Wall clock time and date at job start Mon Jan 13 2020 19:18:00 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 C 2 2 C 1.53005 * 1 3 3 C 1.52999 * 109.47090 * 2 1 4 4 C 1.53001 * 109.46740 * 180.02562 * 3 2 1 5 5 C 1.53005 * 109.46584 * 184.99709 * 4 3 2 6 6 N 1.46492 * 109.47407 * 59.99703 * 3 2 1 7 7 C 1.34777 * 119.99989 * 60.00010 * 6 3 2 8 8 O 1.21273 * 120.00422 * 0.02562 * 7 6 3 9 9 C 1.50701 * 119.99839 * 179.97438 * 7 6 3 10 10 C 1.53003 * 109.47014 * 180.02562 * 9 7 6 11 11 O 1.42659 * 109.50015 * 294.22510 * 10 9 7 12 Xx 1.42024 * 108.84302 * 240.00004 * 11 10 9 13 12 O 1.41996 * 126.49638 * 179.97438 * 12 11 10 14 13 C 1.57034 * 107.02886 * 0.03709 * 12 11 10 15 14 C 1.39045 * 132.97399 * 179.97438 * 14 12 11 16 15 C 1.38113 * 119.70647 * 180.02562 * 15 14 12 17 16 C 1.38347 * 120.05880 * 359.97438 * 16 15 14 18 17 C 1.38411 * 120.38167 * 0.02975 * 17 16 15 19 18 C 1.37936 * 120.07345 * 359.97438 * 18 17 16 20 19 C 1.50698 * 109.46657 * 299.99513 * 3 2 1 21 20 N 1.32105 * 126.53451 * 180.02562 * 20 3 2 22 21 N 1.28944 * 107.64313 * 179.97438 * 21 20 3 23 22 N 1.28777 * 108.89112 * 0.02562 * 22 21 20 24 23 N 1.28934 * 108.89703 * 359.97438 * 23 22 21 25 24 H 1.09000 * 109.47183 * 300.00545 * 1 2 3 26 25 H 1.09003 * 109.46563 * 60.00764 * 1 2 3 27 26 H 1.09005 * 109.46747 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47183 * 239.99455 * 2 1 3 29 28 H 1.09002 * 109.47015 * 119.99520 * 2 1 3 30 29 H 1.09000 * 109.47145 * 304.99265 * 4 3 2 31 30 H 1.09000 * 109.47347 * 64.99786 * 4 3 2 32 31 H 1.09003 * 109.47042 * 180.02562 * 5 4 3 33 32 H 1.09000 * 109.47017 * 299.99635 * 5 4 3 34 33 H 1.09000 * 109.47215 * 59.99996 * 5 4 3 35 34 H 0.97001 * 119.99959 * 240.00247 * 6 3 2 36 35 H 1.08995 * 109.47561 * 300.00079 * 9 7 6 37 36 H 1.09003 * 109.47293 * 60.00448 * 9 7 6 38 37 H 1.08989 * 109.50016 * 54.29850 * 10 9 7 39 38 H 0.96710 * 113.99583 * 0.06483 * 13 12 11 40 39 H 1.07998 * 120.15088 * 0.04470 * 15 14 12 41 40 H 1.08004 * 119.97041 * 179.97438 * 16 15 14 42 41 H 1.07999 * 119.81331 * 180.02562 * 17 16 15 43 42 H 1.08003 * 119.96662 * 180.02562 * 18 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5700 1.4424 -0.0006 5 6 4.0801 2.8795 0.1250 6 7 1.5517 2.1331 1.1960 7 6 1.8772 1.6727 2.4202 8 8 2.5748 0.6870 2.5316 9 6 1.3753 2.3836 3.6506 10 6 1.8857 1.6627 4.8999 11 8 1.3032 0.3624 4.9708 12 8 -0.1700 -0.8753 6.6230 13 6 0.6995 1.6321 6.9234 14 6 0.1991 2.1106 8.1292 15 6 0.4994 3.3969 8.5326 16 6 1.2952 4.2039 7.7393 17 6 1.7948 3.7308 6.5384 18 6 1.5015 2.4479 6.1252 19 6 1.5377 2.1528 -1.2305 20 7 1.7763 