Wall clock time and date at job start Mon Jan 13 2020 18:51:22 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 1.21564 * 1 3 3 N 1.34778 * 120.00323 * 2 1 4 4 C 1.46503 * 119.99930 * 359.97438 * 3 2 1 5 5 C 1.50698 * 109.47086 * 85.00003 * 4 3 2 6 6 N 1.32506 * 126.60260 * 44.68820 * 5 4 3 7 7 N 1.28942 * 107.59152 * 179.86747 * 6 5 4 8 8 N 1.28756 * 109.00703 * 0.40431 * 7 6 5 9 9 N 1.28931 * 109.01118 * 359.74432 * 8 7 6 10 10 C 1.50697 * 109.47172 * 205.00280 * 4 3 2 11 11 C 1.38222 * 119.97678 * 140.00064 * 10 4 3 12 12 C 1.38260 * 120.06233 * 180.02562 * 11 10 4 13 13 C 1.38273 * 120.01120 * 0.25925 * 12 11 10 14 14 Cl 1.73599 * 120.02609 * 179.72382 * 13 12 11 15 15 C 1.38598 * 119.94982 * 359.41772 * 13 12 11 16 16 F 1.35103 * 120.02891 * 180.27917 * 15 13 12 17 17 C 1.38239 * 119.97383 * 319.97556 * 10 4 3 18 18 C 1.47722 * 119.99877 * 179.97438 * 2 1 3 19 19 C 1.39285 * 120.10242 * 179.72799 * 18 2 1 20 20 C 1.39156 * 119.74971 * 179.72657 * 19 18 2 21 Xx 1.56997 * 120.01192 * 180.27480 * 20 19 18 22 21 O 1.42001 * 119.99988 * 180.29721 * 21 20 19 23 22 O 1.41999 * 120.00022 * 0.29462 * 21 20 19 24 23 C 1.39610 * 119.97156 * 0.56744 * 20 19 18 25 24 C 1.37896 * 120.22022 * 359.70731 * 24 20 19 26 25 C 1.38486 * 120.24133 * 359.97438 * 25 24 20 27 26 F 1.35101 * 119.98337 * 180.02562 * 26 25 24 28 27 H 0.96993 * 120.00550 * 179.97438 * 3 2 1 29 28 H 1.09012 * 109.46888 * 325.00097 * 4 3 2 30 29 H 1.08002 * 119.96676 * 359.97438 * 11 10 4 31 30 H 1.08002 * 119.99108 * 179.97438 * 12 11 10 32 31 H 1.07999 * 120.00941 * 359.97438 * 17 10 4 33 32 H 1.07996 * 120.12758 * 359.97438 * 19 18 2 34 33 H 0.96697 * 113.99909 * 179.97438 * 22 21 20 35 34 H 0.96707 * 113.99782 * 180.02562 * 23 21 20 36 35 H 1.08004 * 119.89415 * 179.67927 * 24 20 19 37 36 H 1.07995 * 119.88086 * 179.97438 * 25 24 20 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 7 1.8896 1.1672 0.0000 4 6 1.1571 2.4360 -0.0006 5 6 0.7982 2.8094 1.4146 6 7 1.5928 2.7494 2.4733 7 7 0.9152 3.1551 3.4926 8 7 -0.2763 3.4584 3.1103 9 7 -0.3745 3.2556 1.8408 10 6 2.0214 3.5146 -0.6010 11 6 1.4636 4.4566 -1.4449 12 6 2.2550 5.4467 -1.9971 13 6 3.6068 5.4923 -1.7098 14 17 4.6021 6.7310 -2.4087 15 6 4.1653 4.5520 -0.8584 16 9 5.4848 4.5985 -0.5721 17 6 3.3713 3.5616 -0.3069 18 6 1.9542 -1.2793 0.0006 19 6 3.3471 -1.2819 -0.0051 20 6 4.0354 -2.4912 0.0012 21 8 6.3075 -3.7355 0.0014 22 8 6.3232 -1.2760 0.0013 23 6 3.3293 -3.6956 0.0013 24 6 1.9504 -3.6918 0.0012 25 6 1.2563 -2.4934 0.0015 26 9 -0.0948 -2.4957 0.0019 27 1 2.8595 1.1672 0.0004 28 1 0.2466 2.3296 -0.5904 29 1 0.4088 4.4186 -1.6737 30 1 1.8181 6.1819 -2.6567 31 1 3.8063 2.8258 0.3532 32 1 3.8908 -0.3488 -0.0104 33 1 7.2698 -3.6405 0.0011 34 1 7.2843 -1.3833 0.0010 35 1 3.8649 -4.6335 0.0010 36 1 1.4097 -4.6266 0.0008 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300019764243.