Wall clock time and date at job start Mon Jan 13 2020 22:54:44 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 1.21918 * 1 3 3 O 1.21918 * 120.00454 * 2 1 4 4 C 1.50702 * 120.00014 * 180.02562 * 2 1 3 5 5 N 1.46505 * 109.46975 * 359.97438 * 4 2 1 6 6 C 1.35469 * 119.46786 * 269.98003 * 5 4 2 7 7 C 1.35827 * 121.21497 * 179.97438 * 6 5 4 8 8 Br 1.89098 * 119.94187 * 179.97438 * 7 6 5 9 9 C 1.39529 * 120.11135 * 359.72380 * 7 6 5 10 10 C 1.39341 * 118.95759 * 0.56574 * 9 7 6 11 11 C 1.47082 * 120.57774 * 179.71338 * 10 9 7 12 12 O 1.21644 * 120.00549 * 5.89372 * 11 10 9 13 13 N 1.34778 * 119.99623 * 185.89294 * 11 10 9 14 14 C 1.46505 * 119.99901 * 174.92635 * 13 11 10 15 15 H 1.08999 * 115.54697 * 9.41722 * 14 13 11 16 16 C 1.52999 * 117.50023 * 223.74790 * 14 13 11 17 17 C 1.52997 * 117.49932 * 155.08822 * 14 13 11 18 18 H 1.08996 * 117.49870 * 0.02562 * 17 14 13 19 Xx 1.57004 * 117.50128 * 215.00491 * 17 14 13 20 19 O 1.41995 * 120.00432 * 149.99720 * 19 17 14 21 20 O 1.42001 * 119.99596 * 329.99868 * 19 17 14 22 21 C 1.34649 * 119.46692 * 90.00023 * 5 4 2 23 22 O 1.21890 * 120.09675 * 0.02562 * 22 5 4 24 23 H 1.09001 * 109.47415 * 239.99575 * 4 2 1 25 24 H 1.08995 * 109.47637 * 119.99246 * 4 2 1 26 25 H 1.07996 * 119.39091 * 0.02562 * 6 5 4 27 26 H 1.07999 * 120.52109 * 180.30630 * 9 7 6 28 27 H 0.97001 * 120.00651 * 354.92818 * 13 11 10 29 28 H 1.09000 * 117.49524 * 359.97438 * 16 14 13 30 29 H 1.08998 * 117.50136 * 144.97345 * 16 14 13 31 30 H 0.96695 * 114.00396 * 179.97438 * 20 19 17 32 31 H 0.96693 * 113.99853 * 179.97438 * 21 19 17 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0206 -2.4186 -0.0005 6 6 0.5883 -2.9257 1.1790 7 6 -0.2943 -3.9573 1.2205 8 35 -0.8732 -4.6376 2.8872 9 6 -0.7785 -4.5124 0.0355 10 6 -0.3330 -3.9995 -1.1811 11 6 -0.8153 -4.5619 -2.4517 12 8 -1.6887 -5.4086 -2.4496 13 7 -0.2893 -4.1392 -3.6184 14 6 -0.6887 -4.7767 -4.8756 15 1 -1.5266 -5.4703 -4.8055 16 6 0.4146 -5.1012 -5.8847 17 6 -0.5593 -3.9523 -6.1579 18 1 -0.1767 -2.9358 -6.0663 19 8 -1.9953 -3.1019 -8.1393 20 8 -2.2726 -5.4354 -7.4132 21 6 0.5897 -2.9218 -1.1727 22 8 0.9910 -2.4526 -2.2237 23 1 2.5994 -1.3633 0.8893 24 1 2.5993 -1.3626 -0.8906 25 1 0.9516 -2.5013 2.1033 26 1 -1.4842 -5.3295 0.0608 27 1 0.3536 -3.4128 -3.6258 28 1 1.4375 -4.8400 -5.6134 29 1 0.3028 -6.0085 -6.4783 30 1 -2.6705 -3.3313 -8.7923 31 1 -2.9256 -5.4728 -8.1253 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300009850881.mol2 32 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 22:54:44 Heat of formation + Delta-G solvation = -22.250576 kcal Electronic energy + Delta-G solvation = -23962.777803 eV Core-core repulsion = 19720.929793 eV Total energy + Delta-G solvation = -4241.848010 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 346.008 amu Computer time = 2.81 seconds Orbital