Wall clock time and date at job start Mon Jan 13 2020 22:55:07 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 1.22259 * 1 3 3 O 1.22259 * 120.00304 * 2 1 4 4 C 1.47734 * 119.99896 * 179.97438 * 2 1 3 5 5 C 1.39869 * 120.60089 * 85.13207 * 4 2 1 6 6 C 1.38627 * 118.33230 * 180.02562 * 5 4 2 7 7 Br 1.89097 * 120.28424 * 180.02562 * 6 5 4 8 8 C 1.38644 * 119.43845 * 359.97438 * 6 5 4 9 9 N 1.31683 * 121.19011 * 0.28021 * 8 6 5 10 10 C 1.32394 * 121.82115 * 359.43219 * 9 8 6 11 11 C 1.48330 * 119.78928 * 180.27088 * 10 9 8 12 12 O 1.21496 * 119.99828 * 185.61925 * 11 10 9 13 13 N 1.34778 * 120.00368 * 5.61670 * 11 10 9 14 14 C 1.46497 * 120.00355 * 179.97438 * 13 11 10 15 15 H 1.09001 * 115.54784 * 9.28218 * 14 13 11 16 16 C 1.52994 * 117.50096 * 223.61153 * 14 13 11 17 17 C 1.52996 * 60.00182 * 252.50944 * 16 14 13 18 18 H 1.08997 * 117.49959 * 107.48370 * 17 16 14 19 Xx 1.57000 * 117.50108 * 252.51282 * 17 16 14 20 19 O 1.42004 * 119.99752 * 218.61958 * 19 17 16 21 20 O 1.41992 * 120.00145 * 38.61840 * 19 17 16 22 21 H 1.07999 * 120.83398 * 0.02562 * 5 4 2 23 22 H 1.08003 * 119.40708 * 180.02562 * 8 6 5 24 23 H 0.97003 * 119.99539 * 0.02562 * 13 11 10 25 24 H 1.09002 * 117.50320 * 359.97438 * 16 14 13 26 25 H 1.09001 * 117.50187 * 144.99678 * 16 14 13 27 26 H 0.96698 * 113.99662 * 179.97438 * 20 19 17 28 27 H 0.96703 * 114.00326 * 180.02562 * 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0588 0.0000 4 6 1.9612 -1.2794 0.0006 5 6 2.2287 -1.9477 -1.1987 6 6 2.9249 -3.1452 -1.1434 7 35 3.3171 -4.0944 -2.7312 8 6 3.3321 -3.6406 0.0858 9 7 3.0648 -2.9968 1.2030 10 6 2.4083 -1.8471 1.2062 11 6 2.1367 -1.1571 2.4909 12 8 1.4478 -0.1566 2.5092 13 7 2.6541 -1.6401 3.6378 14 6 2.3864 -0.9583 4.9065 15 1 1.6384 -0.1665 4.8660 16 6 3.5601 -0.7727 5.8702 17 6 2.4643 -1.7923 6.1869 18 1 2.7147 -2.8483 6.0852 19 8 1.0146 -2.4591 8.2276 20 8 0.9981 -0.1093 7.5015 21 1 1.9012 -1.5409 -2.1440 22 1 3.8748 -4.5734 0.1282 23 1 3.2045 -2.4388 3.6231 24 1 4.5315 -1.1582 5.5605 25 1 3.5844 0.1412 6.4637 26 1 0.3993 -2.1481 8.9056 27 1 0.3841 0.0086 8.2392 There are 48 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 48 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 REAL300009850882.mol2 28 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 22:55:07 Heat of formation + Delta-G solvation = 15.202455 kcal Electronic energy + Delta-G solvation = -19804.042946 eV Core-core repulsion = 16038.038832 eV Total energy + Delta-G solvation = -3766.004114 eV No. of doubly occupied orbitals = 48 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.992 amu Computer time = 1.31 seconds Orbital eigenvalues (eV) -40.67908 -39.35616 -37.58543 -36.88055 -33.59346 -32.67373 -32.37991 -31.59950 -31.57246 -31.03247 -29.66776 -24.92402 -24.08910 -22.81457 -22.12364 -21.02945 -18.99426 -18.15182 -17.26421 -16.37810 -15.50063 -15.24505 -15.05264 -14.57945 -14.21019 -14.00889 -13.80713 -13.59042 -13.39086 -13.12925 -13.05119 -12.70120 -12.41382 -12.23130 -11.84555 -11.30577 -10.60370 -10.25921 -9.77331 -9.68484 -9.66774 -9.57053 -9.47003 -8.80310 -8.55312 -7.84814 -7.70963 -7.55126 -4.98389 -1.59272 0.55693 1.31543 1.41928 2.38678 2.49101 2.86184 3.22286 3.48565 3.92765 4.01434 4.05628 4.63753 4.72315 4.82832 4.91600 4.98972 5.06365 5.30705 5.64477 5.88139 5.91267 5.99178 6.41828 6.60209 7.03987 7.62502 7.81348 7.98897 8.10871 10.25407 10.61429 Molecular weight = 315.99amu Principal moments of inertia in cm(-1) A = 0.020292 B = 0.003828 C = 0.003381 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1379.497113 B = 7312.114646 C = 8279.601640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.664 6.664 2 C 0.541 3.459 3 O -0.665 6.665 4 C -0.084 4.084 5 C -0.039 4.039 6 C -0.120 4.120 7 Br -0.037 7.037 8 C 0.107 3.893 9 N -0.456 5.456 10 C 0.087 3.913 11 C 0.575 3.425 12 O -0.446 6.446 13 N -0.697 5.697 14 C 0.105 3.895 15 H 0.189 