Wall clock time and date at job start Mon Jan 13 2020 14:51:20 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 1.21569 * 1 3 3 N 1.34776 * 120.00224 * 2 1 4 4 C 1.46500 * 119.99837 * 359.97438 * 3 2 1 5 5 C 1.50705 * 112.84797 * 48.80880 * 4 3 2 6 6 N 1.32104 * 126.53173 * 134.35163 * 5 4 3 7 7 N 1.28944 * 107.63423 * 179.86833 * 6 5 4 8 8 N 1.28783 * 108.89729 * 0.39979 * 7 6 5 9 9 N 1.28943 * 108.88926 * 359.74717 * 8 7 6 10 10 C 1.53775 * 113.61809 * 277.49622 * 4 3 2 11 11 C 1.53777 * 87.08303 * 270.88744 * 10 4 3 12 12 C 1.53776 * 87.08214 * 334.56566 * 11 10 4 13 13 C 1.47713 * 119.99673 * 179.97438 * 2 1 3 14 14 C 1.39288 * 120.10654 * 179.97438 * 13 2 1 15 15 C 1.39147 * 119.75479 * 180.02562 * 14 13 2 16 Xx 1.57003 * 120.01200 * 180.02562 * 15 14 13 17 16 O 1.41999 * 120.00115 * 359.97438 * 16 15 14 18 17 O 1.42001 * 119.99889 * 179.97438 * 16 15 14 19 18 C 1.39616 * 119.97634 * 0.27346 * 15 14 13 20 19 C 1.37897 * 120.21195 * 359.44403 * 19 15 14 21 20 C 1.38489 * 120.24605 * 0.56153 * 20 19 15 22 21 F 1.35095 * 119.98664 * 179.73651 * 21 20 19 23 22 H 0.97001 * 119.99794 * 180.02562 * 3 2 1 24 23 H 1.09007 * 113.61057 * 25.43941 * 10 4 3 25 24 H 1.08999 * 113.61705 * 156.33291 * 10 4 3 26 25 H 1.09000 * 113.61314 * 220.01757 * 11 10 4 27 26 H 1.09001 * 113.61746 * 89.12045 * 11 10 4 28 27 H 1.09003 * 113.61291 * 270.88544 * 12 11 10 29 28 H 1.08992 * 113.61600 * 139.98043 * 12 11 10 30 29 H 1.07998 * 120.11910 * 359.97438 * 14 13 2 31 30 H 0.96700 * 114.00257 * 180.02562 * 17 16 15 32 31 H 0.96700 * 113.99794 * 179.97438 * 18 16 15 33 32 H 1.07996 * 119.89387 * 179.72919 * 19 15 14 34 33 H 1.08001 * 119.87663 * 180.27625 * 20 19 15 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 7 1.8896 1.1672 0.0000 4 6 1.1571 2.4359 -0.0006 5 6 0.0721 2.4856 1.0441 6 7 -0.1772 3.4843 1.8722 7 7 -1.1820 3.1429 2.6046 8 7 -1.5623 1.9601 2.2658 9 7 -0.8075 1.5366 1.3101 10 6 0.6904 2.8772 -1.3978 11 6 2.0426 3.5965 -1.5361 12 6 2.0695 3.6739 -0.0005 13 6 1.9542 -1.2793 0.0006 14 6 3.3471 -1.2819 0.0000 15 6 4.0353 -2.4913 0.0000 16 8 6.3232 -1.2762 -0.0005 17 8 6.3074 -3.7356 0.0006 18 6 3.3293 -3.6957 -0.0052 19 6 1.9503 -3.6918 0.0012 20 6 1.2562 -2.4934 0.0011 21 9 -0.0948 -2.4957 0.0020 22 1 2.8596 1.1671 -0.0004 23 1 0.5620 2.0505 -2.0965 24 1 -0.1641 3.5536 -1.3793 25 1 1.9717 4.5700 -2.0212 26 1 2.8296 2.9698 -1.9556 27 1 1.5920 4.5682 0.4000 28 1 3.0544 3.4904 0.4288 29 1 3.8908 -0.3488 -0.0012 30 1 7.2842 -1.3834 -0.0009 31 1 7.2697 -3.6407 0.0002 32 1 3.8648 -4.6336 -0.0096 33 1 1.4096 -4.6267 0.0016 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019866957.