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 18:51:22 Heat of formation + Delta-G solvation = 105.015699 kcal Electronic energy + Delta-G solvation = -33857.591522 eV Core-core repulsion = 28469.935354 eV Total energy + Delta-G solvation = -5387.656168 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 381.058 amu Computer time = 2.06 seconds Orbital eigenvalues (eV) -49.50315 -48.92639 -41.26749 -40.56406 -39.48391 -38.65066 -36.74727 -35.21285 -32.96344 -32.27063 -31.68319 -31.13410 -30.85201 -30.82727 -30.62575 -29.51668 -26.37976 -24.69389 -23.33486 -22.93452 -22.05942 -20.98434 -20.58191 -19.66659 -18.86890 -17.90669 -17.43585 -16.98707 -16.60454 -16.43500 -16.37012 -15.79632 -15.52899 -15.37370 -15.22208 -15.13975 -14.50458 -14.34935 -14.21667 -14.17945 -13.96302 -13.92458 -13.79391 -13.31382 -13.24880 -13.06202 -12.88268 -12.41261 -12.18353 -11.99439 -11.54443 -11.42379 -11.00580 -10.43281 -10.36479 -10.31991 -10.27416 -10.15372 -9.77701 -9.48654 -9.13631 -9.08878 -8.91261 -8.61878 -8.49088 -8.45044 -7.82304 -5.47947 -2.33329 -0.29820 -0.03321 0.85108 1.04649 1.90958 2.06497 2.68120 3.02273 3.21108 3.35817 3.48780 3.65210 3.84437 3.94342 4.09877 4.20098 4.45361 4.50958 4.56588 4.72965 4.80185 4.93578 4.96761 5.03422 5.13221 5.22853 5.38990 5.44979 5.52159 5.59303 5.76087 5.88230 5.95376 6.17146 6.40372 6.61061 7.15242 7.26838 7.39681 7.45436 7.85332 7.86884 7.99620 8.45463 11.22655 Molecular weight = 381.06amu Principal moments of inertia in cm(-1) A = 0.007329 B = 0.003463 C = 0.002712 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3819.318648 B = 8083.806297 C =10320.472760 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.494 6.494 2 C 0.565 3.435 3 N -0.700 5.700 4 C 0.305 3.695 5 C 0.036 3.964 6 N -0.372 5.372 7 N -0.192 5.192 8 N -0.191 5.191 9 N -0.366 5.366 10 C -0.041 4.041 11 C -0.098 4.098 12 C -0.081 4.081 13 C -0.076 4.076 14 Cl -0.057 7.057 15 C 0.112 3.888 16 F -0.126 7.126 17 C -0.123 4.123 18 C -0.123 4.123 19 C -0.051 4.051 20 C 0.294 3.706 21 O -0.667 6.667 22 O -0.639 6.639 23 C -0.057 4.057 24 C -0.121 4.121 25 C 0.176 3.824 26 F -0.087 7.087 27 H 0.399 0.601 28 H 0.116 0.884 29 H 0.146 0.854 30 H 0.145 0.855 31 H 0.146 0.854 32 H 0.181 0.819 33 H 0.335 0.665 34 H 0.339 0.661 35 H 0.184 0.816 36 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.344 -8.403 -13.839 17.049 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 -0.368 6.368 2 C 0.349 3.651 3 N -0.353 5.353 4 C 0.198 3.802 5 C -0.246 4.246 6 N -0.237 5.237 7 N -0.183 5.183 8 N -0.183 5.183 9 N -0.232 5.232 10 C -0.043 4.043 11 C -0.116 4.116 12 C -0.100 4.100 13 C -0.103 4.103 14 Cl -0.028 7.028 15 C 0.092 3.908 16 F -0.105 7.105 17 C -0.143 4.143 18 C -0.128 4.128 19 C -0.070 4.070 20 C 0.282 3.718 21 O -0.496 6.496 22 O -0.468 6.468 23 C -0.074 4.074 24 C -0.140 4.140 25 C 0.155 3.845 26 F -0.065 7.065 27 H 0.236 0.764 28 H 0.134 0.866 29 H 0.163 0.837 30 H 0.163 0.837 31 H 0.164 0.836 32 H 0.198 0.802 33 H 0.170 0.830 34 H 0.175 0.825 35 H 0.201 0.799 36 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges 2.782 -7.973 -12.824 15.355 hybrid contribution 3.210 -0.006 -0.523 3.253 sum 5.992 -7.978 -13.347 16.664 Atomic orbital electron populations 1.90946 1.11897 1.86225 1.47744 1.17386 0.87126 0.82500 0.78082 1.45818 1.10273 1.05068 1.74093 1.17385 0.93226 0.78811 0.90818 1.25217 0.91619 1.11960 0.95850 1.74713 1.30634 1.21726 0.96668 1.77951 1.00368 1.17376 1.22635 1.77967 1.14822 1.21501 1.03965 1.74790 1.22793 1.19703 1.05875 1.19774 0.92820 0.96851 0.94876 1.21051 1.00832 