Wall clock time and date at job start Mon Jan 13 2020 19:11:30 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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=WATER 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 19:11:30 Heat of formation + Delta-G solvation = 128.764396 kcal Electronic energy + Delta-G solvation = -23679.402601 eV Core-core repulsion = 19719.710137 eV Total energy + Delta-G solvation = -3959.692463 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 = 0.98 seconds Orbital eigenvalues (eV) -43.36550 -42.16129 -40.99254 -38.05084 -35.58188 -34.99546 -33.96549 -33.14817 -32.88150 -32.58024 -31.47226 -30.94926 -29.67952 -26.27552 -24.88659 -23.79331 -23.41248 -22.95562 -21.86721 -21.24824 -19.16918 -18.69122 -18.00785 -17.43125 -16.76684 -16.59396 -16.32985 -15.85289 -15.82121 -15.71545 -15.24903 -15.15273 -14.99572 -14.76822 -14.66747 -14.28023 -13.91701 -13.72679 -13.42084 -13.18413 -13.10963 -12.72255 -12.31629 -11.86624 -11.68810 -11.34771 -11.27150 -11.22248 -11.18562 -11.04519 -10.69941 -10.68392 -10.20959 -9.92738 -9.77454 -9.07612 -6.59398 -2.86125 -1.09990 -0.64686 0.52306 1.18964 1.62212 1.79528 2.14135 2.23721 2.65159 2.87110 3.10531 3.28857 3.42440 3.44782 3.65933 3.86529 3.92883 4.03440 4.04957 4.17900 4.27457 4.39188 4.46965 4.59747 4.63861 4.65243 4.74460 4.86593 4.96566 5.07374 5.11137 5.16331 5.23967 5.42298 5.63401 5.66332 5.95593 6.26997 6.29196 6.40554 6.58773 6.98984 9.02660 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 -0.544 6.544 2 C 0.532 3.468 3 C -0.118 4.118 4 C 0.017 3.983 5 C 0.063 3.937 6 N -0.405 5.405 7 N -0.220 5.220 8 N -0.220 5.220 9 N -0.405 5.405 10 N -0.660 5.660 11 C 0.173 3.827 12 C -0.119 4.119 13 C -0.032 4.032 14 C -0.012 4.012 15 C -0.120 4.120 16 C 0.318 3.682 17 O -0.755 6.755 18 O -0.735 6.735 19 C -0.075 4.075 20 C -0.037 4.037 21 C -0.073 4.073 22 C -0.111 4.111 23 H 0.109 0.891 24 H 0.110 0.890 25 H 0.077 0.923 26 H 0.078 0.922 27 H 0.435 0.565 28 H 0.188 0.812 29 H 0.225 0.775 30 H 0.182 0.818 31 H 0.331 0.669 32 H 0.333 0.667 33 H 0.177 0.823 34 H 0.159 0.841 35 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.226 -24.833 -1.390 24.971 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 -0.421 6.421 2 C 0.321 3.679 3 C -0.159 4.159 4 C -0.024 4.024 5 C -0.220 4.220 6 N -0.269 5.269 7 N -0.212 5.212 8 N -0.212 5.212 9 N -0.269 5.269 10 N -0.307 5.307 11 C 0.077 3.923 12 C -0.139 4.139 13 C -0.033 4.033 14 C -0.029 4.029 15 C -0.137 4.137 16 C 0.313 3.687 17 O -0.586 6.586 18 O -0.567 6.567 19 C -0.093 4.093 20 C -0.038 4.038 21 C -0.091 4.091 22 C -0.131 4.131 23 H 0.127 0.873 24 H 0.128 0.872 25 H 0.096 0.904 26 H 0.096 0.904 27 H 0.276 0.724 28 H 0.205 0.795 29 H 0.242 0.758 30 H 0.199 0.801 31 H 0.166 0.834 32 H 0.168 0.832 33 H 0.194 0.806 34 H 0.177 0.823 35 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 2.719 -22.397 -1.498 22.611 hybrid contribution -1.713 -2.467 0.471 3.040 sum 1.007 -24.864 -1.027 24.906 Atomic orbital electron populations 1.90729 1.15295 1.87750 1.48299 1.20778 