Wall clock time and date at job start Mon Jan 13 2020 19:59:31 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 1.21566 * 1 3 3 C 1.47714 * 119.99533 * 2 1 4 4 C 1.39290 * 120.10636 * 125.76360 * 3 2 1 5 5 C 1.39142 * 119.75683 * 179.97438 * 4 3 2 6 Xx 1.57001 * 120.01233 * 180.02562 * 5 4 3 7 6 O 1.42003 * 120.00151 * 0.02562 * 6 5 4 8 7 O 1.42000 * 120.00011 * 180.02562 * 6 5 4 9 8 C 1.39621 * 119.97429 * 0.27575 * 5 4 3 10 9 C 1.37894 * 120.20930 * 359.42063 * 9 5 4 11 10 C 1.38478 * 120.25190 * 0.60312 * 10 9 5 12 11 F 1.35093 * 119.99313 * 179.70006 * 11 10 9 13 12 N 1.34778 * 119.99971 * 179.97438 * 2 1 3 14 13 C 1.46928 * 120.62461 * 184.15643 * 13 2 1 15 14 C 1.53199 * 108.77235 * 233.58440 * 14 13 2 16 15 C 1.53039 * 109.31115 * 305.36614 * 15 14 13 17 16 C 1.53046 * 109.53827 * 61.36477 * 16 15 14 18 17 C 1.53003 * 109.49895 * 178.64918 * 17 16 15 19 18 C 1.50699 * 109.47124 * 185.00006 * 18 17 16 20 19 N 1.32104 * 126.53630 * 269.68651 * 19 18 17 21 20 N 1.28941 * 107.64181 * 179.87396 * 20 19 18 22 21 N 1.28784 * 108.89130 * 0.39590 * 21 20 19 23 22 N 1.28940 * 108.89432 * 359.75568 * 22 21 20 24 23 C 1.46923 * 120.63366 * 3.87268 * 13 2 1 25 24 H 1.08005 * 120.12037 * 359.94952 * 4 3 2 26 25 H 0.96699 * 114.00174 * 180.02562 * 7 6 5 27 26 H 0.96700 * 114.00373 * 0.02562 * 8 6 5 28 27 H 1.08001 * 119.88885 * 179.70321 * 9 5 4 29 28 H 1.08005 * 119.87380 * 180.28179 * 10 9 5 30 29 H 1.08998 * 109.59216 * 353.37034 * 14 13 2 31 30 H 1.09004 * 109.58694 * 113.65686 * 14 13 2 32 31 H 1.08992 * 109.49523 * 65.31311 * 15 14 13 33 32 H 1.08998 * 109.49401 * 185.41614 * 15 14 13 34 33 H 1.08998 * 109.46101 * 181.38160 * 16 15 14 35 34 H 1.08999 * 109.46258 * 301.35724 * 16 15 14 36 35 H 1.09003 * 109.49402 * 58.58415 * 17 16 15 37 36 H 1.09000 * 109.47121 * 305.00209 * 18 17 16 38 37 H 1.09002 * 109.47050 * 64.99512 * 18 17 16 39 38 H 1.08997 * 109.58902 * 246.20348 * 24 13 2 40 39 H 1.09003 * 109.58592 * 6.62638 * 24 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 1.2157 0.0000 0.0000 3 6 1.9541 1.2793 0.0000 4 6 2.9133 1.5323 0.9778 5 6 3.6050 2.7396 0.9706 6 8 4.9620 2.0619 3.0706 7 8 5.3932 4.2633 2.0622 8 6 3.3320 3.6941 -0.0112 9 6 2.3866 3.4398 -0.9822 10 6 1.6925 2.2416 -0.9834 11 9 0.7631 2.0004 -1.9337 12 7 1.8895 -1.1672 0.0005 13 6 3.3559 -1.1849 0.0922 14 6 3.9127 -2.0095 -1.0727 15 6 3.2657 -3.3963 -1.0659 16 6 1.7532 -3.2564 -1.2527 17 6 1.1113 -4.6450 -1.2795 18 6 -0.3584 -4.5133 -1.5857 19 7 -1.3353 -4.3735 -0.7074 20 7 -2.4421 -4.2921 -1.3638 21 7 -2.1881 -4.3849 -2.6229 22 7 -0.9160 -4.5214 -2.7832 23 6 1.1715 -2.4462 -0.0843 24 1 3.1192 0.7943 1.7390 25 1 5.6427 2.3309 3.7025 26 1 5.1382 4.8583 1.3438 27 1 3.8663 4.6327 -0.0126 28 1 2.1830 4.1802 -1.7418 29 1 3.7380 -0.1657 0.0339 30 1 3.6575 -1.6347 1.0381 31 1 3.6878 -1.5078 -2.0138 32 1 4.9924 -2.1111 -0.9629 33 1 3.6783 -3.9935 -1.8790 34 1 3.4700 -3.8877 -0.1146 35 1 1.5487 -2.7429 -2.1922 36 1 1.5897 -5.2517 -2.0483 37 1 1.2387 -5.1230 -0.3081 38 1 1.2987 -2.9991 0.8464 39 1 0.1119 -2.2596 -0.2589 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) F: (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 REAL300019886735.mol2 40 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 19:59:31 Heat of formation + Delta-G solvation = 116.368590 kcal Electronic energy + Delta-G solvation = -29302.629799 