Wall clock time and date at job start Thu Jan 16 2020 23:09:48 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 1.22299 * 1 3 3 O 1.22289 * 119.99538 * 2 1 4 4 C 1.47540 * 119.99884 * 180.02562 * 2 1 3 5 5 C 1.39699 * 120.15097 * 180.02562 * 4 2 1 6 6 C 1.37944 * 119.85742 * 179.71980 * 5 4 2 7 7 C 1.38351 * 120.17150 * 0.51304 * 6 5 4 8 8 C 1.50694 * 119.84518 * 179.76082 * 7 6 5 9 9 N 1.46899 * 109.47583 * 259.72475 * 8 7 6 10 10 C 1.46892 * 111.00490 * 180.02562 * 9 8 7 11 11 C 1.50698 * 109.47361 * 180.02562 * 10 9 8 12 12 C 1.37951 * 120.06160 * 259.99956 * 11 10 9 13 13 C 1.38392 * 120.12089 * 179.97438 * 12 11 10 14 14 C 1.38343 * 120.24534 * 359.97438 * 13 12 11 15 15 C 1.37999 * 120.12369 * 359.97438 * 14 13 12 16 16 C 1.39364 * 119.87237 * 0.30653 * 15 14 13 17 Xx 1.57007 * 120.11986 * 179.71825 * 16 15 14 18 17 O 1.42000 * 119.99633 * 359.97438 * 17 16 15 19 18 O 1.41998 * 119.99872 * 179.97438 * 17 16 15 20 19 C 1.38493 * 120.30965 * 359.48604 * 7 6 5 21 20 Br 1.89096 * 119.93171 * 180.27705 * 20 7 6 22 21 C 1.37992 * 120.13501 * 0.25656 * 20 7 6 23 22 H 1.08000 * 120.07335 * 359.97438 * 5 4 2 24 23 H 1.08000 * 119.91709 * 180.27301 * 6 5 4 25 24 H 1.09003 * 109.46674 * 139.72195 * 8 7 6 26 25 H 1.09003 * 109.47059 * 19.72866 * 8 7 6 27 26 H 1.00908 * 110.99687 * 303.95929 * 9 8 7 28 27 H 1.09000 * 109.46952 * 59.99861 * 10 9 8 29 28 H 1.09004 * 109.47140 * 300.00039 * 10 9 8 30 29 H 1.08005 * 119.94143 * 0.02562 * 12 11 10 31 30 H 1.07998 * 119.87706 * 180.02562 * 13 12 11 32 31 H 1.07999 * 119.93927 * 180.02562 * 14 13 12 33 32 H 1.08002 * 120.06049 * 180.02562 * 15 14 13 34 33 H 0.96705 * 113.99766 * 180.02562 * 18 17 16 35 34 H 0.96703 * 113.99809 * 179.97438 * 19 17 16 36 35 H 1.08001 * 120.08576 * 179.97438 * 22 20 7 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 1.2230 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2778 -0.0006 5 6 3.3577 -1.2815 0.0000 6 6 4.0412 -2.4796 0.0053 7 6 3.3469 -3.6763 -0.0006 8 6 4.1012 -4.9809 -0.0002 9 7 4.1386 -5.5254 -1.3641 10 6 4.8671 -6.8004 -1.4022 11 6 4.8851 -7.3267 -2.8141 12 6 3.9986 -8.3125 -3.1954 13 6 4.0136 -8.7964 -4.4919 14 6 4.9163 -8.2948 -5.4125 15 6 5.8069 -7.3078 -5.0422 16 6 5.8001 -6.8210 -3.7364 17 8 7.7428 -5.1862 -4.2499 18 8 6.8056 -5.2083 -1.9760 19 6 1.9620 -3.6808 -0.0012 20 35 1.0239 -5.3227 -0.0014 21 6 1.2653 -2.4897 -0.0012 22 1 3.9013 -0.3483 0.0004 23 1 5.1212 -2.4836 0.0102 24 1 3.6012 -5.6893 0.6603 25 1 5.1189 -4.8121 0.3517 26 1 3.2069 -5.6303 -1.7372 27 1 4.3721 -7.5213 -0.7515 28 1 5.8902 -6.6446 -1.0598 29 1 3.2909 -8.7068 -2.4811 30 1 3.3176 -9.5679 -4.7863 31 1 4.9234 -8.6757 -6.4231 32 1 6.5109 -6.9167 -5.7619 33 1 8.3264 -4.5024 -3.8934 34 1 7.4662 -4.5228 -1.8064 35 1 0.1853 -2.4942 -0.0021 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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=-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 REAL300018054989.mol2 36 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 23:09:48 Heat of formation + Delta-G solvation = 48.436828 kcal Electronic energy + Delta-G solvation = -23809.308781 eV Core-core repulsion = 19861.326401 eV Total energy + Delta-G solvation = -3947.982379 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.029 amu Computer time = 1.20 seconds Orbital eigenvalues (eV) -40.18594 -39.00267 -36.97542 -35.88379 -32.78801 -32.43468 -31.97900 -31.66742 -31.38059 -31.26303 -30.27253 -28.75682 -26.50599 -24.21224 -23.11646 -21.93912 -21.65119 -21.25989 -18.40318 -17.28669 -16.54010 -15.98156 -15.39903 -15.37053 -15.17230 -14.82745 -14.60473 -14.20797 -13.99312 -13.74379 -13.58695 -13.38793 -13.19989 -12.95142 -12.90541 -12.73862 -12.28777 -12.17006 -11.84259 -11.77423 -11.06277 -10.44337 -10.39826 -10.15019 -9.99652 -9.96323 -9.84677 -9.77914 -8.73624 -8.41283 -8.21811 -7.97904 -7.73958 -7.60027 -7.37651 -5.08961 -1.97241 0.23580 0.30616 1.60849 1.88756 1.93943 2.69970 3.67051 3.85124 4.03064 4.16069 4.27177 4.31546 4.52948 4.64753 4.96542 5.02851 5.08897 5.21805 5.35821 5.42835 5.48205 5.49627 5.67615 5.73544 5.80583 5.91344 6.01285 6.09583 6.12588 6.35994 6.57349 6.81762 6.86409 7.02439 7.30752 7.34329 7.51991 7.56809 7.80934 10.38325 10.79967 Molecular weight = 351.03amu Principal moments of inertia in cm(-1) A = 0.012312 B = 0.003949 C = 0.003335 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2273.649100 B = 7087.858452 C = 8394.846522 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.521 3.479 3 O -0.682 6.682 4 C -0.125 4.125 5 C -0.070 4.070 6 C -0.108 4.108 7 C -0.068 4.068 8 C 0.106 3.894 9 N -0.656 5.656 10 C 0.100 3.900 11 C -0.073 4.073 12 C -0.081 4.081 13 C -0.112 4.112 14 C -0.080 4.080 15 C -0.113 4.113 16 C 0.330 3.670 17 O -0.709 6.709 18 O -0.585 6.585 19 C -0.099 4.099 20 Br -0.079 7.079 21 C -0.056 4.056 22 H 0.134 0.866 23 H 0.125 0.875 24 H 0.043 0.957 25 H 0.084 0.916 26 H 0.339 0.661 27 H 0.045 0.955 28 H 0.118 0.882 29 H 0.160 0.840 30 H 0.153 0.847 31 H 0.161 0.839 32 H 0.170 0.830 33 H 0.325 0.675 34 H 0.328 0.672 35 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.925 -27.880 -6.456 29.443 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 -0.599 6.599 2 C 0.356 3.644 3 O -0.598 6.598 4 C -0.129 4.129 5 C -0.088 4.088 6 C -0.128 4.128 7 C -0.070 4.070 8 C -0.022 4.022 9 N -0.288 5.288 10 C -0.028 4.028 11 C -0.074 4.074 12 C -0.100 4.100 13 C -0.129 4.129 14 C -0.098 4.098 15 C -0.130 4.130 16 C 0.318 3.682 17 O -0.536 6.536 18 O -0.415 6.415 19 C -0.178 4.178 20 Br 0.006 6.994 21 C -0.076 4.076 22 H 0.151 0.849 23 H 0.143 0.857 24 H 0.061 0.939 25 H 0.102 0.898 26 H 0.158 0.842 27 H 0.063 0.937 28 H 0.135 0.865 29 H 0.177 0.823 30 H 0.170 0.830 31 H 0.179 0.821 32 H 0.187 0.813 33 H 0.159 0.841 34 H 0.164 0.836 35 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 5.969 -28.798 -7.027 30.237 hybrid contribution 1.152 1.089 0.877 1.812 sum 7.121 -27.709 -6.150 29.263 Atomic orbital electron populations 1.90729 1.17213 1.90210 1.61786 1.16644 0.85989 0.84591 0.77145 1.90729 1.73951 1.33352 1.61797 1.22944 0.94808 0.99037 0.96116 1.21636 0.94347 0.97955 0.94896 1.20918 0.99489 0.91189 1.01166 1.19453 0.91007 0.95298 1.01270 1.20821 0.99983 0.92345 0.89071 