Wall clock time and date at job start Mon Jan 13 2020 19:06:45 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 1.21578 * 1 3 3 N 1.34779 * 120.00208 * 2 1 4 4 C 1.39935 * 119.99692 * 5.20875 * 3 2 1 5 5 C 1.38847 * 120.06921 * 33.17761 * 4 3 2 6 6 C 1.38130 * 119.92726 * 179.97438 * 5 4 3 7 7 C 1.38260 * 120.07095 * 0.02562 * 6 5 4 8 8 C 1.38300 * 120.14074 * 0.23122 * 7 6 5 9 9 C 1.50705 * 119.96210 * 179.74633 * 8 7 6 10 10 C 1.50698 * 109.46969 * 90.00499 * 9 8 7 11 11 N 1.32102 * 126.53101 * 269.68195 * 10 9 8 12 12 N 1.28946 * 107.64016 * 179.87041 * 11 10 9 13 13 N 1.28787 * 108.88875 * 0.40137 * 12 11 10 14 14 N 1.28937 * 108.89599 * 359.74969 * 13 12 11 15 15 C 1.38092 * 120.07026 * 359.49432 * 8 7 6 16 16 N 1.34772 * 119.99970 * 179.97438 * 2 1 3 17 17 C 1.39170 * 120.00277 * 5.53523 * 16 2 1 18 18 C 1.35171 * 120.00706 * 25.63729 * 17 16 2 19 19 C 1.40111 * 122.28093 * 180.02562 * 18 17 16 20 20 C 1.34675 * 122.50577 * 359.97438 * 19 18 17 21 21 C 1.47639 * 120.35112 * 0.02562 * 20 19 18 22 22 C 1.48116 * 117.50589 * 359.74622 * 21 20 19 23 23 N 1.32248 * 116.67503 * 179.70228 * 22 21 20 24 Xx 1.67112 * 100.50000 * 0.42357 * 23 22 21 25 24 N 1.32737 * 125.96587 * 179.97438 * 21 20 19 26 25 H 0.97000 * 120.00031 * 185.22079 * 3 2 1 27 26 H 1.08003 * 120.03360 * 359.97438 * 5 4 3 28 27 H 1.08006 * 119.96375 * 179.97438 * 6 5 4 29 28 H 1.08002 * 119.92433 * 179.97438 * 7 6 5 30 29 H 1.09005 * 109.46782 * 210.00327 * 9 8 7 31 30 H 1.09001 * 109.46963 * 329.99826 * 9 8 7 32 31 H 1.08001 * 120.03573 * 180.24690 * 15 8 7 33 32 H 0.97005 * 120.00238 * 185.52813 * 16 2 1 34 33 H 1.08002 * 118.85748 * 0.02562 * 18 17 16 35 34 H 1.08002 * 118.75202 * 179.97438 * 19 18 17 36 35 H 1.08001 * 119.82576 * 179.97438 * 20 19 18 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1672 0.0000 4 6 1.1944 2.3766 0.1100 5 6 0.0312 2.4440 0.8652 6 6 -0.6526 3.6394 0.9723 7 6 -0.1802 4.7678 0.3280 8 6 0.9752 4.7026 -0.4293 9 6 1.4834 5.9337 -1.1346 10 6 2.4226 6.6823 -0.2244 11 7 2.0963 7.6347 0.6310 12 7 3.1774 8.0179 1.2202 13 7 4.1688 7.3410 0.7538 14 7 3.7299 6.5154 -0.1340 15 6 1.6665 3.5120 -0.5357 16 7 1.8896 -1.1672 0.0005 17 6 1.1987 -2.3697 -0.1152 18 6 -0.0064 -2.4008 -0.7266 19 6 -0.7430 -3.5841 -0.8690 20 6 -0.3027 -4.7705 -0.4081 21 6 1.0005 -4.8668 0.2790 22 6 1.7883 -3.6216 0.4292 23 7 2.9501 -3.7256 1.0524 24 7 1.5401 -5.9733 0.7754 25 1 2.8567 1.1689 -0.0764 26 1 -0.3385 1.5628 1.3684 27 1 -1.5577 3.6925 1.5592 28 1 -0.7169 5.7012 0.4129 29 1 2.0127 5.6406 -2.0413 30 1 0.6422 6.5757 -1.3964 31 1 2.5709 3.4626 -1.1240 32 1 2.8563 -1.1691 0.0815 33 1 -0.4157 -1.4816 -1.1191 34 1 -1.7003 -3.5434 -1.3672 35 1 -0.9066 -5.6560 -0.5411 RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300020232015.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 19:06:45 Heat of formation + Delta-G solvation = 271.551736 kcal Electronic energy + Delta-G solvation = -26123.011188 eV Core-core repulsion = 22084.036798 eV Total energy + Delta-G solvation = -4038.974390 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 319.110 amu Computer time = 4.79 seconds Orbital eigenvalues (eV) -41.51692 -41.02049 -39.56430 -38.51306 -35.84584 -35.22693 -34.51275 -32.88648 -32.19136 -30.51867 -29.99958 -29.34783 -28.56111 -26.07212 -25.95797 -23.58558 -22.25397 -21.62382 -21.41726 -20.52021 -20.40600 -19.44262 -18.80784 -17.88908 -16.84133 -16.25810 -16.09667 -15.90155 -15.68320 -14.97330 -14.58017 -14.39900 -14.26162 -14.11087 -13.90000 -13.50994 -13.43525 -12.95391 -12.69973 -12.60838 -12.33537 -12.00673 -11.87627 -11.71757 -11.36953 -11.27907 -10.94595 -10.65056 -10.46632 -10.09233 -9.93605 -8.95053 -8.49253 -8.44571 -8.34148 -8.32166 -8.29718 -7.95273 -7.58858 -2.14979 -0.72782 1.10596 1.48268 1.50022 1.69469 1.88228 2.54347 2.99541 3.23625 3.55302 3.88616 4.04499 4.07291 4.39718 4.52627 4.58480 4.61034 5.03072 5.11776 5.25284 5.27511 5.39899 5.47633 5.53712 5.67285 5.68005 5.72939 5.79434 5.85134 5.92807 5.99402 6.11057 6.32215 6.38128 6.39530 6.47069 6.60308 6.77728 6.99548 7.26255 7.31186 7.54592 7.89547 8.04314 8.13077 8.64073 11.39947 Molecular weight = 319.11amu Principal moments of inertia in cm(-1) A = 0.027568 B = 0.002576 C = 0.002437 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1015.442312 B =10866.504638 C =11486.668060 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.543 6.543 2 C 0.707 3.293 3 N -0.669 5.669 4 C 0.146 3.854 5 C -0.127 4.127 6 C -0.105 4.105 7 C -0.115 4.115 8 C -0.039 4.039 9 C 0.032 3.968 10 C 0.060 3.940 11 N -0.386 5.386 12 N -0.199 5.199 13 N -0.199 5.199 14 N -0.388 5.388 15 C -0.125 4.125 16 N -0.664 5.664 17 C 0.239 3.761 18 C -0.155 4.155 19 C -0.005 4.005 20 C -0.124 4.124 21 C 0.194 3.806 22 C 0.142 3.858 23 N -0.380 5.380 24 N -0.282 5.282 25 H 0.411 0.589 26 H 0.130 0.870 27 H 0.123 0.877 28 H 0.126 0.874 29 H 0.078 0.922 30 H 0.080 0.920 31 H 0.127 0.873 32 H 0.416 0.584 33 H 0.172 0.828 34 H 0.155 0.845 35 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.950 -23.944 -7.247 27.724 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 -0.417 6.417 2 C 0.408 3.592 3 N -0.315 5.315 4 C 0.053 3.947 5 C -0.147 4.147 6 C -0.123 4.123 7 C -0.134 4.134 8 C -0.041 4.041 9 C -0.008 4.008 10 C -0.222 4.222 11 N -0.251 5.251 12 N -0.190 5.190 13 N -0.191 5.191 14 N -0.253 5.253 15 C -0.146 4.146 16 N -0.308 5.308 17 C 0.134 3.866 18 C -0.183 4.183 19 C -0.028 4.028 20 C -0.150 4.150 21 C -0.035 4.035 22 C -0.092 4.092 23 N -0.138 5.138 24 N -0.039 5.039 25 H 0.247 0.753 26 H 0.148 0.852 27 H 0.141 0.859 28 H 0.144 0.856 29 H 0.096 0.904 30 H 0.098 0.902 31 H 0.145 0.855 32 H 0.253 0.747 33 H 0.189 0.811 34 H 0.172 0.828 35 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges -10.262 -24.716 -5.238 27.269 hybrid contribution 0.057 -0.106 -0.686 0.697 sum -10.205 -24.821 -5.925 27.483 Atomic orbital electron populations 1.90934 1.10707 1.85296 1.54792 1.15692 0.85521 0.79828 0.78112 1.42466 1.10585 1.03171 1.75300 1.17335 0.94885 0.83592 0.98887 1.20978 0.95710 0.98703 0.99352 1.20948 0.99756 0.92147 0.99470 1.21136 0.96548 0.98454 0.97223 1.19690 0.93684 0.93932 0.96745 1.18407 0.96221 0.91540 0.94666 1.24958 0.91993 1.01402 1.03889 1.74604 1.25008 1.14428 1.11023 1.77940 0.93475 1.23965 1.23641 1.77928 1.25344 1.06600 1.09222 1.74580 1.09634 1.22792 1.18287 1.20731 1.01162 0.91684 1.01005 1.42439 1.11226 1.02771 1.74395 1.17489 0.93619 0.80583 0.94926 1.21076 0.94822 1.01003 1.01351 1.20933 0.98940 0.90595 0.92357 1.21680 0.86743 1.00572 1.05965 1.26602 0.91882 0.93217 0.91805 1.24586 0.93818 0.89741 1.01015 1.87890 1.05022 1.20983 0.99886 1.87996 1.10091 0.96793 1.09053 0.75289 0.85172 0.85906 0.85634 0.90391 0.90160 0.85518 0.74706 0.81070 0.82794 0.81783 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 74. 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 -6.82 11.19 5.30 0.06 -6.76 16 2 C 0.71 7.50 8.07 -86.92 -0.70 6.79 16 3 N -0.67 -7.34 5.35 -14.23 -0.08 -7.42 16 4 C 0.15 2.12 6.28 -83.69 -0.53 1.59 16 5 C -0.13 -1.89 8.66 -39.40 -0.34 -2.23 16 6 C -0.10 -1.56 10.04 -39.61 -0.40 -1.96 16 7 C -0.11 -1.93 9.70 -39.55 -0.38 -2.32 16 8 C -0.04 -0.70 5.11 -104.65 -0.54 -1.23 16 9 C 0.03 0.65 5.97 -29.03 -0.17 0.48 16 10 C 0.06 1.61 7.60 -156.73 -1.19 0.42 16 11 N -0.39 -11.47 12.43 32.43 0.40 -11.07 16 12 N -0.20 -6.30 13.47 60.35 0.81 -5.49 16 13 N -0.20 -6.30 13.47 60.35 0.81 -5.49 16 14 N -0.39 -11.43 12.43 32.43 0.40 -11.03 16 15 C -0.13 -2.03 9.62 -39.39 -0.38 -2.41 16 16 N -0.66 -5.53 5.36 -12.63 -0.07 -5.60 16 17 C 0.24 1.98 6.63 -81.30 -0.54 1.44 16 18 C -0.16 -1.02 8.57 -39.97 -0.34 -1.36 16 19 C 0.00 -0.02 9.83 -40.14 -0.39 -0.41 16 20 C -0.12 -0.53 10.27 -37.01 -0.38 -0.92 16 21 C 0.19 1.66 7.36 -79.59 -0.59 1.08 16 22 C 0.14 1.40 7.33 -79.31 -0.58 0.82 16 23 N -0.38 -4.73 18.96 35.14 0.67 -4.07 16 24 N -0.28 -3.08 19.05 34.97 0.67 -2.42 16 25 H 0.41 3.47 8.84 -40.82 -0.36 3.11 16 26 H 0.13 1.87 6.40 -52.48 -0.34 1.53 16 27 H 0.12 1.52 8.06 -52.48 -0.42 1.09 16 28 H 0.13 2.04 8.06 -52.49 -0.42 1.62 16 29 H 0.08 1.42 8.09 -51.93 -0.42 1.00 16 30 H 0.08 1.47 8.08 -51.93 -0.42 1.05 16 31 H 0.13 1.93 8.06 -52.49 -0.42 1.51 16 32 H 0.42 2.81 8.79 -40.82 -0.36 2.46 16 33 H 0.17 1.32 5.64 -52.49 -0.30 1.02 16 34 H 0.15 0.05 8.06 -52.49 -0.42 -0.37 16 35 H 0.16 0.25 8.06 -52.49 -0.42 -0.17 16 LS Contribution 318.87 15.07 4.81 4.81 Total: -1.00 -37.63 318.87 -3.27 -40.90 By element: Atomic # 1 Polarization: 18.15 SS G_CDS: -4.31 Total: 13.85 kcal Atomic # 6 Polarization: 7.23 SS G_CDS: -7.45 Total: -0.22 kcal Atomic # 7 Polarization: -56.19 SS G_CDS: 3.62 Total: -52.57 kcal Atomic # 8 Polarization: -6.82 SS G_CDS: 0.06 Total: -6.76 kcal Total LS contribution 4.81 Total: 4.81 kcal Total: -37.63 -3.27 -40.90 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. REAL300020232015.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 312.452 kcal (2) G-P(sol) polarization free energy of solvation -37.629 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 274.823 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.272 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.900 kcal (6) G-S(sol) free energy of system = (1) + (5) 271.552 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.79 seconds