Wall clock time and date at job start Fri Jan 17 2020 00:09:09 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 1.21921 * 1 3 3 O 1.21920 * 120.00110 * 2 1 4 4 C 1.50704 * 119.99717 * 179.97438 * 2 1 3 5 5 C 1.53001 * 109.47040 * 270.00135 * 4 2 1 6 6 C 1.50697 * 109.46955 * 175.00041 * 5 4 2 7 7 C 1.38197 * 120.00891 * 100.00222 * 6 5 4 8 8 C 1.38263 * 120.01367 * 179.97438 * 7 6 5 9 9 C 1.38219 * 120.02052 * 0.04010 * 8 7 6 10 10 C 1.38242 * 120.00626 * 0.02562 * 9 8 7 11 11 C 1.38298 * 119.99456 * 359.67579 * 10 9 8 12 12 Br 1.89101 * 120.01421 * 180.29567 * 11 10 9 13 13 N 1.46902 * 109.47089 * 150.00259 * 4 2 1 14 14 H 1.00900 * 109.46913 * 175.00286 * 13 4 2 15 15 H 1.00901 * 109.47118 * 55.00123 * 13 4 2 16 16 C 1.46900 * 109.46933 * 294.99987 * 13 4 2 17 17 C 1.50694 * 109.47048 * 179.97438 * 16 13 4 18 18 C 1.37959 * 120.06305 * 260.00348 * 17 16 13 19 19 C 1.38392 * 120.12322 * 180.29735 * 18 17 16 20 20 C 1.38351 * 120.24299 * 359.44539 * 19 18 17 21 21 C 1.38000 * 120.12009 * 0.55025 * 20 19 18 22 22 C 1.39375 * 119.87762 * 359.72903 * 21 20 19 23 Xx 1.56999 * 120.11777 * 180.02562 * 22 21 20 24 23 O 1.42001 * 119.99335 * 179.97438 * 23 22 21 25 24 O 1.41992 * 120.00302 * 359.97438 * 23 22 21 26 25 H 1.08996 * 109.46921 * 29.99652 * 4 2 1 27 26 H 1.08999 * 109.47566 * 294.99829 * 5 4 2 28 27 H 1.09000 * 109.47424 * 55.00224 * 5 4 2 29 28 H 1.08007 * 119.98931 * 359.97438 * 7 6 5 30 29 H 1.08000 * 119.98944 * 180.02562 * 8 7 6 31 30 H 1.07996 * 119.99236 * 179.97438 * 9 8 7 32 31 H 1.08006 * 119.99959 * 179.97438 * 10 9 8 33 32 H 1.09006 * 109.47246 * 60.00113 * 16 13 4 34 33 H 1.08997 * 109.46865 * 300.00330 * 16 13 4 35 34 H 1.08002 * 119.93511 * 0.02562 * 18 17 16 36 35 H 1.07998 * 119.87865 * 179.69847 * 19 18 17 37 36 H 1.07997 * 119.94223 * 180.27588 * 20 19 18 38 37 H 1.08003 * 120.06313 * 179.70126 * 21 20 19 39 38 H 0.96707 * 113.99586 * 180.02562 * 24 23 22 40 39 H 0.96705 * 113.99835 * 180.02562 * 25 23 22 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 2.2276 -1.7462 1.4433 6 6 2.8712 -3.1088 1.4457 7 6 4.2370 -3.2278 1.6201 8 6 4.8276 -4.4779 1.6228 9 6 4.0525 -5.6093 1.4503 10 6 2.6864 -5.4912 1.2744 11 6 2.0944 -4.2413 1.2778 12 35 0.2247 -4.0796 1.0455 13 7 3.2563 -1.1299 -0.6919 14 1 3.7958 -1.9795 -0.6204 15 1 3.7668 -0.3704 -0.2669 16 6 3.0111 -0.8233 -2.1075 17 6 4.3278 -0.6429 -2.8178 18 6 4.8097 0.6253 -3.0685 19 6 6.0158 0.7925 -3.7262 20 6 6.7504 -0.3098 -4.1256 21 6 6.2779 -1.5829 -3.8800 22 6 5.0610 -1.7571 -3.2231 23 8 3.2786 -3.3774 -2.2703 24 8 5.2675 -4.3360 -3.3541 25 1 1.3835 -2.0650 -0.5128 26 1 2.8901 -1.0307 1.9304 27 1 1.2813 -1.7905 1.9824 28 1 4.8431 -2.3440 1.7543 29 1 5.8949 -4.5705 1.7596 30 1 4.5143 -6.5855 1.4521 31 1 2.0809 -6.3752 1.1392 32 1 2.4282 0.0946 -2.1849 33 1 2.4595 -1.6437 -2.5666 34 1 4.2425 1.4892 -2.7548 35 1 6.3870 1.7871 -3.9247 36 1 7.6931 -0.1736 -4.6346 37 1 6.8498 -2.4427 -4.1965 38 1 3.0281 -4.3025 -2.1411 39 1 4.8531 -5.1822 -3.1366 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) 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 REAL300018430248.mol2 40 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 00:09:09 Heat of formation + Delta-G solvation = 118.182971 kcal Electronic energy + Delta-G