3.4079 -1.5666 21 7 1.1732 3.6348 -2.6834 22 7 0.5656 2.5618 -3.0547 23 7 0.7751 1.6390 -2.1790 24 1 -0.3633 0.5139 0.8899 25 1 -0.3632 0.5137 -0.8901 26 1 -0.3633 -1.0277 0.0005 27 1 1.8934 -0.5139 -0.8899 28 1 1.8934 -0.5138 0.8900 29 1 3.9337 0.8529 0.8410 30 1 3.9330 1.0082 -0.9322 31 1 5.1701 2.8795 0.1241 32 1 3.7164 3.4689 -0.7166 33 1 3.7171 3.3137 1.0566 34 1 0.9940 2.9218 1.1070 35 1 1.7390 3.4111 3.6504 36 1 0.2853 2.3840 3.6508 37 1 2.9708 1.5731 4.8505 38 1 -0.1335 -1.6297 6.0190 39 1 -0.4214 1.4791 8.7478 40 1 0.1126 3.7730 9.4683 41 1 1.5278 5.2090 8.0588 42 1 2.4158 4.3664 5.9246 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) 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 REAL300019804030.mol2 43 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 19:18:00 Heat of formation + Delta-G solvation = 166.957009 kcal Electronic energy + Delta-G solvation = -29205.648832 eV Core-core repulsion = 25037.451948 eV Total energy + Delta-G solvation = -4168.196883 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 2.56 seconds Orbital eigenvalues (eV) -41.24311 -40.31435 -39.52324 -36.59412 -35.34641 -32.20274 -32.03770 -31.85494 -31.66422 -30.98585 -30.31088 -29.57534 -29.06945 -25.85149 -24.54457 -22.90832 -22.14854 -21.23818 -21.16481 -20.53168 -19.65401 -18.58054 -17.47505 -16.80717 -16.29879 -15.61865 -15.38013 -15.21087 -14.69257 -14.57148 -14.39905 -14.07327 -13.80527 -13.58316 -13.36292 -13.21809 -13.01144 -12.74336 -12.66056 -12.50884 -12.15631 -12.00819 -11.84650 -11.56484 -10.85531 -10.53339 -10.48289 -10.43120 -10.27623 -10.14740 -10.06579 -9.94621 -9.90906 -9.49077 -9.11708 -8.83557 -8.79739 -8.44941 -8.29127 -8.18531 -7.70032 -5.62914 -2.05909 0.24959 0.31061 2.70274 3.11406 3.45719 3.74096 3.86795 4.10550 4.29051 4.31480 4.46946 4.52734 4.73737 4.82449 5.00224 5.09266 5.13770 5.28059 5.32229 5.40924 5.48150 5.54143 5.64615 5.74107 5.75292 5.81007 6.02419 6.15177 6.25282 6.31539 6.32775 6.57702 6.64045 6.68023 6.71899 6.78326 6.88744 7.15033 7.19291 7.28527 7.35934 7.53755 7.98726 8.01598 8.18667 8.59999 8.75187 11.34451 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.018669 B = 0.003639 C = 0.003402 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1499.439028 B = 7692.149659 C = 8229.551751 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.117 4.117 3 C 0.296 3.704 4 C -0.122 4.122 5 C -0.149 4.149 6 N -0.705 5.705 7 C 0.519 3.481 8 O -0.533 6.533 9 C -0.160 4.160 10 C 0.129 3.871 11 O -0.358 6.358 12 O -0.594 6.594 13 C 0.235 3.765 14 C -0.124 4.124 15 C -0.084 4.084 16 C -0.106 4.106 17 C -0.093 4.093 18 C -0.073 4.073 19 C 0.054 3.946 20 N -0.376 5.376 21 N -0.199 5.199 22 N -0.198 5.198 23 N -0.369 5.369 24 H 0.035 0.965 25 H 0.086 0.914 26 H 0.038 0.962 27 H 0.065 0.935 28 H 0.076 0.924 29 H 0.077 0.923 30 H 0.059 0.941 31 H 0.035 0.965 32 H 0.086 0.914 33 H 0.042 0.958 34 H 0.399 0.601 35 H 0.097 0.903 36 H 0.097 0.903 37 H 0.104 0.896 38 H 0.350 0.650 39 H 0.162 0.838 40 H 0.158 0.842 41 H 0.150 0.850 42 H 0.161 0.839 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.399 5.028 25.040 25.579 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 C -0.207 4.207 2 C -0.155 4.155 3 C 0.208 3.792 4 C -0.161 4.161 5 C -0.206 4.206 6 N -0.356 5.356 7 C 0.304 3.696 8 O -0.410 6.410 9 C -0.201 4.201 10 C 0.065 3.935 11 O -0.297 6.297 12 O -0.426 6.426 13 C 0.218 3.782 14 C -0.142 4.142 15 C -0.102 4.102 16 C -0.124 4.124 17 C -0.111 4.111 18 C -0.074 4.074 19 C -0.228 4.228 20 N -0.241 5.241 21 N -0.190 5.190 22 N -0.189 5.189 23 N -0.234 5.234 24 H 0.054 0.946 25 H 0.105 0.895 26 H 0.057 0.943 27 H 0.084 0.916 28 H 0.094 0.906 29 H 0.096 0.904 30 H 0.078 0.922 31 H 0.055 0.945 32 H 0.104 0.896 33 H 0.061 0.939 34 H 0.232 0.768 35 H 0.115 0.885 36 H 0.116 0.884 37 H 0.121 0.879 38 H 0.186 0.814 39 H 0.180 0.820 40 H 0.176 0.824 41 H 0.168 0.832 42 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges 1.423 5.154 24.543 25.119 hybrid contribution -0.164 -0.899 0.068 0.916 sum 1.259 4.256 24.611 25.008 Atomic orbital electron populations 1.21852 0.95717 1.00390 1.02737 1.21683 0.96792 0.94864 1.02202 1.18033 0.92375 0.90108 0.78719 1.21787 0.94001 0.98306 1.02004 1.21810 0.98536 0.97102 1.03189 1.46131 1.52900 1.31538 1.05011 1.20127 0.80581 0.84715 0.84147 1.90639 1.38011 1.25823 1.86547 1.22302 1.03699 1.00405 0.93694 1.20123 0.98720 0.87079 0.87544 1.95007 1.63407 1.22772 1.48522 1.93478 1.75143 1.32199 1.41735 1.31158 0.97701 0.56806 0.92517 1.21650 1.02041 0.95602 0.94878 1.21215 0.98396 0.89737 1.00837 1.21479 0.96226 1.01207 0.93483 1.21168 1.00213 0.92516 0.97196 1.23009 0.95841 0.93000 0.95574 1.24967 1.05543 0.92367 0.99933 1.74518 1.23374 1.15763 1.10413 1.77972 1.11644 1.22058 1.07344 1.77996 1.22042 0.95944 1.22921 1.74562 1.18007 1.28120 1.02729 0.94568 0.89535 0.94264 0.91613 0.90598 0.90415 0.92220 0.94542 0.89578 0.93885 0.76776 0.88514 0.88447 0.87882 0.81437 0.82016 0.82416 0.83219 0.82203 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 C -0.15 -3.20 9.46 37.16 0.35 -2.85 16 2 C -0.12 -2.53 4.52 -26.73 -0.12 -2.65 16 3 C 0.30 6.48 0.42 -132.98 -0.06 6.43 16 4 C -0.12 -2.54 4.67 -26.73 -0.12 -2.66 16 