Wall clock time and date at job start Mon Jan 13 2020 18:38:06 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 1.21562 * 1 3 3 C 1.47783 * 120.00178 * 2 1 4 4 C 1.39293 * 120.09457 * 125.35611 * 3 2 1 5 5 C 1.39147 * 119.74443 * 180.31825 * 4 3 2 6 Xx 1.57001 * 120.03549 * 179.67916 * 5 4 3 7 6 O 1.41999 * 120.00305 * 180.02562 * 6 5 4 8 7 O 1.42002 * 119.99501 * 0.02562 * 6 5 4 9 8 C 1.39550 * 119.93497 * 359.70001 * 5 4 3 10 9 C 1.38002 * 120.19536 * 0.02562 * 9 5 4 11 10 C 1.38281 * 120.25538 * 0.02562 * 10 9 5 12 11 Cl 1.73608 * 119.96809 * 179.97438 * 11 10 9 13 12 N 1.34772 * 119.99490 * 180.02562 * 2 1 3 14 13 C 1.46925 * 120.63667 * 3.90849 * 13 2 1 15 14 C 1.53623 * 108.54482 * 126.36862 * 14 13 2 16 15 C 1.53040 * 109.24297 * 54.85626 * 15 14 13 17 16 C 1.50704 * 109.45136 * 178.49653 * 16 15 14 18 17 N 1.32099 * 126.53017 * 59.74982 * 17 16 15 19 18 N 1.28944 * 107.63816 * 179.87409 * 18 17 16 20 19 N 1.28791 * 108.89200 * 0.39650 * 19 18 17 21 20 N 1.28941 * 108.89182 * 359.75159 * 20 19 18 22 21 C 1.53039 * 109.53991 * 298.51479 * 16 15 14 23 22 C 1.46930 * 120.62713 * 184.18888 * 13 2 1 24 23 H 1.07998 * 120.13035 * 0.03896 * 4 3 2 25 24 H 0.96697 * 113.99985 * 180.02562 * 7 6 5 26 25 H 0.96704 * 113.99549 * 179.97438 * 8 6 5 27 26 H 1.08000 * 119.90300 * 179.97438 * 9 5 4 28 27 H 1.08001 * 119.87229 * 179.97438 * 10 9 5 29 28 H 1.08999 * 109.58717 * 246.20363 * 14 13 2 30 29 H 1.09004 * 109.58119 * 6.63202 * 14 13 2 31 30 H 1.09001 * 109.63665 * 294.86763 * 15 14 13 32 31 H 1.09003 * 109.45861 * 174.74257 * 15 14 13 33 32 H 1.09003 * 109.45476 * 58.53257 * 16 15 14 34 33 H 1.08995 * 109.49369 * 301.40953 * 22 16 15 35 34 H 1.09004 * 109.52598 * 181.33186 * 22 16 15 36 35 H 1.08996 * 109.58686 * 353.37208 * 23 13 2 37 36 H 1.08996 * 109.58540 * 113.65699 * 23 13 2 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 1.2156 0.0000 0.0000 3 6 1.9546 1.2798 0.0000 4 6 2.9078 1.5360 0.9829 5 6 3.5945 2.7462 0.9799 6 8 5.3649 4.2805 2.0854 7 8 4.9329 2.0799 3.0954 8 6 3.3306 3.6941 -0.0097 9 6 2.3898 3.4353 -0.9856 10 6 1.7019 2.2357 -0.9895 11 17 0.5194 1.9182 -2.2203 12 7 1.8894 -1.1672 -0.0005 13 6 1.1714 -2.4461 -0.0873 14 6 1.7536 -3.2550 -1.2563 15 6 3.2660 -3.3952 -1.0689 16 6 3.8368 -4.2195 -2.1940 17 7 3.7774 -3.9384 -3.4833 18 7 4.3824 -4.8841 -4.1177 19 7 4.8100 -5.7504 -3.2660 20 7 4.4869 -5.3638 -2.0791 21 6 3.9131 -2.0084 -1.0737 22 6 3.3557 -1.1852 0.0918 23 1 3.1098 0.8000 1.7470 24 1 6.0030 4.3730 2.8060 25 1 5.6066 2.3533 3.7330 26 1 3.8637 4.6334 -0.0113 27 1 2.1894 4.1728 -1.7487 28 1 1.2980 -3.0001 0.8429 29 1 0.1119 -2.2591 -0.2624 30 1 1.5496 -2.7404 -2.1953 31 1 1.2963 -4.2443 -1.2768 32 1 3.4699 -3.8878 -0.1181 33 1 3.6888 -1.5056 -2.0143 34 1 4.9928 -2.1098 -0.9638 35 1 3.7378 -0.1660 0.0350 36 1 3.6567 -1.6361 1.0373 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) Cl: (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 REAL300020188739.mol2 37 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 18:38:06 Heat of formation + Delta-G solvation = 160.030035 kcal Electronic energy + Delta-G solvation = -26817.500625 eV Core-core