solvation = -27858.345047 eV Core-core repulsion = 23744.193729 eV Total energy + Delta-G solvation = -4114.151318 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 366.053 amu Computer time = 1.64 seconds Orbital eigenvalues (eV) -42.66419 -41.19207 -40.20774 -38.30681 -35.32573 -34.41107 -33.71031 -33.47012 -33.19925 -32.84677 -32.64392 -30.77728 -29.91287 -27.72186 -25.81321 -24.53428 -23.82402 -23.40192 -22.36861 -21.14227 -19.55467 -18.94270 -18.00477 -17.82529 -17.60799 -17.31135 -16.69091 -16.56994 -16.32490 -16.09129 -15.65610 -15.54207 -15.31065 -15.16765 -14.96002 -14.72826 -14.70822 -14.35829 -14.27796 -14.14065 -13.70926 -13.49286 -13.24596 -12.91043 -12.58593 -12.34398 -11.89806 -11.65826 -11.45759 -11.33181 -11.26832 -11.12648 -10.26421 -10.22244 -9.86655 -9.76183 -9.59270 -9.32044 -6.66233 -3.54025 -1.28300 -1.00809 -0.17364 -0.05723 0.57491 0.81173 1.42191 1.99077 2.28868 2.36184 2.66468 2.76586 2.90528 3.03601 3.06515 3.08831 3.15887 3.30929 3.41714 3.49883 3.67828 3.75204 3.84181 3.86575 3.99912 4.01479 4.08200 4.09333 4.15675 4.18456 4.26625 4.29108 4.37979 4.47640 4.48943 4.57091 4.80320 4.97025 5.04920 5.15668 5.52256 6.11118 6.36527 8.37846 8.66666 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.629 6.629 2 C 0.495 3.505 3 O -0.672 6.672 4 C -0.040 4.040 5 C -0.093 4.093 6 C -0.080 4.080 7 C -0.126 4.126 8 C -0.095 4.095 9 C -0.108 4.108 10 C -0.082 4.082 11 C -0.083 4.083 12 Br -0.027 7.027 13 N -0.476 5.476 14 H 0.415 0.585 15 H 0.417 0.583 16 C 0.048 3.952 17 C -0.128 4.128 18 C -0.052 4.052 19 C -0.105 4.105 20 C -0.052 4.052 21 C -0.112 4.112 22 C 0.316 3.684 23 O -0.696 6.696 24 O -0.618 6.618 25 H 0.135 0.865 26 H 0.097 0.903 27 H 0.123 0.877 28 H 0.129 0.871 29 H 0.132 0.868 30 H 0.134 0.866 31 H 0.136 0.864 32 H 0.149 0.851 33 H 0.162 0.838 34 H 0.181 0.819 35 H 0.167 0.833 36 H 0.173 0.827 37 H 0.179 0.821 38 H 0.341 0.659 39 H 0.345 0.655 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.987 -1.917 -5.035 15.926 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 -0.538 6.538 2 C 0.324 3.676 3 O -0.588 6.588 4 C -0.146 4.146 5 C -0.131 4.131 6 C -0.082 4.082 7 C -0.145 4.145 8 C -0.113 4.113 9 C -0.127 4.127 10 C -0.102 4.102 11 C -0.162 4.162 12 Br 0.059 6.941 13 N 0.030 4.970 14 H 0.250 0.750 15 H 0.249 0.751 16 C -0.074 4.074 17 C -0.129 4.129 18 C -0.070 4.070 19 C -0.122 4.122 20 C -0.070 4.070 21 C -0.129 4.129 22 C 0.304 3.696 23 O -0.528 6.528 24 O -0.447 6.447 25 H 0.153 0.847 26 H 0.115 0.885 27 H 0.141 0.859 28 H 0.147 0.853 29 H 0.149 0.851 30 H 0.152 0.848 31 H 0.154 0.846 32 H 0.166 0.834 33 H 0.179 0.821 34 H 0.198 0.802 35 H 0.184 0.816 36 H 0.190 0.810 37 H 0.196 0.804 38 H 0.179 0.821 39 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 14.188 -0.155 -5.509 15.220 hybrid contribution 0.260 -2.711 0.611 2.791 sum 14.448 -2.866 -4.898 15.522 Atomic orbital electron populations 1.90896 1.15873 1.87988 1.59023 1.17881 0.87014 0.84130 0.78528 1.90813 1.73245 1.31705 1.63013 1.25438 0.83149 1.11316 0.94718 1.20958 1.04963 0.92685 0.94482 1.19825 0.93682 0.94317 1.00420 1.21100 0.93206 0.98499 1.01705 1.21297 1.00516 0.92196 0.97334 1.21275 0.93207 0.99408 0.98785 1.21239 0.95385 0.96041 0.97535 1.21907 0.91921 0.95637 1.06776 