Wall clock time and date at job start Mon Jan 13 2020 20:21:11 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 1.21582 * 1 3 3 N 1.34772 * 119.99601 * 2 1 4 4 C 1.39674 * 120.00458 * 354.50176 * 3 2 1 5 5 C 1.38695 * 120.12288 * 334.98571 * 4 3 2 6 6 C 1.38290 * 120.02957 * 179.97438 * 5 4 3 7 7 Cl 1.73602 * 119.85986 * 180.02562 * 6 5 4 8 8 C 1.38487 * 120.28666 * 0.02673 * 6 5 4 9 9 C 1.38054 * 120.24833 * 359.95430 * 8 6 5 10 10 C 1.39202 * 119.96631 * 359.76807 * 9 8 6 11 11 C 1.48396 * 120.13962 * 180.27974 * 10 9 8 12 12 N 1.32879 * 126.66294 * 179.97438 * 11 10 9 13 13 N 1.28928 * 107.54475 * 179.83165 * 12 11 10 14 14 N 1.28732 * 109.11810 * 0.43370 * 13 12 11 15 15 N 1.28926 * 109.11434 * 359.72564 * 14 13 12 16 16 C 1.47684 * 120.00156 * 180.27188 * 2 1 3 17 17 C 1.39293 * 120.10755 * 179.72079 * 16 2 1 18 18 C 1.39151 * 119.75503 * 179.77250 * 17 16 2 19 Xx 1.56995 * 120.01542 * 180.25270 * 18 17 16 20 19 O 1.42001 * 120.00048 * 180.25295 * 19 18 17 21 20 O 1.42000 * 120.00126 * 0.25291 * 19 18 17 22 21 C 1.39623 * 119.97169 * 0.50813 * 18 17 16 23 22 C 1.37898 * 120.21496 * 359.74561 * 22 18 17 24 23 C 1.38475 * 120.25225 * 0.02562 * 23 22 18 25 24 F 1.35106 * 119.99326 * 179.97438 * 24 23 22 26 25 H 0.97007 * 119.99986 * 174.50605 * 3 2 1 27 26 H 1.08005 * 119.98726 * 359.97438 * 5 4 3 28 27 H 1.07995 * 119.87473 * 179.97438 * 8 6 5 29 28 H 1.07999 * 120.01336 * 180.02562 * 9 8 6 30 29 H 1.08003 * 120.12622 * 0.02679 * 17 16 2 31 30 H 0.96695 * 113.99951 * 179.97438 * 20 19 18 32 31 H 0.96701 * 113.99807 * 179.97438 * 21 19 18 33 32 H 1.07991 * 119.89115 * 179.72053 * 22 18 17 34 33 H 1.08007 * 119.87216 * 179.97438 * 23 22 18 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 1.2158 0.0000 0.0000 3 7 1.8896 1.1672 0.0000 4 6 1.1961 2.3741 -0.1159 5 6 -0.0468 2.4064 -0.7307 6 6 -0.7320 3.6022 -0.8439 7 17 -2.2877 3.6375 -1.6136 8 6 -0.1826 4.7718 -0.3459 9 6 1.0535 4.7530 0.2685 10 6 1.7498 3.5541 0.3933 11 6 3.0760 3.5284 1.0586 12 7 3.8483 2.4638 1.2478 13 7 4.9135 2.8596 1.8567 14 7 4.8341 4.1276 2.0640 15 7 3.7194 4.5646 1.5859 16 6 1.9543 -1.2789 -0.0061 17 6 3.3472 -1.2815 -0.0120 18 6 4.0356 -2.4908 -0.0129 19 8 6.3076 -3.7351 -0.0198 20 8 6.3233 -1.2757 -0.0077 21 6 3.3295 -3.6953 -0.0186 22 6 1.9505 -3.6914 -0.0181 23 6 1.2563 -2.4933 -0.0124 24 9 -0.0948 -2.4955 -0.0125 25 1 2.8563 1.1692 0.0804 26 1 -0.4797 1.4972 -1.1212 27 1 -0.7233 5.7021 -0.4383 28 1 1.4782 5.6673 0.6559 29 1 3.8910 -0.3484 -0.0117 30 1 7.2699 -3.6401 -0.0201 31 1 7.2844 -1.3829 -0.0082 32 1 3.8650 -4.6331 -0.0239 33 1 1.4099 -4.6264 -0.0230 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). 