5 C -0.15 -2.92 9.43 37.16 0.35 -2.57 16 6 N -0.71 -13.40 3.40 -48.69 -0.17 -13.56 16 7 C 0.52 9.14 6.92 -10.98 -0.08 9.06 16 8 O -0.53 -10.92 11.71 -8.05 -0.09 -11.02 16 9 C -0.16 -2.09 5.39 -27.88 -0.15 -2.25 16 10 C 0.13 1.72 3.12 -27.97 -0.09 1.63 16 11 O -0.36 -6.46 13.97 -63.28 -0.88 -7.35 16 12 O -0.59 -10.38 18.54 -56.58 -1.05 -11.42 16 13 C 0.23 2.47 10.27 -38.81 -0.40 2.07 16 14 C -0.12 -0.80 10.09 -39.33 -0.40 -1.20 16 15 C -0.08 -0.28 10.04 -39.59 -0.40 -0.68 16 16 C -0.11 -0.34 10.04 -39.48 -0.40 -0.74 16 17 C -0.09 -0.49 10.04 -39.63 -0.40 -0.89 16 18 C -0.07 -0.68 5.56 -104.35 -0.58 -1.26 16 19 C 0.05 1.41 6.11 -156.72 -0.96 0.45 16 20 N -0.38 -10.44 10.04 32.44 0.33 -10.12 16 21 N -0.20 -6.01 13.47 60.35 0.81 -5.20 16 22 N -0.20 -6.04 13.47 60.35 0.81 -5.23 16 23 N -0.37 -10.62 9.55 32.44 0.31 -10.31 16 24 H 0.04 0.74 7.60 -51.93 -0.39 0.35 16 25 H 0.09 2.09 5.50 -51.93 -0.29 1.80 16 26 H 0.04 0.76 8.14 -51.93 -0.42 0.33 16 27 H 0.07 1.46 8.14 -51.93 -0.42 1.04 16 28 H 0.08 1.65 6.17 -51.93 -0.32 1.33 16 29 H 0.08 1.59 6.32 -51.93 -0.33 1.26 16 30 H 0.06 1.28 8.14 -51.93 -0.42 0.86 16 31 H 0.04 0.63 8.14 -51.93 -0.42 0.21 16 32 H 0.09 1.94 5.69 -51.93 -0.30 1.65 16 33 H 0.04 0.78 7.29 -51.93 -0.38 0.40 16 34 H 0.40 7.39 8.46 -40.82 -0.35 7.04 16 35 H 0.10 0.93 8.14 -51.93 -0.42 0.51 16 36 H 0.10 1.24 8.14 -51.93 -0.42 0.82 16 37 H 0.10 1.39 7.93 -51.94 -0.41 0.98 16 38 H 0.35 5.38 9.30 45.56 0.42 5.80 16 39 H 0.16 0.85 8.06 -52.49 -0.42 0.43 16 40 H 0.16 0.04 8.06 -52.48 -0.42 -0.39 16 41 H 0.15 0.06 8.06 -52.49 -0.42 -0.36 16 42 H 0.16 0.51 8.06 -52.48 -0.42 0.08 16 LS Contribution 345.59 15.07 5.21 5.21 Total: -1.00 -38.22 345.59 -4.73 -42.95 By element: Atomic # 1 Polarization: 30.71 SS G_CDS: -6.57 Total: 24.14 kcal Atomic # 6 Polarization: 5.34 SS G_CDS: -3.44 Total: 1.91 kcal Atomic # 7 Polarization: -46.52 SS G_CDS: 2.10 Total: -44.42 kcal Atomic # 8 Polarization: -27.76 SS G_CDS: -2.03 Total: -29.79 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -38.22 -4.73 -42.95 kcal The number of atoms in the molecule is 42 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. REAL300019804030.mol2 43 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 209.908 kcal (2) G-P(sol) polarization free energy of solvation -38.225 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 171.683 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.726 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.951 kcal (6) G-S(sol) free energy of system = (1) + (5) 166.957 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.57 seconds