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 14:51:20 Heat of formation + Delta-G solvation = 172.751796 kcal Electronic energy + Delta-G solvation = -25483.503927 eV Core-core repulsion = 21312.717205 eV Total energy + Delta-G solvation = -4170.786721 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.106 amu Computer time = 1.41 seconds Orbital eigenvalues (eV) -49.30388 -41.11115 -40.33161 -39.13064 -37.47996 -33.41712 -32.20837 -31.91032 -31.60394 -30.72147 -30.36403 -29.49480 -25.46810 -25.33024 -24.26872 -22.98029 -20.84665 -20.57827 -20.01140 -18.66448 -18.30506 -17.24071 -16.95265 -16.17768 -15.68042 -15.20439 -15.16726 -14.99370 -14.42793 -14.23912 -14.11523 -14.09919 -13.80380 -13.72142 -13.36123 -13.07634 -12.32205 -12.10916 -11.88122 -11.77816 -10.68471 -10.66497 -10.35912 -10.27160 -10.25849 -10.14749 -10.04484 -9.62627 -9.45288 -9.06642 -8.88633 -8.58253 -8.15034 -7.93465 -7.54514 -5.44583 -2.26527 -0.14134 0.06086 2.24747 2.96928 3.37093 3.41714 3.56884 3.77244 3.96031 4.29663 4.45662 4.67900 4.71586 4.81547 4.91995 5.03589 5.05455 5.08562 5.16921 5.29195 5.44080 5.66089 5.76429 5.95296 6.11584 6.24189 6.33624 6.35202 6.56251 6.97178 7.31779 7.50032 7.59219 7.64512 8.14498 8.20022 8.54546 8.80038 11.52880 Molecular weight = 293.11amu Principal moments of inertia in cm(-1) A = 0.016455 B = 0.005726 C = 0.004771 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1701.240418 B = 4888.485657 C = 5867.846853 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.411 6.411 2 C 0.531 3.469 3 N -0.703 5.703 4 C 0.267 3.733 5 C 0.044 3.956 6 N -0.384 5.384 7 N -0.203 5.203 8 N -0.210 5.210 9 N -0.329 5.329 10 C -0.128 4.128 11 C -0.144 4.144 12 C -0.122 4.122 13 C -0.114 4.114 14 C -0.058 4.058 15 C 0.298 3.702 16 O -0.656 6.656 17 O -0.672 6.672 18 C -0.064 4.064 19 C -0.121 4.121 20 C 0.174 3.826 21 F -0.083 7.083 22 H 0.394 0.606 23 H 0.067 0.933 24 H 0.088 0.912 25 H 0.070 0.930 26 H 0.077 0.923 27 H 0.108 0.892 28 H 0.067 0.933 29 H 0.180 0.820 30 H 0.335 0.665 31 H 0.333 0.667 32 H 0.183 0.817 33 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.369 -10.214 -9.161 17.198 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 -0.277 6.277 2 C 0.312 3.688 3 N -0.358 5.358 4 C 0.178 3.822 5 C -0.238 4.238 6 N -0.250 5.250 7 N -0.194 5.194 8 N -0.202 5.202 9 N -0.194 5.194 10 C -0.168 4.168 11 C -0.181 4.181 12 C -0.161 4.161 13 C -0.119 4.119 14 C -0.076 4.076 15 C 0.287 3.713 16 O -0.485 6.485 17 O -0.501 6.501 18 C -0.081 4.081 19 C -0.140 4.140 20 C 0.153 3.847 21 F -0.060 7.060 22 H 0.229 0.771 23 H 0.086 0.914 24 H 0.106 0.894 25 H 0.089 0.911 26 H 0.095 0.905 27 H 0.127 0.873 28 H 0.086 0.914 29 H 0.197 0.803 30 H 0.171 0.829 31 H 0.168 0.832 32 H 0.200 0.800 33 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 7.058 -10.171 -8.371 14.945 hybrid contribution 3.309 -0.110 -0.445 3.340 sum 10.366 -10.281 -8.816 17.055 Atomic orbital electron populations 1.91218 1.10383 1.84703 1.41373 1.17531 0.87877 0.82289 0.81090 1.45427 1.09035 1.04699 1.76633 1.18747 0.89327 0.82025 0.92117 1.24927 1.02328 0.93066 1.03463 1.74544 1.14075 1.28393 1.08001 1.77931 1.08971 1.09807 1.22728 1.78033 1.23849 1.07008 1.11301 1.75097 1.05298 1.27224 