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 REAL300019922055.mol2 34 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 20:21:11 Heat of formation + Delta-G solvation = 152.297708 kcal Electronic energy + Delta-G solvation = -29333.019968 eV Core-core repulsion = 24572.405696 eV Total energy + Delta-G solvation = -4760.614272 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.052 amu Computer time = 1.55 seconds Orbital eigenvalues (eV) -49.50351 -41.48793 -40.84946 -39.45268 -38.20051 -36.35565 -34.77297 -32.61742 -32.13461 -31.74830 -31.51436 -30.97317 -30.76904 -29.62207 -28.33248 -25.10053 -23.55356 -23.23078 -22.36030 -20.74288 -20.49073 -20.14664 -18.61731 -17.62017 -17.47305 -16.78852 -16.39517 -16.05930 -15.40802 -15.24677 -15.05848 -14.83658 -14.53212 -14.45319 -14.32655 -14.04938 -13.92538 -13.81708 -13.50470 -13.33138 -13.08270 -12.68643 -12.30504 -11.86966 -11.74894 -11.45552 -10.85873 -10.54188 -10.33489 -10.32242 -10.20991 -10.11093 -9.97365 -9.70120 -9.33783 -9.10880 -8.95296 -8.80660 -8.76734 -8.19702 -7.33287 -5.28880 -2.17705 -0.26868 0.08018 1.21253 1.47296 2.16210 2.27510 2.76694 2.95145 3.26749 3.62476 3.63262 3.73864 3.93837 4.17411 4.23964 4.49823 4.58904 4.85078 4.92999 5.01687 5.08384 5.12231 5.26506 5.38111 5.49967 5.58358 5.61415 5.99961 6.20826 6.34947 6.47934 6.53290 7.01751 7.11503 7.34935 7.41658 7.58564 7.62587 7.66898 7.95579 8.18717 10.93843 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.008908 B = 0.004601 C = 0.003150 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3142.542303 B = 6084.647503 C = 8885.523832 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.501 6.501 2 C 0.559 3.441 3 N -0.637 5.637 4 C 0.165 3.835 5 C -0.123 4.123 6 C -0.026 4.026 7 Cl -0.078 7.078 8 C -0.123 4.123 9 C -0.071 4.071 10 C 0.024 3.976 11 C 0.083 3.917 12 N -0.391 5.391 13 N -0.172 5.172 14 N -0.180 5.180 15 N -0.360 5.360 16 C -0.130 4.130 17 C -0.047 4.047 18 C 0.286 3.714 19 O -0.682 6.682 20 O -0.599 6.599 21 C -0.053 4.053 22 C -0.126 4.126 23 C 0.175 3.825 24 F -0.091 7.091 25 H 0.432 0.568 26 H 0.156 0.844 27 H 0.134 0.866 28 H 0.145 0.855 29 H 0.188 0.812 30 H 0.332 0.668 31 H 0.342 0.658 32 H 0.184 0.816 33 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.077 -11.111 -6.849 16.490 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 -0.377 6.377 2 C 0.346 3.654 3 N -0.287 5.287 4 C 0.068 3.932 5 C -0.143 4.143 6 C -0.054 4.054 7 Cl -0.050 7.050 8 C -0.143 4.143 9 C -0.092 4.092 10 C 0.018 3.982 11 C -0.195 4.195 12 N -0.258 5.258 13 N -0.163 5.163 14 N -0.172 5.172 15 N -0.224 5.224 16 C -0.135 4.135 17 C -0.065 4.065 18 C 0.273 3.727 19 O -0.510 6.510 20 O -0.427 6.427 21 C -0.071 4.071 22 C -0.145 4.145 23 C 0.154 3.846 24 F -0.068 7.068 25 H 0.280 0.720 26 H 0.173 0.827 27 H 0.152 0.848 28 H 0.163 0.837 29 H 0.205 0.795 30 H 0.167 0.833 31 H 0.178 0.822 32 H 0.201 0.799 33 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges -11.447 -11.148 -6.381 17.205 hybrid contribution 1.747 0.060 -0.256 1.767 sum -9.699 -11.088 -6.637 16.157 Atomic orbital electron populations 1.90844 1.12031 1.86521 1.48316 1.17599 0.86987 0.82926 0.77917 1.43759 1.13390 1.03074 1.68476 1.17364 0.92770 0.84730 0.98372 1.21016 0.94132 0.98349 1.00828 1.20592 0.88257 0.94801 1.01789 1.98336 1.27634 1.98859 1.80131 1.20913 0.96021 0.97036 1.00303 1.20974 0.93051 0.97622 0.97567 1.17488 0.91640 0.92185 0.96839 1.23579 0.97660 0.89581 