Wall clock time and date at job start Mon Jan 13 2020 20:57:58 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 1.22260 * 1 3 3 O 1.22270 * 120.00082 * 2 1 4 4 C 1.47743 * 120.00356 * 179.72218 * 2 1 3 5 5 C 1.39862 * 120.59664 * 85.12137 * 4 2 1 6 6 C 1.38632 * 118.32530 * 180.02562 * 5 4 2 7 7 Br 1.89106 * 120.27898 * 180.02562 * 6 5 4 8 8 C 1.38646 * 119.43992 * 0.02562 * 6 5 4 9 9 N 1.31681 * 121.18606 * 359.97421 * 8 6 5 10 10 C 1.32393 * 121.82906 * 359.74846 * 9 8 6 11 11 C 1.48325 * 119.79097 * 180.26771 * 10 9 8 12 12 O 1.21491 * 119.99867 * 185.66300 * 11 10 9 13 13 N 1.34779 * 120.00454 * 5.66294 * 11 10 9 14 14 C 1.47024 * 125.64608 * 0.02649 * 13 11 10 15 15 C 1.54315 * 107.27284 * 181.02569 * 14 13 11 16 16 C 1.55155 * 102.94390 * 22.18850 * 15 14 13 17 Xx 1.56999 * 111.00585 * 206.42739 * 16 15 14 18 17 O 1.42007 * 119.99974 * 149.99966 * 17 16 15 19 18 O 1.41997 * 120.00156 * 329.99824 * 17 16 15 20 19 C 1.47424 * 125.65071 * 179.71896 * 13 11 10 21 20 H 1.08001 * 120.83743 * 359.97438 * 5 4 2 22 21 H 1.08007 * 119.40235 * 180.02562 * 8 6 5 23 22 H 1.09009 * 109.88107 * 300.43788 * 14 13 11 24 23 H 1.08994 * 109.88443 * 61.60123 * 14 13 11 25 24 H 1.08996 * 110.72624 * 140.55682 * 15 14 13 26 25 H 1.09001 * 110.71806 * 263.82865 * 15 14 13 27 26 H 1.09004 * 111.00127 * 82.57299 * 16 15 14 28 27 H 0.96703 * 113.99820 * 179.97438 * 18 17 16 29 28 H 0.96700 * 114.00234 * 179.97438 * 19 17 16 30 29 H 1.09003 * 110.36626 * 274.74310 * 20 13 11 31 30 H 1.08995 * 110.36725 * 37.06801 * 20 13 11 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 1.8340 1.0589 0.0000 4 6 1.9614 -1.2794 0.0062 5 6 2.2287 -1.9529 -1.1901 6 6 2.9250 -3.1502 -1.1295 7 35 3.3170 -4.1064 -2.7132 8 6 3.3315 -3.6405 0.1020 9 7 3.0686 -2.9891 1.2158 10 6 2.4120 -1.8395 1.2140 11 6 2.1455 -1.1410 2.4950 12 8 1.4559 -0.1408 2.5096 13 7 2.6683 -1.6157 3.6430 14 6 3.5165 -2.8100 3.7688 15 6 3.8530 -2.9774 5.2655 16 6 2.7122 -2.1949 5.9679 17 8 2.6205 -0.4681 7.8968 18 8 4.1455 -2.3851 8.1173 19 6 2.4895 -1.0200 4.9796 20 1 1.9002 -1.5508 -2.1371 21 1 3.8742 -4.5731 0.1485 22 1 2.9777 -3.6869 3.4097 23 1 4.4336 -2.6753 3.1954 24 1 3.8314 -4.0293 5.5504 25 1 4.8223 -2.5346 5.4947 26 1 1.8159 -2.8085 6.0588 27 1 2.9659 -0.2231 8.7662 28 1 4.3661 -1.9821 8.9682 29 1 3.2274 -0.2354 5.1470 30 1 1.4804 -0.6218 5.0856 There are 51 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 51 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 REAL300009356169.mol2 31 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 20:57:58 Heat of formation + Delta-G solvation = -10.464822 kcal Electronic energy + Delta-G solvation = -22186.916036 eV Core-core repulsion = 18264.261287 eV Total energy + Delta-G solvation = -3922.654749 eV No. of doubly occupied