Wall clock time and date at job start Mon Jan 13 2020 22:52:32 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 * 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 1.22305 * 1 3 3 O 1.22307 * 119.99838 * 2 1 4 4 C 1.47420 * 120.00125 * 180.02562 * 2 1 3 5 5 N 1.32086 * 126.28862 * 359.97125 * 4 2 1 6 6 N 1.28459 * 110.46898 * 179.97438 * 5 4 2 7 7 C 1.36785 * 109.89978 * 0.02562 * 6 5 4 8 8 C 1.47217 * 126.62518 * 179.97438 * 7 6 5 9 9 O 1.21625 * 119.99734 * 185.61201 * 8 7 6 10 10 N 1.34776 * 120.00214 * 5.60915 * 8 7 6 11 11 C 1.47539 * 125.65422 * 175.28867 * 10 8 7 12 12 C 1.55139 * 104.98980 * 203.94577 * 11 10 8 13 13 C 1.53939 * 101.43002 * 324.26099 * 12 11 10 14 14 C 1.52514 * 115.78441 * 264.92274 * 13 12 11 15 15 C 1.54014 * 86.67865 * 217.22305 * 14 13 12 16 16 C 1.53000 * 113.57478 * 139.08331 * 15 14 13 17 Xx 1.56992 * 109.47216 * 176.40764 * 16 15 14 18 17 O 1.41998 * 120.00140 * 179.97438 * 17 16 15 19 18 O 1.42003 * 120.00397 * 359.97438 * 17 16 15 20 19 C 1.52655 * 115.86282 * 163.34420 * 13 12 11 21 20 C 1.47336 * 125.65977 * 355.31607 * 10 8 7 22 21 C 1.36965 * 106.74174 * 0.25514 * 7 6 5 23 22 H 0.97003 * 125.04618 * 179.97438 * 6 5 4 24 23 H 1.08992 * 110.33983 * 322.82655 * 11 10 8 25 24 H 1.09000 * 110.33301 * 85.07233 * 11 10 8 26 25 H 1.09001 * 111.03691 * 206.21489 * 12 11 10 27 26 H 1.09003 * 111.03094 * 82.29496 * 12 11 10 28 27 H 1.08998 * 113.67628 * 102.77510 * 14 13 12 29 28 H 1.09004 * 113.76316 * 331.68459 * 14 13 12 30 29 H 1.09004 * 113.57445 * 269.77850 * 15 14 13 31 30 H 1.09002 * 109.46603 * 296.40399 * 16 15 14 32 31 H 1.08997 * 109.47223 * 56.39749 * 16 15 14 33 32 H 0.96700 * 114.00577 * 179.97438 * 18 17 16 34 33 H 0.96700 * 114.00618 * 180.02562 * 19 17 16 35 34 H 1.09003 * 113.67813 * 28.28431 * 20 13 12 36 35 H 1.09000 * 113.72695 * 257.13506 * 20 13 12 37 36 H 1.09003 * 109.97607 * 58.66593 * 21 10 8 38 37 H 1.09000 * 110.01078 * 297.40101 * 21 10 8 39 38 H 1.08000 * 127.26660 * 179.73393 * 22 7 6 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 1.2231 0.0000 0.0000 3 8 1.8346 1.0592 0.0000 4 6 1.9602 -1.2767 -0.0006 5 7 1.4291 -2.4860 -0.0006 6 7 2.3503 -3.3813 -0.0017 7 6 3.5806 -2.7833 -0.0019 8 6 4.8869 -3.4621 -0.0026 9 8 5.9099 -2.8122 0.1003 10 7 4.9494 -4.8035 -0.1171 11 6 6.1860 -5.6003 -0.2301 12 6 5.7542 -6.9134 -0.9345 13 6 4.3508 -7.1311 -0.3404 14 6 4.2794 -8.0539 0.8718 15 6 2.9466 -8.5641 0.2927 16 6 2.7657 -10.0783 0.4156 17 8 0.9418 -11.8421 -0.1066 18 8 0.4628 -9.4830 -0.6106 19 6 3.4557 -8.1146 -1.0898 20 6 3.7942 -5.7174 -0.1507 21 6 3.3621 -1.4313 0.0050 22 1 2.1963 -4.3390 -0.0016 23 1 6.9235 -5.0715 -0.8337 24 1 6.5892 -5.8161 0.7593 25 1 6.4213 -7.7350 -0.6736 26 1 5.7050 -6.7797 -2.0152 27 1 4.1714 -7.5250 1.8188 28 1 5.0645 -8.8097 0.8953 29 1 2.0778 -8.0049 0.6402 30 1 3.5312 -10.5846 -0.1725 31 1 2.8579 -10.3716 1.4614 32 1 0.0517 -11.9917 -0.4536 33 1 -0.3880 -9.8263 -0.9161 34 1 4.0069 -8.8874 -1.6257 35 1 2.6927 -7.6343 -1.7023 36 1 3.1399 -5.4600 -0.9836 37 1 3.2433 -5.6569 0.7879 38 1 4.1062 -0.6486 0.0108 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850874.mol2 39 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 22:52:32 Heat of formation + Delta-G solvation = -21.330943 kcal Electronic energy + Delta-G solvation = -25744.255007 eV Core-core repulsion = 21628.908302 eV Total energy + Delta-G solvation = -4115.346705 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.140 amu Computer time = 0.81 seconds Orbital eigenvalues (eV) -43.75117 -41.97265 -40.22254 -39.39905 -37.31367 -35.05302 -33.37984 -32.77698 -32.59976 -32.16004 -31.63244 -30.33218 -27.79937 -27.02414 -25.50736 -24.96691 -23.04527 -21.91912 -21.48534 -20.25198 -19.94409 -18.92002 -17.60228 -17.45442 -17.12061 -16.73702 -16.51367 -16.13115 -15.65212 -15.50061 -15.39265 -15.33047 -15.16391 -14.93387 -14.81483 -14.68720 -14.41040 -14.02701 -13.53888 -13.38191 -13.20383 -12.79285 -12.26071 -12.16814 -11.98092 -11.48324 -11.38931 -11.33055 -10.93153 -10.80715 -10.54848 -10.51236 -10.45101 -10.42464 -10.15028 -9.91931 -9.89318 -6.30665 -1.81774 -0.00183 0.93405 1.42735 1.75871 1.89618 2.77717 2.96984 3.05171 3.16799 3.27280 3.33832 3.38422 3.45351 3.58644 3.69316 3.89963 3.99220 4.05831 4.15071 4.31144 4.34327 4.42720 4.53609 4.55059 4.64717 4.73611 4.82812 4.86944 4.89971 5.04332 5.14727 5.16386 5.21820 5.26415 5.78434 6.02611 6.59202 6.63957 6.76419 6.78525 7.68601 8.15638 Molecular weight = 295.14amu Principal moments of inertia in cm(-1) A = 0.015918 B = 0.004157 C = 0.003379 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1758.590945 B = 6734.369397 C = 8285.346615 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.711 6.711 2 C 0.546 3.454 3 O -0.710 6.710 4 C -0.053 4.053 5 N -0.241 5.241 6 N -0.357 5.357 7 C -0.041 4.041 8 C 0.618 3.382 9 O -0.551 6.551 10 N -0.609 5.609 11 C 0.096 3.904 12 C -0.101 4.101 13 C -0.085 4.085 14 C -0.062 4.062 15 C -0.181 4.181 16 C 0.402 3.598 17 O -0.803 6.803 18 O -0.748 6.748 19 C -0.116 4.116 20 C 0.085 3.915 21 C -0.130 4.130 22 H 0.455 0.545 23 H 0.069 0.931 24 H 0.093 0.907 25 H 0.138 0.862 26 H 0.082 0.918 27 H 0.108 0.892 28 H 0.158 0.842 29 H 0.120 0.880 30 H 0.189 0.811 31 H 0.182 0.818 32 H 0.322 0.678 33 H 0.324 0.676 34 H 0.134 0.866 35 H 0.061 0.939 36 H 0.070 0.930 37 H 0.087 0.913 38 H 0.159 0.841 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.208 -31.891 1.805 37.272 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 -0.627 6.627 2 C 0.382 3.618 3 O -0.625 6.625 4 C -0.211 4.211 5 N -0.080 5.080 6 N -0.084 5.084 7 C -0.169 4.169 8 C 0.404 3.596 9 O -0.427 6.427 10 N -0.342 5.342 11 C -0.024 4.024 12 C -0.139 4.139 13 C -0.086 4.086 14 C -0.099 4.099 15 C -0.199 4.199 16 C 0.364 3.636 17 O -0.635 6.635 18 O -0.580 6.580 19 C -0.153 4.153 20 C -0.038 4.038 21 C -0.159 4.159 22 H 0.308 0.692 23 H 0.088 0.912 24 H 0.111 0.889 25 H 0.156 0.844 26 H 0.100 0.900 27 H 0.126 0.874 28 H 0.176 0.824 29 H 0.138 0.862 30 H 0.207 0.793 31 H 0.200 0.800 32 H 0.155 0.845 33 H 0.158 0.842 34 H 0.152 0.848 35 H 0.080 0.920 36 H 0.088 0.912 37 H 0.105 0.895 38 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges 19.997 -31.194 2.407 37.132 hybrid contribution -1.792 0.341 -0.791 1.989 sum 18.204 -30.853 1.616 35.860 Atomic orbital electron populations 1.90694 1.18708 1.90880 1.62380 1.16184 0.85269 0.84456 0.75845 1.90702 1.74385 1.34086 1.63307 1.24281 0.94238 0.94682 1.07916 1.73672 1.18514 0.98795 1.17059 1.44492 1.01778 1.09930 1.52223 1.21297 0.87728 0.93003 1.14841 1.16250 0.85149 0.81395 0.76756 1.90828 1.34945 1.65425 1.51533 1.48381 1.10762 1.03418 1.71670 1.22707 0.85478 0.91718 1.02518 1.22736 0.94255 0.96430 1.00470 1.21716 0.96972 0.90891 0.98998 1.23237 0.90864 0.97813 0.97937 1.24221 1.00825 0.93190 1.01615 1.32954 0.35939 0.93964 1.00730 1.93339 1.32792 1.49098 1.88231 1.93377 1.35883 1.39321 1.89428 1.23173 0.97980 0.99006 0.95175 1.22274 0.88831 0.90261 1.02417 1.22045 0.95193 0.95381 1.03320 0.69165 0.91208 0.88870 0.84366 0.89977 0.87374 0.82414 0.86200 0.79340 0.80027 0.84490 0.84245 0.84801 0.92014 0.91167 0.89480 0.82302 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.71 -54.81 17.99 17.76 0.32 -54.49 16 2 C 0.55 39.18 8.06 70.24 0.57 39.75 16 3 O -0.71 -53.71 17.81 17.75 0.32 -53.40 16 4 C -0.05 -3.07 7.10 42.21 0.30 -2.77 16 5 N -0.24 -11.81 12.20 -48.55 -0.59 -12.41 16 6 N -0.36 -12.54 6.48 -48.70 -0.32 -12.86 16 7 C -0.04 -1.53 6.92 40.43 0.28 -1.25 16 8 C 0.62 18.63 7.83 86.60 0.68 19.31 16 9 O -0.55 -20.24 17.20 -4.11 -0.07 -20.31 16 10 N -0.61 -10.57 3.34 -816.72 -2.73 -13.30 16 11 C 0.10 0.85 6.90 86.91 0.60 1.45 16 12 C -0.10 0.06 6.44 31.64 0.20 0.27 16 13 C -0.09 0.00 0.92 -52.12 -0.05 -0.05 16 14 C -0.06 0.50 6.89 30.78 0.21 0.71 16 15 C -0.18 0.25 3.17 -10.12 -0.03 0.21 16 16 C 0.40 -1.01 9.52 71.98 0.68 -0.32 16 17 O -0.80 -24.01 17.78 -127.47 -2.27 -26.28 16 18 O -0.75 -21.32 16.57 -127.47 -2.11 -23.44 16 19 C -0.12 -0.07 6.98 30.82 0.22 0.14 16 20 C 0.08 0.87 4.49 86.26 0.39 1.26 16 21 C -0.13 -6.33 10.55 22.66 0.24 -6.09 16 22 H 0.45 11.04 4.98 -219.99 -1.10 9.94 16 23 H 0.07 0.89 8.09 -2.39 -0.02 0.87 16 24 H 0.09 0.53 8.14 -2.39 -0.02 0.51 16 25 H 0.14 -1.21 7.98 -2.39 -0.02 -1.23 16 26 H 0.08 0.14 8.14 -2.39 -0.02 0.12 16 27 H 0.11 -0.77 8.03 -2.39 -0.02 -0.79 16 28 H 0.16 -2.71 7.99 -2.39 -0.02 -2.73 16 29 H 0.12 0.68 7.78 -2.38 -0.02 0.66 16 30 H 0.19 -2.34 7.88 -2.39 -0.02 -2.36 16 31 H 0.18 -2.00 8.14 -2.39 -0.02 -2.02 16 32 H 0.32 9.36 8.90 -74.06 -0.66 8.70 16 33 H 0.32 9.27 8.90 -74.06 -0.66 8.61 16 34 H 0.13 -0.71 7.92 -2.39 -0.02 -0.73 16 35 H 0.06 0.53 8.01 -2.39 -0.02 0.51 16 36 H 0.07 0.93 6.82 -2.39 -0.02 0.91 16 37 H 0.09 0.77 7.14 -2.39 -0.02 0.76 16 38 H 0.16 7.75 8.06 -2.91 -0.02 7.72 16 Total: -1.00 -128.57 328.07 -5.85 -134.41 By element: Atomic # 1 Polarization: 32.14 SS G_CDS: -2.68 Total: 29.45 kcal Atomic # 6 Polarization: 48.33 SS G_CDS: 4.29 Total: 52.61 kcal Atomic # 7 Polarization: -34.93 SS G_CDS: -3.64 Total: -38.56 kcal Atomic # 8 Polarization: -174.11 SS G_CDS: -3.81 Total: -177.92 kcal Total: -128.57 -5.85 -134.41 kcal The number of atoms in the molecule is 38 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. REAL300009850874.mol2 39 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 113.084 kcal (2) G-P(sol) polarization free energy of solvation -128.570 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -15.486 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.845 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.415 kcal (6) G-S(sol) free energy of system = (1) + (5) -21.331 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.81 seconds