Wall clock time and date at job start Fri Jan 17 2020 01:27:20 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 1.21918 * 1 3 3 O 1.21924 * 119.99728 * 2 1 4 4 C 1.50694 * 120.00127 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 150.00181 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 269.99673 * 4 2 1 19 18 C 1.38221 * 120.00000 * 279.72896 * 18 4 2 20 19 C 1.38260 * 120.02352 * 179.76512 * 19 18 4 21 20 C 1.38195 * 120.00712 * 0.50340 * 20 19 18 22 21 C 1.38343 * 119.99154 * 359.75040 * 21 20 19 23 22 Br 1.89106 * 120.00937 * 180.02562 * 22 21 20 24 23 C 1.38239 * 119.99367 * 99.99894 * 18 4 2 25 24 H 1.08995 * 109.47841 * 30.00129 * 4 2 1 26 25 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 27 26 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 28 27 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 29 28 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 30 29 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 31 30 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 32 31 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 33 32 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 34 33 H 1.08007 * 119.98381 * 0.02562 * 19 18 4 35 34 H 1.07998 * 119.99727 * 180.23024 * 20 19 18 36 35 H 1.08004 * 120.00314 * 179.76216 * 21 20 19 37 36 H 1.08004 * 120.00506 * 359.95748 * 24 18 4 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 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 7 3.2563 -1.1290 -0.6930 6 1 3.7960 -1.9787 -0.6222 7 1 3.7668 -0.3699 -0.2673 8 6 3.0111 -0.8213 -2.1083 9 6 4.3278 -0.6401 -2.8185 10 6 4.9519 -1.7287 -3.4018 11 6 6.1573 -1.5684 -4.0537 12 6 6.7466 -0.3072 -4.1236 13 8 8.7609 -1.2337 -5.4634 14 8 8.7162 1.1677 -4.9335 15 6 6.1164 0.7849 -3.5292 16 6 4.9088 0.6140 -2.8840 17 6 2.2239 -1.7407 1.4200 18 6 3.2655 -1.1854 2.1392 19 6 3.4935 -1.5812 3.4442 20 6 2.6864 -2.5398 4.0267 21 6 1.6469 -3.0997 3.3055 22 35 0.5417 -4.4111 4.1023 23 6 1.4161 -2.6997 2.0019 24 1 1.3838 -2.0645 -0.5147 25 1 2.4281 0.0966 -2.1848 26 1 2.4596 -1.6413 -2.5681 27 1 4.4942 -2.7054 -3.3474 28 1 6.6437 -2.4188 -4.5082 29 1 9.5995 -1.0195 -5.8944 30 1 9.5586 1.1845 -5.4081 31 1 6.5706 1.7635 -3.5768 32 1 4.4177 1.4601 -2.4263 33 1 3.8990 -0.4390 1.6829 34 1 4.3052 -1.1443 4.0069 35 1 2.8669 -2.8518 5.0448 36 1 0.6044 -3.1363 1.4387 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=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 REAL300018671843.mol2 37 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 01:27:20 Heat of formation + Delta-G solvation = 124.214457 kcal Electronic energy + Delta-G solvation = -23981.041562 eV Core-core repulsion = 20022.689408 eV Total energy + Delta-G solvation = -3958.352154 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 352.037 amu Computer time = 2.53 seconds Orbital eigenvalues (eV) -43.13195 -41.35155 -40.00682 -38.62229 -34.73093 -34.66862 -33.46137 -33.42190 -33.20584 -32.67848 -32.63228 -30.54516 -28.63605 -27.55001 -24.95686 -24.09990 -23.60347 -23.09347 -21.43377 -19.95259 -19.62237 -18.30586 -17.90831 -17.42711 -17.20599 -16.90738 -16.76768 -16.50616 -15.78946 -15.73521 -15.66876 -15.42050 -15.15054 -15.07789 -14.89946 -14.80394 -14.50732 -14.31764 -14.26872 -13.93220 -13.27424 -12.77474 -12.60384 -12.14615 -11.48974 -11.43813 -11.33643 -11.29144 -11.27020 -10.63960 -10.10213 -10.08039 -10.05273 -9.88303 -9.50992 -6.43159 -3.29968 -1.38192 -0.97615 -0.43238 -0.20545 0.31603 0.44853 1.32855 1.80315 2.01329 2.22554 2.34865 2.48381 2.55655 2.67045 2.81113 2.84302 2.91871 3.16105 3.36471 3.48578 3.53391 3.58886 3.61790 3.72644 3.77554 3.81048 3.86286 3.89706 4.00781 4.07338 4.23556 4.30685 4.40357 4.45983 4.75839 4.83235 4.91747 5.32416 6.32588 6.51289 8.09861 8.34386 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.625 6.625 2 C 0.497 3.503 3 O -0.661 6.661 4 C -0.006 4.006 5 N -0.485 5.485 6 H 0.413 0.587 7 H 0.429 0.571 8 C 0.047 3.953 9 C -0.144 4.144 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.653 6.653 14 O -0.646 6.646 15 C -0.106 4.106 16 C -0.045 4.045 17 C -0.101 4.101 18 C -0.103 4.103 19 C -0.102 4.102 20 C -0.078 4.078 21 C -0.085 4.085 22 Br -0.034 7.034 23 C -0.061 4.061 24 H 0.143 0.857 25 H 0.156 0.844 26 H 0.142 0.858 27 H 0.171 0.829 28 H 0.179 0.821 29 H 0.341 0.659 30 H 0.342 0.658 31 H 0.180 0.820 32 H 0.179 0.821 33 H 0.128 0.872 34 H 0.141 0.859 35 H 0.140 0.860 36 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.682 -7.487 -0.821 9.435 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 -0.533 6.533 2 C 0.326 3.674 3 O -0.576 6.576 4 C -0.112 4.112 5 N 0.023 4.977 6 H 0.243 0.757 7 H 0.264 0.736 8 C -0.075 4.075 9 C -0.145 4.145 10 C -0.073 4.073 11 C -0.127 4.127 12 C 0.316 3.684 13 O -0.482 6.482 14 O -0.475 6.475 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.102 4.102 18 C -0.122 4.122 19 C -0.121 4.121 20 C -0.098 4.098 21 C -0.165 4.165 22 Br 0.052 6.948 23 C -0.081 4.081 24 H 0.160 0.840 25 H 0.173 0.827 26 H 0.160 0.840 27 H 0.188 0.812 28 H 0.196 0.804 29 H 0.177 0.823 30 H 0.178 0.822 31 H 0.197 0.803 32 H 0.196 0.804 33 H 0.146 0.854 34 H 0.159 0.841 35 H 0.158 0.842 36 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 3.399 -7.739 0.035 8.453 hybrid contribution 2.694 0.229 -1.038 2.896 sum 6.094 -7.510 -1.002 9.723 Atomic orbital electron populations 1.90934 1.15723 1.87513 1.59157 1.17861 0.86995 0.83918 0.78672 1.90861 1.73054 1.30994 1.62686 1.24417 0.83027 1.12066 0.91662 1.44190 1.18356 1.19835 1.15368 0.75671 0.73619 1.22447 0.96469 1.10878 0.77702 1.20045 0.96608 0.94555 1.03260 1.21207 0.91001 1.00105 0.94940 1.21653 0.93765 0.97542 0.99698 1.28982 0.58626 0.92575 0.88266 1.93443 1.41769 1.32969 1.80043 1.93453 1.41793 1.32536 1.79710 1.21750 0.93090 1.01784 0.95752 1.21425 0.90765 0.98290 0.95794 1.19218 0.98231 0.98420 0.94348 1.21031 0.97498 0.98220 0.95434 1.21180 0.99771 0.96521 0.94599 1.21339 0.92990 0.95213 1.00269 1.21874 0.98620 0.99892 0.96116 1.96853 1.65481 1.50833 1.81651 1.20931 0.98337 0.95089 0.93764 0.83956 0.82652 0.83989 0.81205 0.80429 0.82263 0.82173 0.80275 0.80423 0.85373 0.84113 0.84186 0.83969 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 50. 