Wall clock time and date at job start Thu Jan 16 2020 23:18:24 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 O 1.42896 * 1 3 3 C 1.35922 * 116.99933 * 2 1 4 4 C 1.38679 * 120.05682 * 0.02562 * 3 2 1 5 5 C 1.38187 * 119.94956 * 179.97438 * 4 3 2 6 6 C 1.38233 * 120.07730 * 0.02562 * 5 4 3 7 7 C 1.50698 * 119.94464 * 179.70132 * 6 5 4 8 8 N 1.46893 * 109.47101 * 140.00289 * 7 6 5 9 9 H 1.00895 * 109.47207 * 305.93962 * 8 7 6 10 10 H 1.00897 * 109.47149 * 65.94880 * 8 7 6 11 11 C 1.46905 * 109.47082 * 185.93965 * 8 7 6 12 12 C 1.50699 * 109.47401 * 174.64281 * 11 8 7 13 13 C 1.37952 * 120.05808 * 99.27718 * 12 11 8 14 14 C 1.38401 * 120.11914 * 179.72614 * 13 12 11 15 15 C 1.38348 * 120.24141 * 0.55305 * 14 13 12 16 16 C 1.37989 * 120.12495 * 359.72332 * 15 14 13 17 17 C 1.39369 * 119.87658 * 0.02562 * 16 15 14 18 Xx 1.57005 * 120.12152 * 180.02562 * 17 16 15 19 18 O 1.42001 * 119.99850 * 189.34024 * 18 17 16 20 19 O 1.41992 * 120.00114 * 9.33713 * 18 17 16 21 20 C 1.50706 * 109.47248 * 260.00517 * 7 6 5 22 21 O 1.21922 * 119.99863 * 79.26967 * 21 7 6 23 22 O 1.21926 * 119.99761 * 259.28018 * 21 7 6 24 23 C 1.38285 * 120.11558 * 359.97438 * 6 5 4 25 24 C 1.38196 * 120.04642 * 0.02562 * 24 6 5 26 25 Br 1.89103 * 120.03662 * 179.97438 * 25 24 6 27 26 H 1.08996 * 109.46805 * 180.02562 * 1 2 3 28 27 H 1.09003 * 109.47053 * 299.99404 * 1 2 3 29 28 H 1.08994 * 109.47382 * 59.99856 * 1 2 3 30 29 H 1.08000 * 120.02343 * 0.02562 * 4 3 2 31 30 H 1.08008 * 119.95845 * 180.02562 * 5 4 3 32 31 H 1.09002 * 109.46716 * 20.00085 * 7 6 5 33 32 H 1.08996 * 109.47499 * 294.64693 * 11 8 7 34 33 H 1.09008 * 109.46869 * 54.64815 * 11 8 7 35 34 H 1.08000 * 119.94185 * 0.02562 * 13 12 11 36 35 H 1.08002 * 119.87404 * 180.28285 * 14 13 12 37 36 H 1.08000 * 119.93685 * 179.74794 * 15 14 13 38 37 H 1.08004 * 120.06346 * 179.97438 * 16 15 14 39 38 H 0.96698 * 113.99970 * 185.03658 * 19 18 17 40 39 H 0.96698 * 114.00456 * 179.97438 * 20 18 17 41 40 H 1.08001 * 119.98004 * 179.97438 * 24 6 5 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 8 1.4290 0.0000 0.0000 3 6 2.0460 1.2111 0.0000 4 6 1.2919 2.3749 0.0005 5 6 1.9215 3.6050 0.0011 6 6 3.3020 3.6766 0.0005 7 6 3.9855 5.0196 -0.0057 8 7 5.1533 4.9788 0.8845 9 1 4.8679 4.6635 1.7994 10 1 5.8406 4.3429 0.5087 11 6 5.7360 6.3232 0.9897 12 6 6.8514 6.3095 2.0030 13 6 8.1634 6.2234 1.5853 14 6 9.1890 6.2164 2.5146 15 6 8.9045 6.2840 3.8668 16 6 7.5956 6.3646 4.2960 17 6 6.5590 6.3773 3.3644 18 8 4.0089 6.2834 2.9184 19 8 4.7775 6.7387 5.2099 20 6 4.4330 5.3491 -1.4066 21 8 3.6294 5.7744 -2.2190 22 8 5.5985 5.1903 -1.7275 23 6 4.0569 2.5180 0.0000 24 6 3.4323 1.2852 -0.0005 25 35 4.4649 -0.2990 -0.0020 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8901 28 1 -0.3634 0.5138 -0.8899 29 1 0.2133 2.3199 0.0014 30 1 1.3343 4.5115 0.0019 31 1 3.2897 5.7830 0.3425 32 1 6.1303 6.6253 0.0195 33 1 4.9673 7.0288 1.3051 34 1 8.3908 6.1664 0.5311 35 1 10.2149 6.1535 2.1830 36 1 9.7085 6.2740 4.5879 37 1 7.3746 6.4168 5.3519 38 1 3.1291 6.4341 3.2902 39 1 3.8324 6.7768 5.4109 40 1 5.1353 2.5765 -0.0008 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300018073860.mol2 41 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 23:18:24 Heat of formation + Delta-G solvation = 92.155821 kcal Electronic energy + Delta-G solvation = -29290.516323 eV Core-core repulsion = 24856.554191 eV Total energy + Delta-G solvation = -4433.962132 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 382.052 amu Computer time = 0.17 seconds Orbital eigenvalues (eV) -42.75988 -41.47092 -40.76494 -38.51725 -38.34749 -34.47886 -34.47431 -33.56095 -33.50840 -32.87413 -32.74416 -31.94187 -30.50297 -29.09211 -27.99188 -26.97404 -24.58978 -23.89364 -23.49777 -22.81954 -21.08198 -19.58866 -19.54353 -19.00073 -18.06096 -17.78139 -17.39007 -17.13162 -16.91653 -16.58855 -16.43212 -16.07577 -15.74945 -15.61947 -15.36438 -15.31885 -15.05586 -14.94318 -14.74712 -14.65996 -14.36816 -14.16474 -13.94617 -13.78092 -13.34410 -13.09945 -12.94360 -12.31736 -12.10667 -11.92384 -11.72463 -11.41562 -11.34860 -11.29766 -11.20167 -10.33312 -10.12025 -9.85169 -9.72460 -9.63736 -9.03949 -6.72093 -3.57186 -1.31382 -1.03880 -0.11409 -0.07395 0.60054 0.82620 1.39703 1.94760 2.03761 2.27256 2.32971 2.64377 2.76459 2.82577 2.98940 3.03070 3.04152 3.22734 3.33007 3.47657 3.64465 3.67573 3.80532 3.81481 3.91118 3.99977 4.04921 4.08604 4.11541 4.12212 4.16472 4.21587 4.26221 4.32818 4.44793 4.47689 4.49053 4.66331 4.94616 5.13340 5.31028 6.06193 6.07539 6.37435 8.33242 8.60425 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.022 3.978 2 O -0.300 6.300 3 C 0.166 3.834 4 C -0.196 4.196 5 C -0.027 4.027 6 C -0.130 4.130 7 C 0.009 3.991 8 N -0.473 5.473 9 H 0.419 0.581 10 H 0.416 0.584 11 C 0.049 3.951 12 C -0.128 4.128 13 C -0.051 4.051 14 C -0.104 4.104 15 C -0.051 4.051 16 C -0.112 4.112 17 C 0.321 3.679 18 O -0.720 6.720 19 O -0.609 6.609 20 C 0.499 3.501 21 O -0.629 6.629 22 O -0.669 6.669 23 C -0.054 4.054 24 C -0.121 4.121 25 Br -0.026 7.026 26 H 0.107 0.893 27 H 0.060 0.940 28 H 0.062 0.938 29 H 0.145 0.855 30 H 0.142 0.858 31 H 0.141 0.859 32 H 0.153 0.847 33 H 0.158 0.842 34 H 0.182 0.818 35 H 0.168 0.832 36 H 0.174 0.826 37 H 0.180 0.820 38 H 0.343 0.657 39 H 0.348 0.652 40 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.711 0.027 11.863 13.630 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 -0.072 4.072 2 O -0.212 6.212 3 C 0.118 3.882 4 C -0.215 4.215 5 C -0.046 4.046 6 C -0.132 4.132 7 C -0.097 4.097 8 N 0.032 4.968 9 H 0.254 0.746 10 H 0.249 0.751 11 C -0.073 4.073 12 C -0.129 4.129 13 C -0.069 4.069 14 C -0.122 4.122 15 C -0.068 4.068 16 C -0.129 4.129 17 C 0.310 3.690 18 O -0.552 6.552 19 O -0.439 6.439 20 C 0.328 3.672 21 O -0.538 6.538 22 O -0.585 6.585 23 C -0.074 4.074 24 C -0.201 4.201 25 Br 0.059 6.941 26 H 0.126 0.874 27 H 0.079 0.921 28 H 0.080 0.920 29 H 0.163 0.837 30 H 0.159 0.841 31 H 0.159 0.841 32 H 0.171 0.829 33 H 0.176 0.824 34 H 0.199 0.801 35 H 0.185 0.815 36 H 0.191 0.809 37 H 0.197 0.803 38 H 0.181 0.819 39 H 0.185 0.815 40 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 8.503 -0.542 10.852 13.797 hybrid contribution -2.660 0.320 1.257 2.960 sum 5.843 -0.221 12.109 13.447 Atomic orbital electron populations 1.23227 0.77262 1.04903 1.01857 1.86214 1.22175 1.25447 1.87350 1.18698 0.90733 0.85443 0.93353 1.21291 1.00854 0.91277 1.08085 1.20890 0.93013 0.98110 0.92601 1.19135 0.94393 0.91743 1.07934 1.24063 0.87288 0.98635 0.99736 1.44072 1.17773 1.16031 1.18898 0.74599 0.75086 1.22492 0.97410 0.85173 1.02193 1.20383 0.95286 1.07694 0.89547 1.21744 0.86609 0.95564 