eigenvalues (eV) -41.67617 -39.93504 -37.81247 -37.46235 -37.16323 -34.49479 -33.03794 -32.70389 -31.72097 -31.59876 -31.03746 -29.23019 -27.71322 -25.54875 -22.89584 -22.85741 -22.11245 -21.24505 -18.94124 -18.27901 -17.66225 -17.19709 -16.61710 -16.10680 -15.69738 -15.04769 -14.88012 -14.61114 -14.51865 -14.01548 -13.94178 -13.87310 -13.62959 -13.38280 -13.08564 -12.93555 -12.71414 -12.43661 -12.30505 -11.85720 -11.46126 -10.99508 -10.57405 -10.37372 -10.11226 -10.02784 -9.76397 -9.67614 -9.61111 -8.57053 -8.27526 -8.15750 -8.02514 -7.52445 -4.99296 -1.58923 0.27556 1.31805 1.48283 2.31680 2.46472 2.72390 2.79420 3.22449 3.47251 3.67669 4.08933 4.30099 4.37958 4.61688 4.64674 4.68659 4.83885 5.01160 5.16794 5.28626 5.54138 5.65304 5.72896 5.82973 5.90902 6.05382 6.18124 6.87181 7.12380 7.77797 7.80893 7.97889 7.99508 9.99985 10.32878 Molecular weight = 346.01amu Principal moments of inertia in cm(-1) A = 0.011350 B = 0.003938 C = 0.003092 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2466.353099 B = 7108.480321 C = 9052.768422 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.489 3.511 3 O -0.676 6.676 4 C 0.005 3.995 5 N -0.437 5.437 6 C 0.243 3.757 7 C -0.240 4.240 8 Br -0.021 7.021 9 C 0.097 3.903 10 C -0.292 4.292 11 C 0.602 3.398 12 O -0.529 6.529 13 N -0.695 5.695 14 C 0.101 3.899 15 H 0.187 0.813 16 C -0.164 4.164 17 C 0.293 3.707 18 H 0.194 0.806 19 O -0.704 6.704 20 O -0.717 6.717 21 C 0.544 3.456 22 O -0.543 6.543 23 H 0.100 0.900 24 H 0.110 0.890 25 H 0.176 0.824 26 H 0.157 0.843 27 H 0.424 0.576 28 H 0.153 0.847 29 H 0.167 0.833 30 H 0.325 0.675 31 H 0.325 0.675 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.792 -15.692 4.867 16.861 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 -0.589 6.589 2 C 0.322 3.678 3 O -0.591 6.591 4 C -0.117 4.117 5 N -0.138 5.138 6 C 0.103 3.897 7 C -0.324 4.324 8 Br 0.063 6.937 9 C 0.073 3.927 10 C -0.300 4.300 11 C 0.392 3.608 12 O -0.406 6.406 13 N -0.358 5.358 14 C -0.007 4.007 15 H 0.203 0.797 16 C -0.202 4.202 17 C 0.265 3.735 18 H 0.210 0.790 19 O -0.534 6.534 20 O -0.546 6.546 21 C 0.346 3.654 22 O -0.426 6.426 23 H 0.118 0.882 24 H 0.128 0.872 25 H 0.193 0.807 26 H 0.175 0.825 27 H 0.274 0.726 28 H 0.171 0.829 29 H 0.184 0.816 30 H 0.159 0.841 31 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 4.188 -15.513 5.917 17.123 hybrid contribution -0.597 0.184 -1.522 1.646 sum 3.590 -15.329 4.394 16.345 Atomic orbital electron populations 1.90734 1.17083 1.89579 1.61460 1.18199 0.86729 0.85488 0.77412 1.90742 1.73843 1.32128 1.62345 1.24050 0.93218 0.89473 1.04998 1.45298 1.35387 1.27469 1.05645 1.22229 0.88373 0.88080 0.91015 1.20641 1.11227 1.07033 0.93474 1.96699 1.89599 1.85722 1.21716 1.21743 0.89316 0.92886 0.88775 1.20445 1.10328 1.05289 0.93984 1.17371 0.80277 0.80575 0.82578 1.90819 1.29901 1.32726 1.87188 1.46496 1.46224 1.40082 1.03028 1.23304 0.98561 0.98390 0.80438 0.79656 1.25622 0.97701 1.02775 0.94059 1.35235 0.73447 0.97880 0.66964 0.79016 1.93514 1.61648 1.41756 1.56439 1.93466 1.62570 1.43937 1.54640 1.16757 0.82111 0.83238 0.83267 1.90490 1.60136 1.62760 1.29208 0.88213 0.87161 0.80672 0.82505 0.72562 0.82950 0.81564 0.84119 0.84149 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 49. 