1.96917 1.03175 1.98352 1.95671 1.44077 1.18750 1.19605 1.14601 0.75022 0.75077 1.22484 0.95534 1.10529 0.78856 1.20373 0.98516 0.88195 1.05828 1.21750 0.96150 0.93100 0.95962 1.21900 0.93593 1.01412 0.95336 1.21629 1.00926 0.87085 0.97315 1.21872 0.93555 0.99476 0.98044 1.29014 0.89190 0.50886 1.00545 1.93154 1.47837 1.24732 1.87044 1.93447 1.42721 1.24815 1.83669 0.84711 0.88502 0.85924 0.85271 0.85051 0.84801 0.84594 0.83351 0.82069 0.80186 0.81557 0.80950 0.80382 0.82089 0.81810 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 O -0.63 -9.22 18.00 -20.23 -0.36 -9.59 16 2 C 0.50 4.29 6.11 36.01 0.22 4.51 16 3 O -0.67 -6.82 16.47 -20.23 -0.33 -7.16 16 4 C -0.04 -0.04 2.26 -68.86 -0.16 -0.20 16 5 C -0.09 -0.02 4.41 -27.88 -0.12 -0.14 16 6 C -0.08 0.09 4.42 -104.59 -0.46 -0.37 16 7 C -0.13 0.40 8.80 -39.59 -0.35 0.05 16 8 C -0.10 0.29 10.05 -39.58 -0.40 -0.11 16 9 C -0.11 0.26 10.05 -39.59 -0.40 -0.14 16 10 C -0.08 0.09 9.79 -39.56 -0.39 -0.30 16 11 C -0.08 0.00 6.22 -39.52 -0.25 -0.25 16 12 Br -0.03 -0.06 30.91 -68.01 -2.10 -2.17 16 13 N -0.48 2.00 1.35 -109.22 -0.15 1.85 16 14 H 0.41 -2.19 5.32 -39.29 -0.21 -2.40 16 15 H 0.42 -2.56 7.98 -39.29 -0.31 -2.88 16 16 C 0.05 -0.19 4.36 -4.98 -0.02 -0.22 16 17 C -0.13 0.83 5.38 -104.29 -0.56 0.27 16 18 C -0.05 0.44 9.66 -39.63 -0.38 0.05 16 19 C -0.10 1.02 10.04 -39.48 -0.40 0.62 16 20 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 21 C -0.11 0.78 9.75 -39.25 -0.38 0.39 16 22 C 0.32 -1.56 9.76 -38.72 -0.38 -1.94 16 23 O -0.70 0.58 12.35 -57.73 -0.71 -0.14 16 24 O -0.62 -0.94 17.25 -57.73 -1.00 -1.94 16 25 H 0.14 0.28 7.01 -51.93 -0.36 -0.08 16 26 H 0.10 -0.14 8.00 -51.93 -0.42 -0.56 16 27 H 0.12 0.35 7.14 -51.93 -0.37 -0.02 16 28 H 0.13 -0.74 8.04 -52.48 -0.42 -1.16 16 29 H 0.13 -0.63 8.06 -52.49 -0.42 -1.05 16 30 H 0.13 -0.53 8.06 -52.49 -0.42 -0.95 16 31 H 0.14 -0.26 8.06 -52.48 -0.42 -0.68 16 32 H 0.15 -0.40 6.59 -51.93 -0.34 -0.74 16 33 H 0.16 -0.38 5.75 -51.93 -0.30 -0.67 16 34 H 0.18 -1.68 8.03 -52.49 -0.42 -2.10 16 35 H 0.17 -1.94 8.06 -52.49 -0.42 -2.37 16 36 H 0.17 -2.05 8.06 -52.49 -0.42 -2.47 16 37 H 0.18 -1.18 7.77 -52.48 -0.41 -1.59 16 38 H 0.34 -0.26 8.90 45.56 0.41 0.15 16 39 H 0.35 -0.11 8.90 45.56 0.41 0.30 16 LS Contribution 347.14 15.07 5.23 5.23 Total: 0.00 -21.75 347.14 -9.11 -30.87 By element: Atomic # 1 Polarization: -14.42 SS G_CDS: -4.87 Total: -19.29 kcal Atomic # 6 Polarization: 7.14 SS G_CDS: -4.82 Total: 2.32 kcal Atomic # 7 Polarization: 2.00 SS G_CDS: -0.15 Total: 1.85 kcal Atomic # 8 Polarization: -16.41 SS G_CDS: -2.41 Total: -18.82 kcal Atomic # 35 Polarization: -0.06 SS G_CDS: -2.10 Total: -2.17 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -21.75 -9.11 -30.87 kcal The number of atoms in the molecule is 39 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. REAL300018430248.mol2 40 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 149.049 kcal (2) G-P(sol) polarization free energy of solvation -21.755 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 127.294 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.111 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.866 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.183 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.64 seconds