orbitals = 51 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 330.008 amu Computer time = 0.65 seconds Orbital eigenvalues (eV) -40.80316 -39.44926 -37.61798 -36.80832 -33.34518 -32.37283 -31.88698 -31.59081 -31.56308 -31.10528 -29.99451 -29.11829 -25.02352 -24.08518 -23.03166 -21.47423 -20.22952 -18.82014 -17.86953 -16.88831 -16.43326 -15.66260 -15.41789 -15.06205 -14.47364 -14.29963 -14.21380 -14.10272 -13.72994 -13.46327 -13.16540 -13.13600 -13.03136 -12.78275 -12.43362 -12.35697 -12.23545 -11.74805 -11.29937 -10.57544 -10.18542 -9.83876 -9.74348 -9.58992 -9.47152 -9.00709 -8.77140 -8.69621 -7.84199 -7.70260 -7.54305 -5.07729 -1.61738 0.57808 1.31402 1.42345 2.49483 2.77066 3.24780 3.42464 3.80568 3.90838 4.02501 4.06292 4.62965 4.70879 4.81517 4.93208 4.99563 5.05541 5.24461 5.37639 5.41010 5.44127 5.61966 5.82055 5.94805 5.99802 6.44152 6.61017 7.06404 7.60041 7.73793 7.91448 8.17549 10.26231 10.62134 Molecular weight = 330.01amu Principal moments of inertia in cm(-1) A = 0.017234 B = 0.004010 C = 0.003316 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1624.285416 B = 6980.301705 C = 8441.569644 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.541 3.459 3 O -0.664 6.664 4 C -0.084 4.084 5 C -0.039 4.039 6 C -0.121 4.121 7 Br -0.039 7.039 8 C 0.105 3.895 9 N -0.455 5.455 10 C 0.094 3.906 11 C 0.589 3.411 12 O -0.453 6.453 13 N -0.620 5.620 14 C 0.123 3.877 15 C -0.174 4.174 16 C 0.381 3.619 17 O -0.704 6.704 18 O -0.728 6.728 19 C 0.070 3.930 20 H 0.149 0.851 21 H 0.167 0.833 22 H 0.103 0.897 23 H 0.101 0.899 24 H 0.124 0.876 25 H 0.132 0.868 26 H 0.176 0.824 27 H 0.328 0.672 28 H 0.324 0.676 29 H 0.116 0.884 30 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.108 -16.292 -0.521 18.205 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 -0.580 6.580 2 C 0.372 3.628 3 O -0.578 6.578 4 C -0.091 4.091 5 C -0.067 4.067 6 C -0.203 4.203 7 Br 0.046 6.954 8 C -0.057 4.057 9 N -0.168 5.168 10 C -0.044 4.044 11 C 0.376 3.624 12 O -0.320 6.320 13 N -0.361 5.361 14 C 0.001 3.999 15 C -0.211 4.211 16 C 0.354 3.646 17 O -0.534 6.534 18 O -0.557 6.557 19 C -0.051 4.051 20 H 0.167 0.833 21 H 0.185 0.815 22 H 0.121 0.879 23 H 0.119 0.881 24 H 0.142 0.858 25 H 0.150 0.850 26 H 0.193 0.807 27 H 0.162 0.838 28 H 0.158 0.842 29 H 0.133 0.867 30 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 7.390 -16.458 -1.768 18.128 hybrid contribution 0.563 0.663 1.183 1.469 sum 7.954 -15.795 -0.585 17.694 Atomic orbital electron populations 1.90799 1.16218 1.89061 1.61926 1.16268 0.86011 0.83414 0.77063 1.90807 1.73811 1.31442 1.61774 1.24196 0.92500 1.01453 0.90929 1.21717 0.93934 0.91499 0.99533 1.23106 1.05030 0.98399 0.93734 1.96695 1.93721 1.73501 1.31496 1.22583 0.98058 0.99382 0.85675 1.67571 1.12046 1.07144 