eV Core-core repulsion = 24818.322881 eV Total energy + Delta-G solvation = -4484.306919 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.138 amu Computer time = 1.18 seconds Orbital eigenvalues (eV) -49.61684 -41.06072 -40.84032 -39.21475 -37.62566 -34.34665 -32.68010 -32.52220 -32.20620 -32.10751 -30.85636 -30.44381 -29.43426 -26.42038 -25.95485 -24.17136 -23.23495 -22.49761 -20.69499 -20.52208 -19.45536 -19.20059 -18.31547 -17.64142 -17.32640 -16.50640 -15.98428 -15.50544 -15.22010 -15.10487 -14.84211 -14.69504 -14.54194 -14.40633 -14.19162 -14.04752 -13.92077 -13.42661 -13.28500 -13.05276 -12.71083 -12.47767 -12.32432 -11.74071 -11.59115 -11.16396 -10.94593 -10.87610 -10.68789 -10.64409 -10.41401 -10.27513 -10.01615 -9.84284 -9.79663 -9.35621 -8.79797 -8.72527 -8.25165 -8.22392 -7.53327 -5.89609 -2.40211 -0.25538 -0.05432 2.07718 2.42476 2.72682 3.18376 3.51444 3.60309 3.83585 3.99816 4.34500 4.37327 4.60049 4.65685 4.71804 4.77014 4.84573 4.89792 4.93936 5.08634 5.12452 5.23543 5.31344 5.47687 5.57464 5.65624 5.73838 5.87356 5.96825 5.98934 6.10240 6.18495 6.35427 6.43005 6.51851 6.69109 6.79097 7.10503 7.18169 7.60663 7.86345 8.11534 8.21044 8.71235 11.47185 Molecular weight = 321.14amu Principal moments of inertia in cm(-1) A = 0.017235 B = 0.003847 C = 0.003461 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1624.219988 B = 7276.426014 C = 8088.773749 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.497 6.497 2 C 0.557 3.443 3 C -0.117 4.117 4 C -0.053 4.053 5 C 0.224 3.776 6 O -0.548 6.548 7 O -0.634 6.634 8 C -0.077 4.077 9 C -0.121 4.121 10 C 0.159 3.841 11 F -0.100 7.100 12 N -0.596 5.596 13 C 0.094 3.906 14 C -0.133 4.133 15 C -0.116 4.116 16 C -0.090 4.090 17 C 0.006 3.994 18 C 0.051 3.949 19 N -0.387 5.387 20 N -0.197 5.197 21 N -0.200 5.200 22 N -0.391 5.391 23 C 0.121 3.879 24 H 0.179 0.821 25 H 0.355 0.645 26 H 0.319 0.681 27 H 0.175 0.825 28 H 0.179 0.821 29 H 0.081 0.919 30 H 0.079 0.921 31 H 0.067 0.933 32 H 0.077 0.923 33 H 0.070 0.930 34 H 0.067 0.933 35 H 0.075 0.925 36 H 0.072 0.928 37 H 0.068 0.932 38 H 0.075 0.925 39 H 0.107 0.893 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.966 15.537 2.530 23.886 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 -0.371 6.371 2 C 0.341 3.659 3 C -0.122 4.122 4 C -0.071 4.071 5 C 0.207 3.793 6 O -0.381 6.381 7 O -0.453 6.453 8 C -0.095 4.095 9 C -0.139 4.139 10 C 0.138 3.862 11 F -0.077 7.077 12 N -0.328 5.328 13 C -0.028 4.028 14 C -0.171 4.171 15 C -0.153 4.153 16 C -0.111 4.111 17 C -0.035 4.035 18 C -0.231 4.231 19 N -0.252 5.252 20 N -0.189 5.189 21 N -0.192 5.192 22 N -0.255 5.255 23 C 0.001 3.999 24 H 0.196 0.804 25 H 0.192 0.808 26 H 0.152 0.848 27 H 0.192 0.808 28 H 0.197 0.803 29 H 0.099 0.901 30 H 0.097 0.903 31 H 0.086 0.914 32 H 0.096 0.904 33 H 0.088 0.912 34 H 0.085 0.915 35 H 0.093 0.907 36 H 0.090 0.910 37 H 0.087 0.913 38 H 0.093 0.907 39 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges 15.906 14.960 2.405 21.968 hybrid contribution 1.605 0.570 0.572 1.797 sum 17.511 15.530 2.978 23.595 Atomic orbital electron populations 1.90964 1.12231 1.85946 1.47965 1.17647 0.87055 0.82597 0.78607 1.20097 0.98230 0.97690 0.96186 1.21303 0.90906 0.96340 0.98568 1.29228 0.80418 0.93035 0.76593 1.93431 1.62342 1.33588 1.48707 1.93989 1.63984 1.37961 1.49336 1.21675 0.96831 1.00786 0.90243 1.21177 