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 -21.38 17.33 -20.22 -0.35 -21.73 16 2 C 0.49 13.98 8.12 36.01 0.29 14.27 16 3 O -0.68 -21.80 18.00 -20.22 -0.36 -22.16 16 4 C 0.01 0.11 5.88 -5.19 -0.03 0.08 16 5 N -0.44 -7.81 2.07 -120.61 -0.25 -8.06 16 6 C 0.24 3.50 9.97 -16.81 -0.17 3.33 16 7 C -0.24 -3.13 6.18 -39.96 -0.25 -3.38 16 8 Br -0.02 -0.22 33.69 -68.01 -2.29 -2.51 16 9 C 0.10 1.33 9.44 -38.69 -0.37 0.97 16 10 C -0.29 -4.63 5.92 -104.51 -0.62 -5.25 16 11 C 0.60 9.30 7.73 -12.67 -0.10 9.20 16 12 O -0.53 -8.96 15.97 5.24 0.08 -8.88 16 13 N -0.69 -8.95 5.48 -54.99 -0.30 -9.25 16 14 C 0.10 1.08 6.20 -67.93 -0.42 0.66 16 15 H 0.19 2.33 7.36 -51.93 -0.38 1.94 16 16 C -0.16 -1.09 10.35 -26.70 -0.28 -1.36 16 17 C 0.29 3.05 9.85 -26.70 -0.26 2.79 16 18 H 0.19 1.50 8.14 -51.93 -0.42 1.08 16 19 O -0.70 -13.97 17.78 -57.73 -1.03 -15.00 16 20 O -0.72 -13.10 17.46 -57.73 -1.01 -14.11 16 21 C 0.54 9.89 7.43 -14.92 -0.11 9.78 16 22 O -0.54 -10.50 13.26 5.02 0.07 -10.43 16 23 H 0.10 1.60 8.00 -51.93 -0.42 1.19 16 24 H 0.11 2.15 7.38 -51.93 -0.38 1.77 16 25 H 0.18 2.04 8.02 -52.49 -0.42 1.62 16 26 H 0.16 1.89 7.71 -52.49 -0.40 1.48 16 27 H 0.42 5.57 5.44 -40.82 -0.22 5.35 16 28 H 0.15 0.54 8.14 -51.93 -0.42 0.11 16 29 H 0.17 1.03 8.14 -51.93 -0.42 0.61 16 30 H 0.33 5.57 8.90 45.56 0.41 5.98 16 31 H 0.32 5.31 8.90 45.56 0.41 5.71 16 LS Contribution 314.22 15.07 4.74 4.74 Total: -1.00 -43.77 314.22 -5.70 -49.46 By element: Atomic # 1 Polarization: 29.52 SS G_CDS: -2.68 Total: 26.84 kcal Atomic # 6 Polarization: 33.40 SS G_CDS: -2.31 Total: 31.10 kcal Atomic # 7 Polarization: -16.76 SS G_CDS: -0.55 Total: -17.31 kcal Atomic # 8 Polarization: -89.71 SS G_CDS: -2.60 Total: -92.31 kcal Atomic # 35 Polarization: -0.22 SS G_CDS: -2.29 Total: -2.51 kcal Total LS contribution 4.74 Total: 4.74 kcal Total: -43.77 -5.70 -49.46 kcal The number of atoms in the molecule is 31 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. REAL300009850881.mol2 32 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 27.212 kcal (2) G-P(sol) polarization free energy of solvation -43.767 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -16.555 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.695 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.463 kcal (6) G-S(sol) free energy of system = (1) + (5) -22.251 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.82 seconds