1.08673 1.74114 1.02554 1.28789 1.20330 1.77975 1.15798 1.06886 1.15636 1.78015 1.13017 1.05385 1.20738 1.74904 1.03314 1.28902 1.15319 1.19882 0.89353 0.94622 1.09617 1.21697 0.90018 1.00832 0.93968 1.28441 0.45784 0.92100 1.06343 1.93491 1.22705 1.34845 1.99980 1.93531 1.23778 1.25427 1.99976 1.21483 0.90562 0.99491 0.95517 1.21069 0.89967 0.98687 1.04745 1.17898 0.78712 0.92272 0.95719 1.91700 1.26082 1.97023 1.92006 0.72036 0.82681 0.84810 0.83722 0.79502 0.83291 0.82153 0.79928 0.79946 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -8.67 12.50 5.29 0.07 -8.60 16 2 C 0.56 8.93 7.57 -12.40 -0.09 8.84 16 3 N -0.64 -11.52 4.95 -10.60 -0.05 -11.57 16 4 C 0.17 3.16 6.43 -83.48 -0.54 2.62 16 5 C -0.12 -2.09 8.48 -39.39 -0.33 -2.42 16 6 C -0.03 -0.41 6.32 -39.47 -0.25 -0.66 16 7 Cl -0.08 -1.06 28.95 -51.86 -1.50 -2.56 16 8 C -0.12 -1.87 9.81 -39.56 -0.39 -2.26 16 9 C -0.07 -1.28 9.69 -39.29 -0.38 -1.66 16 10 C 0.02 0.51 5.89 -104.72 -0.62 -0.10 16 11 C 0.08 2.11 7.88 -156.42 -1.23 0.88 16 12 N -0.39 -10.31 9.58 32.13 0.31 -10.00 16 13 N -0.17 -4.98 13.45 60.35 0.81 -4.16 16 14 N -0.18 -5.28 13.45 60.35 0.81 -4.47 16 15 N -0.36 -9.96 12.15 32.13 0.39 -9.57 16 16 C -0.13 -1.63 5.87 -104.96 -0.62 -2.25 16 17 C -0.05 -0.61 9.23 -38.85 -0.36 -0.97 16 18 C 0.29 3.54 9.79 -38.73 -0.38 3.16 16 19 O -0.68 -11.63 17.23 -57.73 -0.99 -12.62 16 20 O -0.60 -11.53 17.23 -57.73 -0.99 -12.53 16 21 C -0.05 -0.42 9.74 -39.19 -0.38 -0.80 16 22 C -0.13 -0.78 10.00 -39.62 -0.40 -1.17 16 23 C 0.17 1.71 7.29 -38.81 -0.28 1.42 16 24 F -0.09 -1.02 15.54 2.25 0.03 -0.98 16 25 H 0.43 8.26 4.01 -40.82 -0.16 8.09 16 26 H 0.16 2.60 5.79 -52.48 -0.30 2.30 16 27 H 0.13 1.64 8.06 -52.49 -0.42 1.22 16 28 H 0.15 2.56 7.88 -52.49 -0.41 2.14 16 29 H 0.19 2.89 6.12 -52.48 -0.32 2.57 16 30 H 0.33 4.80 8.90 45.56 0.41 5.21 16 31 H 0.34 5.42 8.90 45.56 0.41 5.83 16 32 H 0.18 1.17 7.76 -52.49 -0.41 0.77 16 33 H 0.18 0.42 8.06 -52.48 -0.42 -0.01 16 LS Contribution 324.52 15.07 4.89 4.89 Total: -1.00 -35.31 324.52 -4.12 -39.43 By element: Atomic # 1 Polarization: 29.77 SS G_CDS: -1.64 Total: 28.13 kcal Atomic # 6 Polarization: 10.87 SS G_CDS: -6.25 Total: 4.62 kcal Atomic # 7 Polarization: -42.04 SS G_CDS: 2.27 Total: -39.78 kcal Atomic # 8 Polarization: -31.83 SS G_CDS: -1.92 Total: -33.75 kcal Atomic # 9 Polarization: -1.02 SS G_CDS: 0.03 Total: -0.98 kcal Atomic # 17 Polarization: -1.06 SS G_CDS: -1.50 Total: -2.56 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -35.31 -4.12 -39.43 kcal The number of atoms in the molecule is 33 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. REAL300019922055.mol2 34 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 191.731 kcal (2) G-P(sol) polarization free energy of solvation -35.312 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.418 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.121 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.433 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.298 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.55 seconds