0.95871 0.97060 0.99829 1.17915 0.88287 0.93127 0.86857 1.91697 1.61532 1.94189 1.60309 1.48148 1.07288 1.06173 1.71218 1.22074 0.79395 1.01397 0.99983 1.21909 1.00124 0.96723 0.98373 1.21618 0.95040 0.96121 1.02540 1.21532 0.93830 0.96883 0.98838 1.19353 0.88125 0.94835 1.01221 1.25170 0.97141 1.12041 0.88779 1.74602 0.96292 1.22581 1.31681 1.77933 1.20286 1.20965 0.99702 1.77929 1.07431 1.20794 1.12999 1.74587 1.02533 1.22895 1.25533 1.21990 0.98645 0.80839 0.98465 0.80413 0.80778 0.84823 0.80799 0.80343 0.90128 0.90257 0.91377 0.90404 0.91150 0.91461 0.90689 0.90984 0.91301 0.90717 0.87495 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 -0.50 -10.26 16.29 5.31 0.09 -10.17 16 2 C 0.56 8.57 6.91 -12.39 -0.09 8.49 16 3 C -0.12 -1.25 4.89 -104.95 -0.51 -1.76 16 4 C -0.05 -0.46 7.12 -38.85 -0.28 -0.73 16 5 C 0.22 1.77 9.79 -38.73 -0.38 1.39 16 6 O -0.55 -7.36 17.23 -57.73 -0.99 -8.35 16 7 O -0.63 -8.46 17.83 -57.73 -1.03 -9.49 16 8 C -0.08 -0.34 9.62 -39.19 -0.38 -0.71 16 9 C -0.12 -0.56 10.00 -39.62 -0.40 -0.96 16 10 C 0.16 1.46 7.28 -38.81 -0.28 1.18 16 11 F -0.10 -1.23 16.65 2.25 0.04 -1.20 16 12 N -0.60 -8.43 2.97 -173.66 -0.52 -8.94 16 13 C 0.09 0.92 5.52 -3.71 -0.02 0.90 16 14 C -0.13 -1.26 6.08 -26.61 -0.16 -1.42 16 15 C -0.12 -1.33 5.16 -26.69 -0.14 -1.47 16 16 C -0.09 -1.50 2.34 -90.27 -0.21 -1.71 16 17 C 0.01 0.12 5.32 -27.88 -0.15 -0.03 16 18 C 0.05 1.38 6.84 -156.72 -1.07 0.31 16 19 N -0.39 -11.58 11.97 32.44 0.39 -11.19 16 20 N -0.20 -6.39 13.47 60.35 0.81 -5.57 16 21 N -0.20 -6.48 13.47 60.35 0.81 -5.67 16 22 N -0.39 -11.85 12.43 32.44 0.40 -11.45 16 23 C 0.12 2.13 5.44 -3.49 -0.02 2.11 16 24 H 0.18 1.53 7.07 -52.48 -0.37 1.16 16 25 H 0.36 3.99 9.20 45.56 0.42 4.41 16 26 H 0.32 2.64 7.10 45.56 0.32 2.97 16 27 H 0.17 0.20 6.47 -52.49 -0.34 -0.14 16 28 H 0.18 0.26 8.06 -52.48 -0.42 -0.16 16 29 H 0.08 0.64 4.73 -51.93 -0.25 0.39 16 30 H 0.08 0.67 8.14 -51.93 -0.42 0.25 16 31 H 0.07 0.69 8.14 -51.93 -0.42 0.27 16 32 H 0.08 0.56 8.14 -51.93 -0.42 0.13 16 33 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 34 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 35 H 0.07 1.43 8.14 -51.93 -0.42 1.01 16 36 H 0.07 1.32 8.14 -51.93 -0.42 0.90 16 37 H 0.07 1.24 8.14 -51.93 -0.42 0.82 16 38 H 0.07 1.22 8.14 -51.93 -0.42 0.80 16 39 H 0.11 2.48 6.10 -51.93 -0.32 2.16 16 LS Contribution 336.63 15.07 5.07 5.07 Total: -1.00 -42.06 336.63 -3.76 -45.82 By element: Atomic # 1 Polarization: 20.34 SS G_CDS: -4.76 Total: 15.58 kcal Atomic # 6 Polarization: 9.64 SS G_CDS: -4.08 Total: 5.56 kcal Atomic # 7 Polarization: -44.72 SS G_CDS: 1.90 Total: -42.82 kcal Atomic # 8 Polarization: -26.08 SS G_CDS: -1.94 Total: -28.02 kcal Atomic # 9 Polarization: -1.23 SS G_CDS: 0.04 Total: -1.20 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -42.06 -3.76 -45.82 kcal The number of atoms in the molecule is 39 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. REAL300019886735.mol2 40 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 162.192 kcal (2) G-P(sol) polarization free energy of solvation -42.059 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.133 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.765 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.824 kcal (6) G-S(sol) free energy of system = (1) + (5) 116.369 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.18 seconds