0.811 16 C -0.163 4.163 17 C 0.290 3.710 18 H 0.190 0.810 19 O -0.717 6.717 20 O -0.699 6.699 21 H 0.150 0.850 22 H 0.168 0.832 23 H 0.415 0.585 24 H 0.153 0.847 25 H 0.167 0.833 26 H 0.324 0.676 27 H 0.328 0.672 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.336 -12.950 -0.362 17.889 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 -0.578 6.578 2 C 0.372 3.628 3 O -0.579 6.579 4 C -0.090 4.090 5 C -0.067 4.067 6 C -0.202 4.202 7 Br 0.047 6.953 8 C -0.055 4.055 9 N -0.168 5.168 10 C -0.051 4.051 11 C 0.359 3.641 12 O -0.312 6.312 13 N -0.351 5.351 14 C -0.003 4.003 15 H 0.206 0.794 16 C -0.201 4.201 17 C 0.262 3.738 18 H 0.207 0.793 19 O -0.547 6.547 20 O -0.528 6.528 21 H 0.168 0.832 22 H 0.185 0.815 23 H 0.252 0.748 24 H 0.171 0.829 25 H 0.185 0.815 26 H 0.158 0.842 27 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges 12.937 -12.797 -1.334 18.246 hybrid contribution -0.931 -0.085 0.815 1.240 sum 12.006 -12.882 -0.519 17.617 Atomic orbital electron populations 1.90810 1.16198 1.89016 1.61776 1.16261 0.86016 0.83387 0.77091 1.90799 1.73809 1.31430 1.61900 1.24231 0.92303 1.01515 0.90994 1.21724 0.93922 0.91522 0.99544 1.23108 1.04945 0.98409 0.93745 1.96694 1.93697 1.73878 1.31015 1.22541 0.98052 0.99366 0.85563 1.67380 1.11893 1.07128 1.30418 1.20877 0.98827 0.92391 0.92963 1.17960 0.79682 0.84055 0.82354 1.91038 1.33391 1.22109 1.84700 1.45607 1.53719 1.32093 1.03709 1.23315 0.98014 0.99304 0.79621 0.79402 1.25607 0.95722 1.04631 0.94104 1.35180 0.77833 0.96293 0.64515 0.79327 1.93488 1.68115 1.39452 1.53637 1.93472 1.68311 1.39360 1.51690 0.83241 0.81525 0.74784 0.82937 0.81535 0.84202 0.83830 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 -0.66 -23.26 17.99 -22.76 -0.41 -23.67 15 2 C 0.54 17.12 4.96 34.61 0.17 17.29 15 3 O -0.67 -23.02 17.81 -24.69 -0.44 -23.46 15 4 C -0.08 -2.04 5.76 -104.53 -0.60 -2.65 15 5 C -0.04 -0.78 9.70 -38.83 -0.38 -1.16 15 6 C -0.12 -1.87 6.25 -39.29 -0.25 -2.12 15 7 Br -0.04 -0.46 33.73 -68.01 -2.29 -2.75 15 8 C 0.11 1.50 10.93 -17.47 -0.19 1.31 15 9 N -0.46 -7.21 9.55 -9.45 -0.09 -7.30 15 10 C 0.09 1.78 6.79 -82.60 -0.56 1.22 15 11 C 0.57 11.49 7.79 -12.11 -0.09 11.39 15 12 O -0.45 -11.46 13.80 -11.23 -0.15 -11.62 15 13 N -0.70 -8.90 5.55 -54.60 -0.30 -9.20 15 14 C 0.11 1.20 6.19 -67.94 -0.42 0.78 15 15 H 0.19 2.84 7.37 -51.93 -0.38 2.45 15 16 C -0.16 -1.07 10.34 -26.74 -0.28 -1.35 15 17 C 0.29 2.73 9.85 -26.73 -0.26 2.47 15 18 H 0.19 0.95 8.14 -51.93 -0.42 0.53 15 19 O -0.72 -13.83 17.78 -57.73 -1.03 -14.85 15 20 O -0.70 -13.24 17.46 -57.73 -1.01 -14.25 15 21 H 0.15 2.83 8.06 -52.49 -0.42 2.40 15 22 H 0.17 1.66 8.06 -52.48 -0.42 1.23 15 23 H 0.41 3.77 8.18 -40.82 -0.33 3.43 15 24 H 0.15 0.39 8.14 -51.93 -0.42 -0.03 15 25 H 0.17 1.16 8.14 -51.93 -0.42 0.74 15 26 H 0.32 5.50 8.90 45.56 0.41 5.91 15 27 H 0.33 5.52 8.90 45.56 0.41 5.93 15 LS Contribution 286.12 15.07 4.31 4.31 Total: -1.00 -46.71 286.12 -6.29 -53.00 By element: Atomic # 1 Polarization: 24.62 SS G_CDS: -2.02 Total: 22.60 kcal Atomic # 6 Polarization: 30.05 SS G_CDS: -2.86 Total: 27.19 kcal Atomic # 7 Polarization: -16.11 SS G_CDS: -0.39 Total: -16.50 kcal Atomic # 8 Polarization: -84.80 SS G_CDS: -3.04 Total: -87.84 kcal Atomic # 35 Polarization: -0.46 SS G_CDS: -2.29 Total: -2.75 kcal Total LS contribution 4.31 Total: 4.31 kcal Total: -46.71 -6.29 -53.00 kcal The number of atoms in the molecule is 27 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300009850882.mol2 28 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 68.201 kcal (2) G-P(sol) polarization free energy of solvation -46.706 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 21.495 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.293 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.999 kcal (6) G-S(sol) free energy of system = (1) + (5) 15.202 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.32 seconds