1.02972 1.21918 1.01820 0.96050 0.92395 1.21633 0.92082 0.95926 0.97196 1.21891 0.87059 1.00026 1.03963 1.29010 0.48956 1.03686 0.87397 1.93116 1.27194 1.95945 1.38907 1.93440 1.24591 1.97456 1.28393 1.17888 0.86956 0.78984 0.83330 1.90889 1.59083 1.53881 1.49941 1.90803 1.22496 1.65392 1.79805 1.20612 0.99702 0.89889 0.97225 1.20894 0.91520 0.93326 1.14340 1.96773 1.68655 1.30908 1.97734 0.87436 0.92125 0.91963 0.83729 0.84069 0.84124 0.82883 0.82410 0.80107 0.81495 0.80876 0.80318 0.81864 0.81480 0.84809 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 0.02 -0.04 9.81 101.05 0.99 0.95 16 2 O -0.30 -0.56 9.83 -19.49 -0.19 -0.76 16 3 C 0.17 0.35 6.68 -39.20 -0.26 0.09 16 4 C -0.20 -0.14 9.04 -39.44 -0.36 -0.50 16 5 C -0.03 -0.03 9.66 -39.60 -0.38 -0.41 16 6 C -0.13 -0.14 4.82 -104.61 -0.50 -0.64 16 7 C 0.01 0.00 2.45 -70.02 -0.17 -0.17 16 8 N -0.47 2.26 1.00 -110.46 -0.11 2.15 16 9 H 0.42 -2.61 6.62 -39.29 -0.26 -2.88 16 10 H 0.42 -2.51 6.56 -39.29 -0.26 -2.76 16 11 C 0.05 -0.25 4.24 -4.97 -0.02 -0.27 16 12 C -0.13 0.91 5.38 -104.29 -0.56 0.35 16 13 C -0.05 0.46 9.66 -39.63 -0.38 0.08 16 14 C -0.10 1.05 10.04 -39.48 -0.40 0.66 16 15 C -0.05 0.49 10.03 -39.63 -0.40 0.10 16 16 C -0.11 0.81 9.76 -39.25 -0.38 0.43 16 17 C 0.32 -1.73 9.69 -38.72 -0.38 -2.11 16 18 O -0.72 1.22 12.18 -57.73 -0.70 0.52 16 19 O -0.61 -0.91 17.29 -57.73 -1.00 -1.91 16 20 C 0.50 4.28 6.52 36.01 0.23 4.52 16 21 O -0.63 -9.27 18.00 -20.23 -0.36 -9.63 16 22 O -0.67 -6.59 15.77 -20.23 -0.32 -6.91 16 23 C -0.05 -0.04 9.04 -39.58 -0.36 -0.40 16 24 C -0.12 -0.27 6.24 -39.38 -0.25 -0.52 16 25 Br -0.03 -0.06 33.16 -68.01 -2.26 -2.31 16 26 H 0.11 -0.34 8.14 -51.93 -0.42 -0.76 16 27 H 0.06 -0.18 7.66 -51.93 -0.40 -0.58 16 28 H 0.06 -0.14 7.66 -51.93 -0.40 -0.54 16 29 H 0.15 -0.23 6.30 -52.49 -0.33 -0.56 16 30 H 0.14 -0.05 8.03 -52.48 -0.42 -0.47 16 31 H 0.14 -0.02 7.86 -51.93 -0.41 -0.43 16 32 H 0.15 -0.56 6.44 -51.93 -0.33 -0.89 16 33 H 0.16 -0.59 6.00 -51.92 -0.31 -0.90 16 34 H 0.18 -1.83 8.04 -52.49 -0.42 -2.25 16 35 H 0.17 -2.01 8.06 -52.49 -0.42 -2.43 16 36 H 0.17 -2.09 8.06 -52.49 -0.42 -2.52 16 37 H 0.18 -1.24 7.81 -52.48 -0.41 -1.65 16 38 H 0.34 -0.71 8.91 45.56 0.41 -0.30 16 39 H 0.35 -0.22 8.91 45.56 0.41 0.18 16 40 H 0.13 -0.21 6.76 -52.49 -0.35 -0.57 16 LS Contribution 358.11 15.07 5.40 5.40 Total: 0.00 -23.71 358.11 -7.88 -31.59 By element: Atomic # 1 Polarization: -15.54 SS G_CDS: -4.76 Total: -20.30 kcal Atomic # 6 Polarization: 5.74 SS G_CDS: -3.57 Total: 2.17 kcal Atomic # 7 Polarization: 2.26 SS G_CDS: -0.11 Total: 2.15 kcal Atomic # 8 Polarization: -16.11 SS G_CDS: -2.58 Total: -18.69 kcal Atomic # 35 Polarization: -0.06 SS G_CDS: -2.26 Total: -2.31 kcal Total LS contribution 5.40 Total: 5.40 kcal Total: -23.71 -7.88 -31.59 kcal The number of atoms in the molecule is 40 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. REAL300018073860.mol2 41 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 123.748 kcal (2) G-P(sol) polarization free energy of solvation -23.713 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.035 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.879 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.592 kcal (6) G-S(sol) free energy of system = (1) + (5) 92.156 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.17 seconds