0.87685 0.85621 0.73789 1.21471 0.98847 0.89343 1.06239 1.19204 0.95015 0.84861 1.03340 1.26146 1.06901 1.02171 0.86803 1.74579 1.17203 1.04323 1.30822 1.77913 1.20192 1.16971 1.06125 1.77910 1.20312 1.16871 1.06090 1.74580 1.17280 1.04219 1.30816 1.43472 1.12153 1.03062 1.72002 1.18060 0.93331 0.86384 0.94515 1.21190 1.03195 0.89074 1.00486 1.18309 0.93489 0.95387 0.96120 1.21537 0.99309 0.84764 0.97240 1.21393 0.90398 1.01961 0.99948 1.28632 0.84885 0.49116 1.06099 1.93449 1.56808 1.28615 1.79745 1.93445 1.51656 1.33176 1.78389 1.21835 1.02710 0.85578 0.99146 1.17645 0.95296 0.89368 1.01441 1.21026 1.00390 0.89467 0.98212 1.21106 0.95233 0.98906 0.97832 0.87292 0.87212 0.90400 0.90350 0.72419 0.79528 0.75840 0.80087 0.83415 0.83189 0.80625 0.82344 0.84818 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.54 -15.14 13.66 -3.05 -0.04 -15.18 16 2 C 0.53 11.13 7.55 87.65 0.66 11.79 16 3 C -0.12 -3.00 5.68 29.85 0.17 -2.83 16 4 C 0.02 0.63 5.13 29.85 0.15 0.78 16 5 C 0.06 3.20 7.62 138.59 1.06 4.26 16 6 N -0.41 -23.01 12.43 -51.30 -0.64 -23.64 16 7 N -0.22 -13.47 13.47 37.02 0.50 -12.97 16 8 N -0.22 -13.45 13.47 37.02 0.50 -12.95 16 9 N -0.40 -22.97 12.43 -51.30 -0.64 -23.61 16 10 N -0.66 -7.68 5.32 -303.57 -1.61 -9.29 16 11 C 0.17 1.92 6.25 38.24 0.24 2.16 16 12 C -0.12 -0.53 9.69 22.68 0.22 -0.31 16 13 C -0.03 -0.19 5.74 -21.26 -0.12 -0.31 16 14 C -0.01 -0.02 9.73 22.31 0.22 0.20 16 15 C -0.12 -1.07 9.65 22.23 0.21 -0.86 16 16 C 0.32 5.66 9.78 22.86 0.22 5.88 16 17 O -0.75 -26.78 17.19 -127.47 -2.19 -28.97 16 18 O -0.73 -24.75 17.20 -127.47 -2.19 -26.95 16 19 C -0.08 -1.04 9.49 22.79 0.22 -0.83 16 20 C -0.04 -0.38 5.74 -21.29 -0.12 -0.50 16 21 C -0.07 -0.82 9.74 22.33 0.22 -0.60 16 22 C -0.11 -1.60 8.54 22.16 0.19 -1.41 16 23 H 0.11 2.62 8.14 -2.39 -0.02 2.61 16 24 H 0.11 2.60 8.14 -2.38 -0.02 2.58 16 25 H 0.08 2.85 8.10 -2.39 -0.02 2.83 16 26 H 0.08 2.85 8.10 -2.39 -0.02 2.83 16 27 H 0.44 1.94 8.81 -92.71 -0.82 1.12 16 28 H 0.19 -0.62 8.06 -2.91 -0.02 -0.65 16 29 H 0.23 -1.79 8.06 -2.92 -0.02 -1.82 16 30 H 0.18 1.56 7.73 -2.91 -0.02 1.54 16 31 H 0.33 10.30 8.90 -74.06 -0.66 9.64 16 32 H 0.33 9.86 8.90 -74.06 -0.66 9.20 16 33 H 0.18 2.61 7.73 -2.91 -0.02 2.58 16 34 H 0.16 1.29 8.06 -2.91 -0.02 1.27 16 35 H 0.13 2.47 6.40 -2.91 -0.02 2.45 16 Total: -1.00 -94.83 320.64 -5.13 -99.96 By element: Atomic # 1 Polarization: 38.53 SS G_CDS: -2.35 Total: 36.18 kcal Atomic # 6 Polarization: 13.88 SS G_CDS: 3.53 Total: 17.41 kcal Atomic # 7 Polarization: -80.57 SS G_CDS: -1.89 Total: -82.46 kcal Atomic # 8 Polarization: -66.67 SS G_CDS: -4.43 Total: -71.09 kcal Total: -94.83 -5.13 -99.96 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 228.724 kcal (2) G-P(sol) polarization free energy of solvation -94.828 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 133.896 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.131 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.960 kcal (6) G-S(sol) free energy of system = (1) + (5) 128.764 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.98 seconds