repulsion = 22600.278811 eV Total energy + Delta-G solvation = -4217.221814 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.092 amu Computer time = 1.07 seconds Orbital eigenvalues (eV) -41.28625 -41.02447 -39.37026 -37.48833 -37.15939 -33.79482 -32.53952 -32.36722 -31.77155 -31.27665 -30.85567 -30.54379 -29.06544 -25.95307 -24.21871 -23.71088 -22.80676 -21.46376 -20.58195 -19.82457 -18.96082 -17.90310 -17.49632 -16.81592 -16.28352 -15.26646 -15.13758 -14.97110 -14.64138 -14.37883 -14.33344 -14.23083 -14.13470 -13.97738 -13.59328 -13.32885 -13.03841 -12.78054 -12.50947 -12.26722 -12.15592 -11.61405 -11.15296 -11.07614 -10.68946 -10.52110 -10.51362 -10.44597 -10.41033 -10.07248 -9.85826 -9.83130 -9.21952 -8.98489 -8.74829 -8.33840 -8.32940 -7.64479 -5.57256 -2.44402 -0.31469 -0.12927 1.27951 1.99076 2.32519 2.64752 3.42242 3.56808 3.72398 3.85216 4.25004 4.28441 4.55320 4.56520 4.65154 4.77359 4.90983 4.99877 5.08663 5.16794 5.19481 5.22340 5.35613 5.50217 5.60342 5.73526 5.94579 6.00221 6.11036 6.19190 6.37802 6.61402 6.66011 7.04085 7.18020 7.36465 7.52164 7.69036 8.01334 8.10312 8.61607 11.37434 Molecular weight = 323.09amu Principal moments of inertia in cm(-1) A = 0.012573 B = 0.004197 C = 0.003698 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2226.524071 B = 6669.579688 C = 7570.721531 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.508 6.508 2 C 0.563 3.437 3 C -0.073 4.073 4 C -0.075 4.075 5 C 0.310 3.690 6 O -0.661 6.661 7 O -0.646 6.646 8 C -0.079 4.079 9 C -0.070 4.070 10 C 0.005 3.995 11 Cl 0.000 7.000 12 N -0.590 5.590 13 C 0.114 3.886 14 C -0.120 4.120 15 C 0.031 3.969 16 C 0.058 3.942 17 N -0.385 5.385 18 N -0.200 5.200 19 N -0.200 5.200 20 N -0.390 5.390 21 C -0.120 4.120 22 C 0.095 3.905 23 H 0.185 0.815 24 H 0.336 0.664 25 H 0.338 0.662 26 H 0.184 0.816 27 H 0.182 0.818 28 H 0.076 0.924 29 H 0.096 0.904 30 H 0.075 0.925 31 H 0.075 0.925 32 H 0.077 0.923 33 H 0.075 0.925 34 H 0.076 0.924 35 H 0.081 0.919 36 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.215 19.811 8.405 22.697 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 -0.383 6.383 2 C 0.348 3.652 3 C -0.077 4.077 4 C -0.093 4.093 5 C 0.298 3.702 6 O -0.490 6.490 7 O -0.475 6.475 8 C -0.097 4.097 9 C -0.089 4.089 10 C -0.023 4.023 11 Cl 0.030 6.970 12 N -0.322 5.322 13 C -0.007 4.007 14 C -0.159 4.159 15 C 0.009 3.991 16 C -0.224 4.224 17 N -0.249 5.249 18 N -0.191 5.191 19 N -0.191 5.191 20 N -0.255 5.255 21 C -0.159 4.159 22 C -0.027 4.027 23 H 0.202 0.798 24 H 0.171 0.829 25 H 0.174 0.826 26 H 0.201 0.799 27 H 0.199 0.801 28 H 0.094 0.906 29 H 0.114 0.886 30 H 0.094 0.906 31 H 0.094 0.906 32 H 0.095 0.905 33 H 0.094 0.906 34 H 0.095 0.905 35 H 0.099 0.901 36 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges -8.559 18.823 6.409 21.648 hybrid contribution 1.404 0.827 2.128 2.680 sum -7.155 19.651 8.537 22.588 Atomic orbital electron populations 1.90867 1.12004 1.86106 1.49364 1.17584 0.86952 0.82495 0.78180 1.19832 0.96349 0.97164 0.94353 1.21635 0.91705 0.96475 0.99487 1.28518 0.76312 0.92646 0.72771 1.93489 1.62391 1.43331 1.49751 1.93493 1.62001 1.41480 1.50515 