Wall clock time and date at job start Mon Jan 13 2020 21:44:29 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 1.22265 * 1 3 3 O 1.22262 * 120.00169 * 2 1 4 4 C 1.47741 * 119.99699 * 180.02562 * 2 1 3 5 5 C 1.39963 * 120.47481 * 359.97438 * 4 2 1 6 6 C 1.38482 * 118.34288 * 179.97438 * 5 4 2 7 7 C 1.39266 * 119.20493 * 0.02562 * 6 5 4 8 8 C 1.48340 * 119.55989 * 179.97438 * 7 6 5 9 9 O 1.21489 * 119.99986 * 0.02562 * 8 7 6 10 10 N 1.34777 * 120.00258 * 179.97438 * 8 7 6 11 11 C 1.39549 * 120.00148 * 185.28668 * 10 8 7 12 12 C 1.37878 * 119.65213 * 213.70893 * 11 10 8 13 13 C 1.40277 * 119.56898 * 179.97438 * 12 11 10 14 14 C 1.40771 * 120.97611 * 180.08369 * 13 12 11 15 15 C 1.35721 * 119.99691 * 179.97438 * 14 13 12 16 16 C 1.40470 * 120.84405 * 0.27504 * 15 14 13 17 Xx 1.57000 * 119.71986 * 179.72965 * 16 15 14 18 17 O 1.42003 * 120.00063 * 359.97438 * 17 16 15 19 18 O 1.42002 * 120.00077 * 180.02562 * 17 16 15 20 19 C 1.38438 * 120.55984 * 359.46091 * 16 15 14 21 20 C 1.40173 * 119.50289 * 0.51374 * 20 16 15 22 21 C 1.40767 * 120.98218 * 179.78947 * 21 20 16 23 22 C 1.35858 * 119.90586 * 179.97438 * 22 21 20 24 23 N 1.32763 * 120.88523 * 0.26902 * 7 6 5 25 24 C 1.31389 * 121.80926 * 359.43889 * 24 7 6 26 25 H 1.08004 * 120.82603 * 359.95814 * 5 4 2 27 26 H 1.07999 * 120.39255 * 180.02562 * 6 5 4 28 27 H 0.97004 * 119.99788 * 5.27754 * 10 8 7 29 28 H 1.08003 * 120.21669 * 0.05669 * 12 11 10 30 29 H 1.08004 * 120.00076 * 0.02562 * 14 13 12 31 30 H 1.08002 * 119.58032 * 180.02562 * 15 14 13 32 31 H 0.96703 * 114.00010 * 180.02562 * 18 17 16 33 32 H 0.96705 * 114.00161 * 179.97438 * 19 17 16 34 33 H 1.08007 * 120.24784 * 180.25580 * 20 16 15 35 34 H 1.07996 * 120.04391 * 359.94789 * 22 21 20 36 35 H 1.08000 * 119.55399 * 179.97438 * 23 22 21 37 36 H 1.08004 * 119.64475 * 180.30961 * 25 24 7 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 1.2226 0.0000 0.0000 3 8 1.8340 1.0588 0.0000 4 6 1.9613 -1.2795 -0.0006 5 6 1.2715 -2.4974 -0.0006 6 6 2.0080 -3.6701 -0.0017 7 6 3.3988 -3.5991 -0.0022 8 6 4.1955 -4.8504 -0.0028 9 8 3.6342 -5.9278 -0.0033 10 7 5.5420 -4.7920 -0.0038 11 6 6.2911 -5.9641 -0.1157 12 6 7.5014 -6.0650 0.5370 13 6 8.2528 -7.2441 0.4238 14 6 9.4913 -7.3798 1.0789 15 6 10.2016 -8.5298 0.9561 16 6 9.7203 -9.5935 0.1751 17 8 11.8133 -11.0206 0.7170 18 8 10.0861 -11.9885 -0.7422 19 6 8.5034 -9.4935 -0.4773 20 6 7.7539 -8.3145 -0.3632 21 6 6.5147 -8.1775 -1.0169 22 6 5.8062 -7.0251 -0.8909 23 7 4.0213 -2.4264 0.0037 24 6 3.3598 -1.2912 -0.0007 25 1 0.1917 -2.5218 0.0005 26 1 1.5096 -4.6282 -0.0021 27 1 5.9904 -3.9353 0.0732 28 1 7.8680 -5.2420 1.1328 29 1 9.8760 -6.5691 1.6800 30 1 11.1509 -8.6267 1.4620 31 1 12.2610 -11.8664 0.5778 32 1 10.6757 -12.7547 -0.7615 33 1 8.1362 -10.3161 -1.0731 34 1 6.1281 -8.9871 -1.6180 35 1 4.8563 -6.9260 -1.3952 36 1 3.9019 -0.3570 -0.0007 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850677.