1.30000 1.20851 0.98435 0.92313 0.92812 1.17572 0.79840 0.83925 0.81056 1.91039 1.34727 1.22431 1.83809 1.48241 1.53397 1.29744 1.04738 1.22415 0.97585 0.89568 0.90316 1.24056 1.01695 1.03152 0.92191 1.33268 0.94504 0.89491 0.47290 1.93463 1.68671 1.54183 1.37097 1.93465 1.70241 1.54042 1.37981 1.22783 1.07293 0.95643 0.79411 0.83304 0.81549 0.87863 0.88097 0.85818 0.84995 0.80710 0.83794 0.84212 0.86654 0.85771 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -23.18 18.00 -22.67 -0.41 -23.58 16 2 C 0.54 17.12 4.97 34.62 0.17 17.29 16 3 O -0.66 -23.17 17.79 -24.83 -0.44 -23.61 16 4 C -0.08 -2.04 5.76 -104.53 -0.60 -2.64 16 5 C -0.04 -0.77 9.70 -38.83 -0.38 -1.14 16 6 C -0.12 -1.84 6.25 -39.29 -0.25 -2.08 16 7 Br -0.04 -0.46 33.73 -68.01 -2.29 -2.76 16 8 C 0.10 1.41 10.93 -17.47 -0.19 1.22 16 9 N -0.46 -6.92 6.89 -9.46 -0.07 -6.99 16 10 C 0.09 1.90 6.75 -82.60 -0.56 1.35 16 11 C 0.59 12.04 7.82 -12.11 -0.09 11.95 16 12 O -0.45 -11.85 14.48 -11.41 -0.17 -12.02 16 13 N -0.62 -8.62 3.32 -171.32 -0.57 -9.19 16 14 C 0.12 1.11 5.41 -3.07 -0.02 1.09 16 15 C -0.17 -1.22 6.21 -24.90 -0.15 -1.38 16 16 C 0.38 3.56 6.88 -24.46 -0.17 3.39 16 17 O -0.70 -12.77 17.32 -57.73 -1.00 -13.77 16 18 O -0.73 -12.32 17.19 -57.73 -0.99 -13.31 16 19 C 0.07 0.86 6.35 -2.41 -0.02 0.85 16 20 H 0.15 2.80 8.06 -52.49 -0.42 2.37 16 21 H 0.17 1.55 8.06 -52.48 -0.42 1.12 16 22 H 0.10 0.83 7.28 -51.92 -0.38 0.45 16 23 H 0.10 0.92 7.69 -51.93 -0.40 0.52 16 24 H 0.12 0.56 8.14 -51.93 -0.42 0.14 16 25 H 0.13 1.04 8.14 -51.93 -0.42 0.62 16 26 H 0.18 0.93 8.14 -51.93 -0.42 0.51 16 27 H 0.33 5.19 8.90 45.56 0.41 5.59 16 28 H 0.32 4.93 8.90 45.56 0.41 5.34 16 29 H 0.12 1.52 8.14 -51.93 -0.42 1.10 16 30 H 0.12 1.64 8.03 -51.93 -0.42 1.22 16 LS Contribution 295.24 15.07 4.45 4.45 Total: -1.00 -45.25 295.24 -6.66 -51.91 By element: Atomic # 1 Polarization: 21.91 SS G_CDS: -2.92 Total: 18.99 kcal Atomic # 6 Polarization: 32.14 SS G_CDS: -2.25 Total: 29.89 kcal Atomic # 7 Polarization: -15.54 SS G_CDS: -0.63 Total: -16.18 kcal Atomic # 8 Polarization: -83.29 SS G_CDS: -3.01 Total: -86.30 kcal Atomic # 35 Polarization: -0.46 SS G_CDS: -2.29 Total: -2.76 kcal Total LS contribution 4.45 Total: 4.45 kcal Total: -45.25 -6.66 -51.91 kcal The number of atoms in the molecule is 30 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. REAL300009356169.mol2 31 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 41.442 kcal (2) G-P(sol) polarization free energy of solvation -45.250 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -3.808 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.657 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.907 kcal (6) G-S(sol) free energy of system = (1) + (5) -10.465 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.65 seconds