1.21669 0.96696 1.01931 0.89424 1.21094 0.93585 0.96534 0.97659 1.21364 0.94327 0.94185 0.92469 1.98491 1.53547 1.95216 1.49727 1.48112 1.07888 1.05746 1.70412 1.21937 0.97426 0.81927 0.99414 1.21984 0.95564 1.00240 0.98100 1.18892 0.92928 0.92448 0.94819 1.25042 1.07276 0.96768 0.93331 1.74569 1.21850 1.24463 1.04054 1.77948 1.14134 1.00039 1.27002 1.77947 1.22683 1.24328 0.94139 1.74626 1.18157 1.12675 1.20010 1.21890 1.00553 0.95584 0.97859 1.22189 0.78361 1.01591 1.00544 0.79841 0.82866 0.82614 0.79896 0.80052 0.90624 0.88600 0.90624 0.90599 0.90482 0.90585 0.90513 0.90102 0.89984 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.51 -7.44 15.62 5.31 0.08 -7.36 16 2 C 0.56 6.92 6.59 -12.36 -0.08 6.83 16 3 C -0.07 -0.70 4.87 -104.99 -0.51 -1.21 16 4 C -0.07 -0.67 7.13 -38.85 -0.28 -0.95 16 5 C 0.31 2.93 9.79 -38.76 -0.38 2.55 16 6 O -0.66 -9.56 17.23 -57.73 -0.99 -10.56 16 7 O -0.65 -9.66 17.23 -57.73 -0.99 -10.66 16 8 C -0.08 -0.49 9.74 -39.18 -0.38 -0.88 16 9 C -0.07 -0.36 9.80 -39.65 -0.39 -0.75 16 10 C 0.00 0.04 6.35 -38.95 -0.25 -0.21 16 11 Cl 0.00 0.00 27.38 -51.86 -1.42 -1.42 16 12 N -0.59 -7.25 2.97 -173.64 -0.52 -7.76 16 13 C 0.11 1.46 6.45 -3.49 -0.02 1.44 16 14 C -0.12 -1.97 5.36 -26.39 -0.14 -2.11 16 15 C 0.03 0.59 2.62 -91.73 -0.24 0.35 16 16 C 0.06 1.52 6.87 -156.73 -1.08 0.44 16 17 N -0.38 -11.05 12.43 32.44 0.40 -10.64 16 18 N -0.20 -6.22 13.47 60.35 0.81 -5.40 16 19 N -0.20 -6.25 13.47 60.35 0.81 -5.44 16 20 N -0.39 -11.46 12.43 32.44 0.40 -11.06 16 21 C -0.12 -1.90 5.34 -26.61 -0.14 -2.04 16 22 C 0.10 1.11 5.54 -3.71 -0.02 1.09 16 23 H 0.18 1.66 7.10 -52.49 -0.37 1.28 16 24 H 0.34 3.94 8.90 45.56 0.41 4.35 16 25 H 0.34 4.07 8.90 45.56 0.41 4.47 16 26 H 0.18 0.92 7.76 -52.49 -0.41 0.51 16 27 H 0.18 0.32 8.06 -52.49 -0.42 -0.10 16 28 H 0.08 0.85 8.14 -51.93 -0.42 0.42 16 29 H 0.10 1.23 7.03 -51.93 -0.36 0.87 16 30 H 0.08 1.37 8.14 -51.93 -0.42 0.95 16 31 H 0.08 1.29 8.14 -51.93 -0.42 0.86 16 32 H 0.08 1.38 8.14 -51.93 -0.42 0.96 16 33 H 0.08 1.31 8.14 -51.93 -0.42 0.89 16 34 H 0.08 1.26 8.14 -51.93 -0.42 0.84 16 35 H 0.08 0.81 4.75 -51.93 -0.25 0.56 16 36 H 0.08 0.85 8.14 -51.93 -0.42 0.42 16 LS Contribution 328.19 15.07 4.95 4.95 Total: -1.00 -39.17 328.19 -4.34 -43.51 By element: Atomic # 1 Polarization: 21.25 SS G_CDS: -3.96 Total: 17.29 kcal Atomic # 6 Polarization: 8.46 SS G_CDS: -3.91 Total: 4.55 kcal Atomic # 7 Polarization: -42.23 SS G_CDS: 1.92 Total: -40.31 kcal Atomic # 8 Polarization: -26.67 SS G_CDS: -1.91 Total: -28.57 kcal Atomic # 17 Polarization: 0.00 SS G_CDS: -1.42 Total: -1.42 kcal Total LS contribution 4.95 Total: 4.95 kcal Total: -39.17 -4.34 -43.51 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. REAL300020188739.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 203.542 kcal (2) G-P(sol) polarization free energy of solvation -39.174 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.367 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.337 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.512 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.030 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.07 seconds