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 -0.62 -7.25 18.00 -20.22 -0.36 -7.62 16 2 C 0.50 2.41 6.08 36.00 0.22 2.63 16 3 O -0.66 -4.65 16.46 -20.23 -0.33 -4.99 16 4 C -0.01 0.03 2.52 -70.02 -0.18 -0.15 16 5 N -0.49 5.68 1.27 -110.46 -0.14 5.54 16 6 H 0.41 -6.74 8.59 -39.29 -0.34 -7.07 16 7 H 0.43 -4.97 6.47 -39.29 -0.25 -5.23 16 8 C 0.05 -0.55 5.21 -4.98 -0.03 -0.58 16 9 C -0.14 1.65 5.36 -104.53 -0.56 1.09 16 10 C -0.05 0.62 9.68 -39.63 -0.38 0.24 16 11 C -0.11 0.78 9.75 -39.25 -0.38 0.39 16 12 C 0.33 -1.15 9.80 -38.72 -0.38 -1.53 16 13 O -0.65 -3.10 17.25 -57.73 -1.00 -4.09 16 14 O -0.65 -3.22 17.25 -57.73 -1.00 -4.21 16 15 C -0.11 0.65 9.75 -39.25 -0.38 0.27 16 16 C -0.04 0.42 9.68 -39.63 -0.38 0.03 16 17 C -0.10 0.34 4.83 -104.63 -0.51 -0.17 16 18 C -0.10 0.44 9.30 -39.58 -0.37 0.07 16 19 C -0.10 0.36 10.05 -39.59 -0.40 -0.04 16 20 C -0.08 0.17 9.79 -39.56 -0.39 -0.22 16 21 C -0.09 0.08 6.22 -39.52 -0.25 -0.16 16 22 Br -0.03 0.00 33.70 -68.01 -2.29 -2.29 16 23 C -0.06 0.10 9.41 -39.56 -0.37 -0.27 16 24 H 0.14 -0.98 7.95 -51.93 -0.41 -1.39 16 25 H 0.16 -1.29 6.67 -51.93 -0.35 -1.64 16 26 H 0.14 -2.02 8.05 -51.93 -0.42 -2.44 16 27 H 0.17 -2.53 8.06 -52.49 -0.42 -2.95 16 28 H 0.18 -1.15 7.77 -52.49 -0.41 -1.56 16 29 H 0.34 0.86 8.90 45.56 0.41 1.27 16 30 H 0.34 0.90 8.90 45.56 0.41 1.31 16 31 H 0.18 -0.93 7.77 -52.49 -0.41 -1.34 16 32 H 0.18 -1.83 8.06 -52.48 -0.42 -2.25 16 33 H 0.13 -0.89 6.73 -52.48 -0.35 -1.25 16 34 H 0.14 -0.77 8.06 -52.49 -0.42 -1.19 16 35 H 0.14 -0.45 8.06 -52.48 -0.42 -0.87 16 36 H 0.14 -0.31 8.04 -52.48 -0.42 -0.73 16 LS Contribution 339.47 15.07 5.12 5.12 Total: 0.00 -29.29 339.47 -8.98 -38.27 By element: Atomic # 1 Polarization: -23.09 SS G_CDS: -4.24 Total: -27.33 kcal Atomic # 6 Polarization: 6.33 SS G_CDS: -4.73 Total: 1.59 kcal Atomic # 7 Polarization: 5.68 SS G_CDS: -0.14 Total: 5.54 kcal Atomic # 8 Polarization: -18.22 SS G_CDS: -2.69 Total: -20.90 kcal Atomic # 35 Polarization: 0.00 SS G_CDS: -2.29 Total: -2.29 kcal Total LS contribution 5.12 Total: 5.12 kcal Total: -29.29 -8.98 -38.27 kcal The number of atoms in the molecule is 36 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. REAL300018671843.mol2 37 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 162.485 kcal (2) G-P(sol) polarization free energy of solvation -29.291 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 133.194 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.979 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.270 kcal (6) G-S(sol) free energy of system = (1) + (5) 124.214 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.54 seconds