0.93641 0.96114 1.20905 0.90356 0.98852 0.99867 1.20972 0.93293 0.94327 1.01754 1.98370 1.69425 1.52123 1.82911 1.17282 0.78712 0.96547 0.98245 1.91541 1.31057 1.95912 1.91977 1.20930 0.93665 0.99064 1.00619 1.20141 0.89104 0.95303 1.08231 1.21518 0.89836 1.00051 0.95554 1.28390 0.43899 0.92364 1.07195 1.93487 1.23015 1.33140 1.99985 1.93495 1.23459 1.29847 1.99986 1.21476 0.90518 0.99483 0.95970 1.21114 0.89767 0.98869 1.04232 1.17961 0.78952 0.92328 0.95265 1.91724 1.25943 1.96992 1.91819 0.76371 0.86576 0.83671 0.83713 0.83616 0.80216 0.83013 0.82546 0.79861 0.79804 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 -0.49 -9.74 14.99 5.31 0.08 -9.66 16 2 C 0.57 9.01 7.73 -12.38 -0.10 8.91 16 3 N -0.70 -11.04 4.96 -57.05 -0.28 -11.32 16 4 C 0.30 5.66 2.71 -70.24 -0.19 5.47 16 5 C 0.04 0.89 7.16 -155.99 -1.12 -0.23 16 6 N -0.37 -10.20 12.45 32.58 0.41 -9.79 16 7 N -0.19 -5.81 13.46 60.35 0.81 -4.99 16 8 N -0.19 -5.83 13.46 60.35 0.81 -5.02 16 9 N -0.37 -10.44 12.45 32.58 0.41 -10.03 16 10 C -0.04 -0.66 4.94 -104.63 -0.52 -1.17 16 11 C -0.10 -1.33 9.67 -39.58 -0.38 -1.71 16 12 C -0.08 -1.00 9.83 -39.56 -0.39 -1.39 16 13 C -0.08 -1.04 6.33 -39.44 -0.25 -1.29 16 14 Cl -0.06 -0.71 28.62 -51.86 -1.48 -2.20 16 15 C 0.11 1.70 7.28 -39.39 -0.29 1.41 16 16 F -0.13 -1.97 16.84 2.25 0.04 -1.93 16 17 C -0.12 -1.93 9.03 -39.52 -0.36 -2.28 16 18 C -0.12 -1.43 5.87 -104.96 -0.62 -2.05 16 19 C -0.05 -0.53 9.24 -38.85 -0.36 -0.89 16 20 C 0.29 3.06 9.79 -38.73 -0.38 2.68 16 21 O -0.67 -10.17 17.23 -57.73 -0.99 -11.17 16 22 O -0.64 -10.26 17.23 -57.73 -0.99 -11.26 16 23 C -0.06 -0.39 9.74 -39.19 -0.38 -0.77 16 24 C -0.12 -0.70 10.00 -39.62 -0.40 -1.10 16 25 C 0.18 1.73 7.29 -38.81 -0.28 1.44 16 26 F -0.09 -1.07 15.54 2.25 0.03 -1.04 16 27 H 0.40 5.31 4.90 -40.82 -0.20 5.11 16 28 H 0.12 2.13 7.44 -51.92 -0.39 1.75 16 29 H 0.15 1.73 8.03 -52.49 -0.42 1.30 16 30 H 0.15 1.37 8.06 -52.49 -0.42 0.94 16 31 H 0.15 2.24 6.92 -52.49 -0.36 1.88 16 32 H 0.18 1.86 6.10 -52.49 -0.32 1.54 16 33 H 0.33 4.20 8.90 45.56 0.41 4.61 16 34 H 0.34 4.43 8.90 45.56 0.41 4.83 16 35 H 0.18 0.99 7.76 -52.48 -0.41 0.58 16 36 H 0.18 0.39 8.06 -52.49 -0.42 -0.03 16 LS Contribution 358.90 15.07 5.41 5.41 Total: -1.00 -39.58 358.90 -3.89 -43.47 By element: Atomic # 1 Polarization: 24.64 SS G_CDS: -2.13 Total: 22.51 kcal Atomic # 6 Polarization: 13.03 SS G_CDS: -6.00 Total: 7.03 kcal Atomic # 7 Polarization: -43.31 SS G_CDS: 2.15 Total: -41.16 kcal Atomic # 8 Polarization: -30.18 SS G_CDS: -1.91 Total: -32.09 kcal Atomic # 9 Polarization: -3.05 SS G_CDS: 0.07 Total: -2.97 kcal Atomic # 17 Polarization: -0.71 SS G_CDS: -1.48 Total: -2.20 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -39.58 -3.89 -43.47 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. REAL300019764243.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 148.484 kcal (2) G-P(sol) polarization free energy of solvation -39.576 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 108.909 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.893 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.469 kcal (6) G-S(sol) free energy of system = (1) + (5) 105.016 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.06 seconds