1.11744 1.23239 0.97409 1.00042 0.96095 1.22920 0.97768 1.00800 0.96632 1.23170 0.98958 0.98351 0.95606 1.20596 0.88652 0.96178 1.06457 1.21593 0.89832 0.99702 0.96483 1.28448 0.42272 0.92603 1.08022 1.93501 1.23142 1.31846 1.99986 1.93494 1.22888 1.33710 1.99986 1.21443 0.90481 0.99367 0.96850 1.21127 0.89586 0.98985 1.04253 1.18015 0.79208 0.92315 0.95143 1.91754 1.25681 1.96956 1.91658 0.77100 0.91411 0.89377 0.91145 0.90463 0.87324 0.91407 0.80317 0.82932 0.83183 0.79992 0.79884 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 -0.41 -9.43 11.63 5.30 0.06 -9.37 16 2 C 0.53 9.51 7.48 -12.39 -0.09 9.42 16 3 N -0.70 -11.79 5.17 -48.90 -0.25 -12.04 16 4 C 0.27 5.34 1.14 -132.16 -0.15 5.19 16 5 C 0.04 1.20 7.02 -156.73 -1.10 0.10 16 6 N -0.38 -11.33 11.68 32.44 0.38 -10.95 16 7 N -0.20 -6.49 13.47 60.35 0.81 -5.68 16 8 N -0.21 -6.78 13.47 60.35 0.81 -5.96 16 9 N -0.33 -9.91 8.71 32.44 0.28 -9.63 16 10 C -0.13 -2.26 7.43 -25.92 -0.19 -2.45 16 11 C -0.14 -1.96 7.99 -25.92 -0.21 -2.17 16 12 C -0.12 -2.02 7.22 -25.92 -0.19 -2.21 16 13 C -0.11 -1.47 5.87 -104.96 -0.62 -2.09 16 14 C -0.06 -0.63 9.24 -38.85 -0.36 -0.99 16 15 C 0.30 3.28 9.79 -38.73 -0.38 2.90 16 16 O -0.66 -10.63 17.23 -57.73 -0.99 -11.62 16 17 O -0.67 -10.58 17.23 -57.73 -0.99 -11.58 16 18 C -0.06 -0.49 9.74 -39.19 -0.38 -0.87 16 19 C -0.12 -0.85 10.00 -39.61 -0.40 -1.24 16 20 C 0.17 1.98 7.29 -38.81 -0.28 1.70 16 21 F -0.08 -1.21 15.54 2.25 0.03 -1.18 16 22 H 0.39 5.07 6.66 -40.82 -0.27 4.80 16 23 H 0.07 1.15 8.14 -51.92 -0.42 0.73 16 24 H 0.09 1.70 8.10 -51.93 -0.42 1.28 16 25 H 0.07 0.86 8.14 -51.93 -0.42 0.43 16 26 H 0.08 0.89 8.14 -51.93 -0.42 0.47 16 27 H 0.11 2.00 7.62 -51.93 -0.40 1.61 16 28 H 0.07 0.97 8.12 -51.93 -0.42 0.55 16 29 H 0.18 1.85 6.10 -52.49 -0.32 1.53 16 30 H 0.34 4.42 8.90 45.56 0.41 4.83 16 31 H 0.33 4.32 8.90 45.56 0.41 4.72 16 32 H 0.18 1.14 7.76 -52.49 -0.41 0.73 16 33 H 0.18 0.63 8.06 -52.49 -0.42 0.20 16 LS Contribution 298.98 15.07 4.51 4.51 Total: -1.00 -41.53 298.98 -2.82 -44.34 By element: Atomic # 1 Polarization: 24.99 SS G_CDS: -3.12 Total: 21.87 kcal Atomic # 6 Polarization: 11.64 SS G_CDS: -4.35 Total: 7.29 kcal Atomic # 7 Polarization: -46.30 SS G_CDS: 2.03 Total: -44.26 kcal Atomic # 8 Polarization: -30.65 SS G_CDS: -1.93 Total: -32.57 kcal Atomic # 9 Polarization: -1.21 SS G_CDS: 0.03 Total: -1.18 kcal Total LS contribution 4.51 Total: 4.51 kcal Total: -41.53 -2.82 -44.34 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. REAL300019866957.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 217.097 kcal (2) G-P(sol) polarization free energy of solvation -41.529 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 175.568 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.816 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.345 kcal (6) G-S(sol) free energy of system = (1) + (5) 172.752 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.41 seconds