Wall clock time and date at job start Mon Jan 13 2020 19:11:32 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 1.21285 * 1 3 3 C 1.50695 * 120.00166 * 2 1 4 4 C 1.53002 * 109.47088 * 0.02562 * 3 2 1 5 5 C 1.50703 * 109.47237 * 179.97438 * 4 3 2 6 6 N 1.32098 * 126.53530 * 269.69401 * 5 4 3 7 7 N 1.28944 * 107.64563 * 179.87034 * 6 5 4 8 8 N 1.28785 * 108.88733 * 0.39285 * 7 6 5 9 9 N 1.28943 * 108.89369 * 359.75231 * 8 7 6 10 10 N 1.34783 * 119.99921 * 179.72969 * 2 1 3 11 11 C 1.39670 * 119.99684 * 354.71704 * 10 2 1 12 12 C 1.37847 * 119.64512 * 146.38448 * 11 10 2 13 13 C 1.40289 * 119.56502 * 179.97438 * 12 11 10 14 14 C 1.40767 * 120.96738 * 180.02562 * 13 12 11 15 15 C 1.35728 * 119.99035 * 179.97438 * 14 13 12 16 16 C 1.40470 * 120.84689 * 0.02562 * 15 14 13 17 Xx 1.57002 * 119.72070 * 179.97438 * 16 15 14 18 17 O 1.41998 * 120.00147 * 179.97438 * 17 16 15 19 18 O 1.42006 * 119.99913 * 359.97438 * 17 16 15 20 19 C 1.38430 * 120.56034 * 359.97438 * 16 15 14 21 20 C 1.40181 * 119.50237 * 0.02562 * 20 16 15 22 21 C 1.40753 * 120.98777 * 180.02562 * 21 20 16 23 22 C 1.35870 * 119.90052 * 179.76066 * 22 21 20 24 23 H 1.09000 * 109.47505 * 120.00316 * 3 2 1 25 24 H 1.09007 * 109.47543 * 240.00348 * 3 2 1 26 25 H 1.08996 * 109.47265 * 299.99695 * 4 3 2 27 26 H 1.08999 * 109.47009 * 60.00329 * 4 3 2 28 27 H 0.96996 * 119.99788 * 174.72064 * 10 2 1 29 28 H 1.07994 * 120.22039 * 359.96063 * 12 11 10 30 29 H 1.07990 * 120.00580 * 359.94677 * 14 13 12 31 30 H 1.08007 * 119.57610 * 179.97438 * 15 14 13 32 31 H 0.96700 * 113.99694 * 179.97438 * 18 17 16 33 32 H 0.96698 * 113.99801 * 179.97438 * 19 17 16 34 33 H 1.07997 * 120.25012 * 179.97438 * 20 16 15 35 34 H 1.07997 * 120.05470 * 359.94933 * 22 21 20 36 35 H 1.08003 * 119.55707 * 180.22829 * 23 22 21 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9721 2.4680 0.0006 5 6 1.7257 3.7731 0.0013 6 7 2.1140 4.4564 1.0630 7 7 2.7283 5.5107 0.6461 8 7 2.7285 5.5112 -0.6418 9 7 2.1188 4.4547 -1.0598 10 7 1.8867 -1.1672 0.0055 11 6 1.1928 -2.3737 0.1226 12 6 1.6633 -3.4964 -0.5241 13 6 0.9652 -4.7075 -0.4049 14 6 1.4194 -5.8721 -1.0522 15 6 0.7288 -7.0333 -0.9229 16 6 -0.4415 -7.0929 -0.1482 17 8 -2.4033 -8.5172 0.7649 18 8 -0.7407 -9.6104 -0.6808 19 6 -0.9141 -5.9652 0.5008 20 6 -0.2158 -4.7557 0.3803 21 6 -0.6680 -3.5903 1.0271 22 6 0.0288 -2.4309 0.8991 23 1 2.5931 1.3628 0.8899 24 1 2.5930 1.3629 -0.8900 25 1 0.3452 2.4105 -0.8891 26 1 0.3459 2.4101 0.8909 27 1 2.8536 -1.1694 -0.0718 28 1 2.5632 -3.4441 -1.1188 29 1 2.3170 -5.8415 -1.6519 30 1 1.0831 -7.9228 -1.4227 31 1 -2.8120 -9.3933 0.7853 32 1 -1.2857 -10.3968 -0.5409 33 1 -1.8146 -6.0166 1.0948 34 1 -1.5658 -3.6182 1.6267 35 1 -0.3212 -1.5408 1.4008 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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 REAL300020252481.mol2 36 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 19:11:32 Heat of formation + Delta-G solvation = 170.921652 kcal Electronic energy + Delta-G solvation = -23677.574525 eV Core-core repulsion = 19719.710137 eV Total energy + Delta-G solvation = -3957.864388 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.116 amu Computer time = 3.13 seconds Orbital eigenvalues (eV) -41.50681 -41.11202 -40.15290 -37.30940 -34.87041 -33.52756 -33.28458 -32.16147 -31.60176 -30.72544 -30.60590 -29.63234 -28.52100 -24.93057 -24.29454 -22.98521 -22.81079 -20.82401 -20.66533 -19.42107 -18.47434 -17.89133 -17.33199 -16.66464 -16.00739 -15.66420 -15.35727 -14.75059 -14.62940 -14.54065 -14.37621 -14.07017 -13.98323 -13.92323 -13.40957 -13.25453 -13.16850 -12.87027 -12.40302 -11.83350 -11.77513 -11.55691 -11.10003 -11.06328 -10.57111 -10.29452 -10.23341 -10.10634 -9.96594 -9.15152 -9.10809 -8.96573 -8.48277 -8.40634 -8.39949 -7.72098 -5.46669 -2.19333 -0.47875 -0.02590 1.10109 1.88293 2.43691 2.60004 3.22847 3.58859 3.71297 3.89440 3.97658 4.19920 4.23767 4.34688 4.49193 4.58052 4.60835 4.82997 4.92612 4.94723 5.10922 5.30633 5.34403 5.37599 5.39966 5.52733 5.65793 5.69519 5.80584 5.84575 5.96194 6.17615 6.29373 6.56197 6.94471 7.31918 7.45414 7.49908 7.79931 7.94937 8.04707 8.54619 11.30788 Molecular weight = 299.12amu Principal moments of inertia in cm(-1) A = 0.047995 B = 0.002363 C = 0.002288 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 583.258413 B =11848.986878 C =12232.565527 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.511 6.511 2 C 0.521 3.479 3 C -0.128 4.128 4 C 0.016 3.984 5 C 0.049 3.951 6 N -0.388 5.388 7 N -0.198 5.198 8 N -0.198 5.198 9 N -0.388 5.388 10 N -0.681 5.681 11 C 0.194 3.806 12 C -0.149 4.149 13 C -0.028 4.028 14 C -0.058 4.058 15 C -0.112 4.112 16 C 0.317 3.683 17 O -0.681 6.681 18 O -0.681 6.681 19 C -0.078 4.078 20 C -0.040 4.040 21 C -0.073 4.073 22 C -0.098 4.098 23 H 0.101 0.899 24 H 0.100 0.900 25 H 0.075 0.925 26 H 0.075 0.925 27 H 0.418 0.582 28 H 0.145 0.855 29 H 0.170 0.830 30 H 0.171 0.829 31 H 0.332 0.668 32 H 0.331 0.669 33 H 0.177 0.823 34 H 0.146 0.854 35 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.297 -24.565 -0.191 24.568 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 -0.384 6.384 2 C 0.311 3.689 3 C -0.169 4.169 4 C -0.025 4.025 5 C -0.233 4.233 6 N -0.253 5.253 7 N -0.189 5.189 8 N -0.189 5.189 9 N -0.252 5.252 10 N -0.326 5.326 11 C 0.098 3.902 12 C -0.170 4.170 13 C -0.029 4.029 14 C -0.075 4.075 15 C -0.129 4.129 16 C 0.307 3.693 17 O -0.511 6.511 18 O -0.510 6.510 19 C -0.096 4.096 20 C -0.041 4.041 21 C -0.092 4.092 22 C -0.117 4.117 23 H 0.119 0.881 24 H 0.118 0.882 25 H 0.094 0.906 26 H 0.094 0.906 27 H 0.255 0.745 28 H 0.163 0.837 29 H 0.187 0.813 30 H 0.189 0.811 31 H 0.166 0.834 32 H 0.166 0.834 33 H 0.194 0.806 34 H 0.164 0.836 35 H 0.169 0.831 Dipole moment (debyes) X Y Z Total from point charges 0.137 -22.147 -0.298 22.150 hybrid contribution -1.100 -2.840 0.124 3.048 sum -0.962 -24.987 -0.174 25.006 Atomic orbital electron populations 1.90719 1.14023 1.87298 1.46375 1.21390 0.88483 0.85247 0.73829 1.21709 1.00019 0.89922 1.05250 1.19049 0.94338 0.86033 1.03064 1.25178 1.08829 1.00996 0.88333 1.74617 1.16517 1.04196 1.29921 1.77951 1.19135 1.15866 1.05968 1.77950 1.19264 1.15768 1.05938 1.74620 1.16586 1.04102 1.29938 1.43878 1.11379 1.04148 1.73236 1.17930 0.93065 0.85942 0.93297 1.20855 1.02928 0.90897 1.02362 1.18038 0.94074 0.94335 0.96477 1.20979 0.99504 0.87645 0.99406 1.21067 0.91589 1.00566 0.99725 1.28276 0.84440 0.54141 1.02453 1.93493 1.52350 1.28148 1.77064 1.93498 1.50081 1.30702 1.76728 1.21738 1.02470 0.85950 0.99402 1.17617 0.94877 0.90615 1.00980 1.20922 1.00019 0.89974 0.98259 1.21135 0.94318 0.99143 0.97132 0.88082 0.88205 0.90626 0.90639 0.74536 0.83730 0.81293 0.81138 0.83374 0.83443 0.80625 0.83582 0.83060 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 44. 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 -0.51 -7.68 13.66 5.55 0.08 -7.60 16 2 C 0.52 6.31 7.55 -10.99 -0.08 6.23 16 3 C -0.13 -1.83 5.68 -27.88 -0.16 -1.99 16 4 C 0.02 0.32 5.13 -27.88 -0.14 0.18 16 5 C 0.05 1.28 7.62 -156.73 -1.19 0.09 16 6 N -0.39 -11.20 12.43 32.43 0.40 -10.80 16 7 N -0.20 -6.10 13.47 60.35 0.81 -5.28 16 8 N -0.20 -6.10 13.47 60.35 0.81 -5.29 16 9 N -0.39 -11.22 12.43 32.43 0.40 -10.82 16 10 N -0.68 -5.53 5.32 -9.89 -0.05 -5.58 16 11 C 0.19 1.53 6.25 -83.76 -0.52 1.01 16 12 C -0.15 -0.84 9.69 -38.95 -0.38 -1.21 16 13 C -0.03 -0.17 5.74 -106.77 -0.61 -0.78 16 14 C -0.06 -0.24 9.73 -39.53 -0.38 -0.62 16 15 C -0.11 -0.71 9.65 -39.64 -0.38 -1.09 16 16 C 0.32 2.99 9.78 -38.67 -0.38 2.61 16 17 O -0.68 -10.83 17.19 -57.73 -0.99 -11.82 16 18 O -0.68 -10.66 17.20 -57.73 -0.99 -11.65 16 19 C -0.08 -0.60 9.49 -38.78 -0.37 -0.96 16 20 C -0.04 -0.27 5.74 -106.82 -0.61 -0.89 16 21 C -0.07 -0.50 9.74 -39.48 -0.38 -0.89 16 22 C -0.10 -0.84 8.54 -39.76 -0.34 -1.18 16 23 H 0.10 1.39 8.14 -51.93 -0.42 0.96 16 24 H 0.10 1.37 8.14 -51.92 -0.42 0.95 16 25 H 0.08 1.46 8.10 -51.93 -0.42 1.04 16 26 H 0.07 1.44 8.10 -51.93 -0.42 1.02 16 27 H 0.42 2.09 8.81 -40.82 -0.36 1.73 16 28 H 0.14 0.42 8.06 -52.49 -0.42 0.00 16 29 H 0.17 0.13 8.06 -52.49 -0.42 -0.30 16 30 H 0.17 1.02 7.73 -52.48 -0.41 0.62 16 31 H 0.33 4.35 8.90 45.56 0.41 4.76 16 32 H 0.33 4.28 8.90 45.56 0.41 4.69 16 33 H 0.18 1.29 7.73 -52.49 -0.41 0.89 16 34 H 0.15 0.71 8.06 -52.49 -0.42 0.29 16 35 H 0.15 1.50 6.40 -52.48 -0.34 1.17 16 LS Contribution 320.64 15.07 4.83 4.83 Total: -1.00 -41.41 320.64 -4.29 -45.71 By element: Atomic # 1 Polarization: 21.45 SS G_CDS: -3.65 Total: 17.80 kcal Atomic # 6 Polarization: 6.44 SS G_CDS: -5.94 Total: 0.50 kcal Atomic # 7 Polarization: -40.15 SS G_CDS: 2.38 Total: -37.77 kcal Atomic # 8 Polarization: -29.16 SS G_CDS: -1.91 Total: -31.07 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -41.41 -4.29 -45.71 kcal The number of atoms in the molecule is 35 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. REAL300020252481.mol2 36 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 216.629 kcal (2) G-P(sol) polarization free energy of solvation -41.414 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 175.215 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.293 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.707 kcal (6) G-S(sol) free energy of system = (1) + (5) 170.922 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.13 seconds