1.60369 1.21619 1.25139 1.21698 1.21005 1.02466 0.90367 0.88968 1.20513 0.92417 0.95670 0.98764 1.21355 0.96511 0.94580 0.97520 1.21636 0.98602 0.99952 0.92731 1.21267 0.93321 0.93938 1.01257 1.21699 1.00860 0.96266 0.94199 1.28460 0.77575 0.72535 0.89659 1.93498 1.58738 1.60455 1.40890 1.93544 1.57367 1.60444 1.30107 1.21539 0.93602 0.90590 1.12053 1.96486 1.76305 1.28596 1.97989 1.21385 1.00802 0.89790 0.95607 0.84860 0.85679 0.93870 0.89787 0.84186 0.93674 0.86484 0.82268 0.82961 0.82124 0.81302 0.84051 0.83560 0.84606 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.68 -24.55 17.25 -20.54 -0.35 -24.91 16 2 C 0.52 17.48 8.01 34.52 0.28 17.75 16 3 O -0.68 -24.51 17.24 -20.53 -0.35 -24.86 16 4 C -0.13 -3.36 5.87 -105.00 -0.62 -3.98 16 5 C -0.07 -1.62 9.60 -39.14 -0.38 -1.99 16 6 C -0.11 -2.06 9.65 -39.65 -0.38 -2.45 16 7 C -0.07 -1.21 5.40 -104.49 -0.56 -1.77 16 8 C 0.11 1.50 5.19 -4.98 -0.03 1.47 16 9 N -0.66 -8.75 5.73 -116.35 -0.67 -9.42 16 10 C 0.10 1.04 4.85 -4.98 -0.02 1.02 16 11 C -0.07 -0.65 5.42 -104.29 -0.57 -1.21 16 12 C -0.08 -0.42 9.66 -39.63 -0.38 -0.80 16 13 C -0.11 -0.38 10.04 -39.49 -0.40 -0.77 16 14 C -0.08 -0.32 10.03 -39.63 -0.40 -0.72 16 15 C -0.11 -0.88 9.75 -39.25 -0.38 -1.26 16 16 C 0.33 3.68 9.76 -38.73 -0.38 3.31 16 17 O -0.71 -12.90 17.25 -57.73 -1.00 -13.89 16 18 O -0.58 -9.35 13.36 -57.73 -0.77 -10.12 16 19 C -0.10 -1.88 6.20 -39.58 -0.25 -2.13 16 20 Br -0.08 -1.16 30.98 -68.01 -2.11 -3.27 16 21 C -0.06 -1.31 9.33 -39.12 -0.37 -1.67 16 22 H 0.13 3.10 7.65 -52.49 -0.40 2.70 16 23 H 0.13 2.05 8.03 -52.49 -0.42 1.63 16 24 H 0.04 0.56 7.13 -51.93 -0.37 0.19 16 25 H 0.08 1.16 7.99 -51.93 -0.41 0.75 16 26 H 0.34 4.51 7.65 -39.29 -0.30 4.21 16 27 H 0.05 0.37 8.00 -51.93 -0.42 -0.05 16 28 H 0.12 1.44 5.75 -51.93 -0.30 1.15 16 29 H 0.16 0.47 8.04 -52.48 -0.42 0.05 16 30 H 0.15 0.06 8.06 -52.49 -0.42 -0.36 16 31 H 0.16 0.13 8.06 -52.49 -0.42 -0.29 16 32 H 0.17 1.36 7.77 -52.49 -0.41 0.95 16 33 H 0.33 5.20 8.90 45.56 0.41 5.61 16 34 H 0.33 4.73 8.90 45.56 0.41 5.14 16 35 H 0.14 3.27 7.65 -52.49 -0.40 2.87 16 LS Contribution 330.16 15.07 4.98 4.98 Total: -1.00 -43.17 330.16 -8.99 -52.16 By element: Atomic # 1 Polarization: 28.43 SS G_CDS: -3.89 Total: 24.54 kcal Atomic # 6 Polarization: 9.62 SS G_CDS: -4.83 Total: 4.79 kcal Atomic # 7 Polarization: -8.75 SS G_CDS: -0.67 Total: -9.42 kcal Atomic # 8 Polarization: -71.31 SS G_CDS: -2.48 Total: -73.78 kcal Atomic # 35 Polarization: -1.16 SS G_CDS: -2.11 Total: -3.27 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -43.17 -8.99 -52.16 kcal The number of atoms in the molecule is 35 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. REAL300018054989.mol2 36 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 100.597 kcal (2) G-P(sol) polarization free energy of solvation -43.172 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 57.425 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.989 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.160 kcal (6) G-S(sol) free energy of system = (1) + (5) 48.437 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.20 seconds