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 21:44:29 Heat of formation + Delta-G solvation = 34.184446 kcal Electronic energy + Delta-G solvation = -26450.831359 eV Core-core repulsion = 22100.573907 eV Total energy + Delta-G solvation = -4350.257452 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.098 amu Computer time = 2.69 seconds Orbital eigenvalues (eV) -41.55601 -40.52431 -39.27165 -37.31120 -36.91522 -34.92355 -33.37409 -32.78771 -32.17445 -31.92767 -31.60861 -31.17283 -30.58670 -29.10424 -25.27636 -24.30145 -23.23361 -23.02471 -22.85335 -21.18413 -18.97504 -18.68316 -18.37242 -17.47304 -16.83399 -16.36685 -15.79136 -15.50833 -15.33816 -15.24350 -14.97242 -14.72115 -14.53387 -14.37313 -14.08318 -13.98231 -13.94683 -13.65321 -13.28515 -13.08989 -12.96090 -12.75616 -12.72160 -12.42271 -12.17262 -11.78282 -11.11193 -10.60702 -10.46906 -10.29920 -10.24015 -9.51610 -9.49711 -9.17735 -9.11665 -8.73460 -8.45102 -8.04511 -7.89084 -7.68450 -5.47355 -2.20072 -0.49522 -0.04695 0.73178 1.13296 1.57811 1.92939 2.55993 2.60153 3.21923 3.58445 3.70579 3.88629 3.96878 4.01707 4.03454 4.23381 4.40520 4.58393 4.75280 4.87172 4.93872 5.02643 5.11212 5.27860 5.30302 5.39092 5.41182 5.51965 5.53722 5.65848 5.67685 5.68413 5.80651 5.93132 6.03696 6.26235 6.41365 6.73981 6.93599 7.00930 7.31165 7.49159 7.64450 8.04526 10.07721 10.46843 Molecular weight = 324.10amu Principal moments of inertia in cm(-1) A = 0.038814 B = 0.002125 C = 0.002036 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 721.209059 B =13174.877209 C =13751.463399 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.522 3.478 3 O -0.674 6.674 4 C -0.146 4.146 5 C -0.055 4.055 6 C -0.116 4.116 7 C 0.042 3.958 8 C 0.587 3.413 9 O -0.513 6.513 10 N -0.662 5.662 11 C 0.193 3.807 12 C -0.145 4.145 13 C -0.028 4.028 14 C -0.056 4.056 15 C -0.112 4.112 16 C 0.318 3.682 17 O -0.680 6.680 18 O -0.682 6.682 19 C -0.079 4.079 20 C -0.040 4.040 21 C -0.073 4.073 22 C -0.099 4.099 23 N -0.473 5.473 24 C 0.127 3.873 25 H 0.148 0.852 26 H 0.142 0.858 27 H 0.428 0.572 28 H 0.147 0.853 29 H 0.171 0.829 30 H 0.172 0.828 31 H 0.331 0.669 32 H 0.331 0.669 33 H 0.177 0.823 34 H 0.147 0.853 35 H 0.151 0.849 36 H 0.172 0.828 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.930 -16.482 0.273 22.924 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 -0.590 6.590 2 C 0.355 3.645 3 O -0.590 6.590 4 C -0.150 4.150 5 C -0.081 4.081 6 C -0.137 4.137 7 C -0.095 4.095 8 C 0.376 3.624 9 O -0.387 6.387 10 N -0.306 5.306 11 C 0.096 3.904 12 C -0.166 4.166 13 C -0.029 4.029 14 C -0.074 4.074 15 C -0.130 4.130 16 C 0.308 3.692 17 O -0.509 6.509 18 O -0.512 6.512 19 C -0.096 4.096 20 C -0.040 4.040 21 C -0.092 4.092 22 C -0.118 4.118 23 N -0.185 5.185 24 C -0.033 4.033 25 H 0.166 0.834 26 H 0.160 0.840 27 H 0.268 0.732 28 H 0.165 0.835 29 H 0.188 0.812 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 0.168 0.832 36 H 0.189 0.811 Dipole moment (debyes) X Y Z Total from point charges 15.332 -15.585 0.387 21.866 hybrid contribution 0.733 -1.876 -0.141 2.019 sum 16.065 -17.462 0.246 23.729 Atomic orbital electron populations 1.90759 1.16962 1.89893 1.61367 1.16588 0.86047 0.84261 0.77556 1.90759 1.73822 1.32940 1.61431 1.24261 0.96325 1.01153 0.93290 1.21996 1.01714 0.90721 0.93640 1.21997 0.93231 1.00080 0.98419 1.20563 0.91615 0.91345 1.05938 1.18230 0.81097 0.88462 0.74594 1.90771 1.70876 1.29181 1.47885 1.43482 1.06491 1.09111 1.71537 1.17900 0.91294 0.87546 0.93627 1.20882 0.95629 0.98044 1.02027 1.18035 0.94619 0.93766 0.96476 1.20996 0.92329 0.94750 0.99319 1.21070 1.04218 0.87980 0.99691 1.28289 0.81055 0.57484 1.02407 1.93500 1.46585 1.34500 1.76318 1.93493 1.44112 1.36813 1.76733 1.21728 0.89861 0.98518 0.99512 1.17617 0.95397 0.90117 1.00914 1.20901 0.91667 0.98329 0.98256 1.21114 1.01128 0.92334 0.97219 1.67388 1.41269 0.97985 1.11907 1.23086 0.91862 0.94999 0.93341 0.83396 0.83973 0.73238 0.83539 0.81202 0.81103 0.83427 0.83388 0.80627 0.83564 0.83165 0.81053 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 41. 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 -0.67 -22.10 17.31 -20.51 -0.36 -22.45 16 2 C 0.52 15.66 8.02 34.61 0.28 15.94 16 3 O -0.67 -21.84 17.27 -20.51 -0.35 -22.19 16 4 C -0.15 -3.38 5.89 -104.76 -0.62 -4.00 16 5 C -0.06 -1.09 9.71 -38.85 -0.38 -1.46 16 6 C -0.12 -1.91 9.62 -39.11 -0.38 -2.29 16 7 C 0.04 0.67 6.75 -82.93 -0.56 0.11 16 8 C 0.59 7.85 7.54 -12.10 -0.09 7.76 16 9 O -0.51 -7.52 13.97 5.38 0.08 -7.44 16 10 N -0.66 -6.65 5.30 -10.60 -0.06 -6.71 16 11 C 0.19 1.65 6.25 -83.79 -0.52 1.13 16 12 C -0.14 -0.89 9.69 -38.95 -0.38 -1.27 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 -1.10 16 16 C 0.32 2.98 9.78 -38.67 -0.38 2.60 16 17 O -0.68 -10.60 17.20 -57.73 -0.99 -11.59 16 18 O -0.68 -10.76 17.19 -57.73 -0.99 -11.75 16 19 C -0.08 -0.59 9.49 -38.78 -0.37 -0.96 16 20 C -0.04 -0.27 5.74 -106.81 -0.61 -0.88 16 21 C -0.07 -0.49 9.74 -39.48 -0.38 -0.87 16 22 C -0.10 -0.84 8.54 -39.75 -0.34 -1.18 16 23 N -0.47 -7.86 9.53 -9.45 -0.09 -7.95 16 24 C 0.13 2.51 10.76 -17.13 -0.18 2.33 16 25 H 0.15 2.87 7.72 -52.48 -0.41 2.47 16 26 H 0.14 2.02 7.63 -52.49 -0.40 1.62 16 27 H 0.43 3.74 8.14 -40.82 -0.33 3.41 16 28 H 0.15 0.56 8.06 -52.48 -0.42 0.13 16 29 H 0.17 0.17 8.06 -52.48 -0.42 -0.26 16 30 H 0.17 1.03 7.73 -52.49 -0.41 0.62 16 31 H 0.33 4.26 8.90 45.56 0.41 4.67 16 32 H 0.33 4.31 8.90 45.56 0.41 4.72 16 33 H 0.18 1.25 7.73 -52.48 -0.41 0.85 16 34 H 0.15 0.65 8.06 -52.49 -0.42 0.23 16 35 H 0.15 1.45 6.39 -52.49 -0.34 1.11 16 36 H 0.17 3.31 7.65 -52.48 -0.40 2.91 16 LS Contribution 335.40 15.07 5.05 5.05 Total: -1.00 -40.95 335.40 -7.15 -48.10 By element: Atomic # 1 Polarization: 25.62 SS G_CDS: -3.14 Total: 22.48 kcal Atomic # 6 Polarization: 20.74 SS G_CDS: -6.29 Total: 14.45 kcal Atomic # 7 Polarization: -14.51 SS G_CDS: -0.15 Total: -14.65 kcal Atomic # 8 Polarization: -72.80 SS G_CDS: -2.62 Total: -75.42 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -40.95 -7.15 -48.10 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. REAL300009850677.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 82.282 kcal (2) G-P(sol) polarization free energy of solvation -40.948 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 41.334 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.149 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.097 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.184 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.69 seconds