57.73 -0.95 -11.98 16 21 C 0.12 0.93 5.71 -3.71 -0.02 0.90 16 22 C -0.11 -1.96 9.68 -39.02 -0.38 -2.33 16 23 H 0.06 1.38 7.66 -51.93 -0.40 0.98 16 24 H 0.06 1.41 7.66 -51.93 -0.40 1.01 16 25 H 0.13 2.02 6.28 -52.48 -0.33 1.69 16 26 H 0.13 1.10 8.06 -52.49 -0.42 0.68 16 27 H 0.13 1.01 7.08 -52.48 -0.37 0.64 16 28 H 0.11 0.73 4.55 -51.93 -0.24 0.49 16 29 H 0.07 0.23 8.14 -51.93 -0.42 -0.19 16 30 H 0.08 0.41 8.14 -51.93 -0.42 -0.01 16 31 H 0.09 0.12 8.14 -51.93 -0.42 -0.30 16 32 H 0.08 -0.10 8.14 -51.93 -0.42 -0.52 16 33 H 0.08 -0.11 8.14 -51.93 -0.42 -0.53 16 34 H 0.13 0.97 7.74 -51.93 -0.40 0.57 16 35 H 0.14 -0.05 8.14 -51.93 -0.42 -0.47 16 36 H 0.14 -0.14 8.14 -51.93 -0.42 -0.56 16 37 H 0.33 4.74 8.90 45.56 0.41 5.15 16 38 H 0.33 4.99 8.90 45.56 0.41 5.40 16 39 H 0.07 0.38 8.14 -51.93 -0.42 -0.04 16 40 H 0.12 1.49 6.62 -51.93 -0.34 1.15 16 41 H 0.14 2.61 8.06 -52.49 -0.42 2.19 16 LS Contribution 347.07 15.07 5.23 5.23 Total: -1.00 -51.04 347.07 -6.29 -57.33 By element: Atomic # 1 Polarization: 23.21 SS G_CDS: -5.90 Total: 17.32 kcal Atomic # 6 Polarization: 19.72 SS G_CDS: -2.02 Total: 17.70 kcal Atomic # 7 Polarization: -5.73 SS G_CDS: -0.52 Total: -6.25 kcal Atomic # 8 Polarization: -88.24 SS G_CDS: -3.09 Total: -91.33 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -51.04 -6.29 -57.33 kcal The number of atoms in the molecule is 41 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. REAL300009850754.mol2 42 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 -26.944 kcal (2) G-P(sol) polarization free energy of solvation -51.041 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -77.986 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.293 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.335 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.279 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds