Wall clock time and date at job start Tue Jan 14 2020 11:30:19 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 1.21924 * 1 3 3 O 1.21927 * 120.00181 * 2 1 4 4 C 1.50702 * 120.00072 * 180.02562 * 2 1 3 5 5 C 1.54221 * 110.49531 * 35.89772 * 4 2 1 6 6 C 1.55846 * 103.56049 * 118.49580 * 5 4 2 7 7 C 1.57787 * 105.80114 * 71.16539 * 6 5 4 8 8 C 1.54848 * 103.27163 * 289.03869 * 7 6 5 9 9 C 1.55839 * 110.62859 * 149.99740 * 4 2 1 10 10 N 1.50235 * 101.05442 * 327.15163 * 6 5 4 11 11 C 1.34774 * 130.83836 * 234.00896 * 10 6 5 12 12 O 1.21581 * 120.00451 * 179.66044 * 11 10 6 13 13 N 1.34781 * 120.00197 * 359.65344 * 11 10 6 14 14 C 1.39180 * 120.00106 * 185.68640 * 13 11 10 15 15 C 1.35163 * 120.00956 * 25.08567 * 14 13 11 16 16 C 1.40121 * 122.27789 * 180.02562 * 15 14 13 17 17 C 1.34670 * 122.50823 * 0.02562 * 16 15 14 18 18 C 1.47643 * 120.35153 * 0.02562 * 17 16 15 19 19 C 1.48119 * 117.50148 * 359.68824 * 18 17 16 20 20 N 1.32252 * 116.66762 * 179.66297 * 19 18 17 21 Xx 1.67108 * 100.50483 * 0.48299 * 20 19 18 22 21 N 1.32733 * 125.96925 * 179.97438 * 18 17 16 23 22 H 1.09002 * 110.68168 * 272.98653 * 4 2 1 24 23 H 1.09000 * 110.49755 * 0.02562 * 5 4 2 25 24 H 1.08998 * 110.78453 * 237.12205 * 5 4 2 26 25 H 1.09001 * 116.12900 * 200.93376 * 6 5 4 27 26 H 1.09004 * 111.15433 * 170.39773 * 7 6 5 28 27 H 1.09000 * 110.26586 * 47.26559 * 7 6 5 29 28 H 1.09002 * 110.62928 * 240.99267 * 8 7 6 30 29 H 1.08993 * 110.76283 * 118.03759 * 8 7 6 31 30 H 1.09005 * 115.56072 * 40.31895 * 9 4 2 32 31 H 0.97000 * 119.99538 * 5.40609 * 13 11 10 33 32 H 1.07994 * 118.85901 * 359.97438 * 15 14 13 34 33 H 1.08008 * 118.74671 * 179.97438 * 16 15 14 35 34 H 1.08008 * 119.82527 * 179.97438 * 17 16 15 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 1.2293 -2.3575 -0.8481 6 6 2.2454 -2.6999 -1.9791 7 6 3.3991 -3.5229 -1.2855 8 6 4.1312 -2.4586 -0.4317 9 6 3.3411 -1.1487 -0.7298 10 7 2.9341 -1.3767 -2.1579 11 6 3.1232 -0.6233 -3.2593 12 8 3.7134 0.4364 -3.1770 13 7 2.6582 -1.0447 -4.4521 14 6 2.9548 -0.3275 -5.6074 15 6 4.0617 0.4466 -5.6571 16 6 4.4054 1.1887 -6.7949 17 6 3.6587 1.1828 -7.9156 18 6 2.4239 0.3764 -7.9851 19 6 2.0564 -0.4162 -6.7890 20 7 0.9438 -1.1269 -6.8668 21 7 1.6074 0.2892 -9.0280 22 1 2.1192 -1.6655 1.0176 23 1 0.3166 -1.9343 -1.2675 24 1 1.0033 -3.2430 -0.2541 25 1 1.8266 -3.1438 -2.8823 26 1 4.0748 -3.9530 -2.0249 27 1 2.9778 -4.3017 -0.6499 28 1 5.1699 -2.3608 -0.7476 29 1 4.0753 -2.7080 0.6279 30 1 3.8768 -0.2206 -0.5306 31 1 2.1202 -1.8500 -4.5058 32 1 4.7028 0.4956 -4.7894 33 1 5.3031 1.7888 -6.7720 34 1 3.9643 1.7718 -8.7678 RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300013458645.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:30:19 Heat of formation + Delta-G solvation = 46.326120 kcal Electronic energy + Delta-G solvation = -24463.881872 eV Core-core repulsion = 20707.922407 eV Total energy + Delta-G solvation = -3755.959465 eV No. of doubly occupied orbitals = 54 Molecular weight (most abundant/longest-lived isotopes) = 285.113 amu Computer time = 2.96 seconds Orbital eigenvalues (eV) -42.28736 -41.00134 -39.40436 -38.78337 -36.29388 -35.18839 -34.94751 -33.39088 -32.15924 -31.47704 -30.38972 -29.40638 -26.63600 -24.86848 -23.85618 -22.43779 -22.15927 -21.11240 -20.42013 -19.68341 -19.48388 -17.95417 -17.28949 -17.16501 -16.69374 -16.59364 -16.20544 -15.77213 -15.58729 -15.10171 -15.01146 -14.88840 -14.49904 -14.07245 -13.92198 -13.80917 -13.31799 -13.21020 -13.04499 -12.62445 -12.51506 -12.26451 -12.00132 -11.83045 -11.80422 -11.36454 -11.24252 -11.06963 -10.37033 -10.25212 -9.91305 -9.46893 -9.25368 -8.89397 -2.85621 -1.34934 0.47103 0.93183 1.11390 1.84675 2.39226 2.46529 2.72834 3.02058 3.30859 3.49265 3.52877 3.65418 3.72817 4.01798 4.09662 4.11752 4.17130 4.25083 4.37297 4.43196 4.53064 4.58293 4.60418 4.76704 4.80372 4.98082 5.04348 5.11347 5.18602 5.21422 5.24067 5.27246 5.34345 5.40910 5.45127 5.76975 5.80753 6.72216 7.19189 8.05821 8.35189 Molecular weight = 285.11amu Principal moments of inertia in cm(-1) A = 0.021593 B = 0.005346 C = 0.005263 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1296.394874 B = 5236.148853 C = 5319.307504 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.746 6.746 2 C 0.470 3.530 3 O -0.737 6.737 4 C -0.162 4.162 5 C -0.109 4.109 6 C 0.113 3.887 7 C -0.106 4.106 8 C -0.116 4.116 9 C 0.163 3.837 10 N -0.640 5.640 11 C 0.722 3.278 12 O -0.594 6.594 13 N -0.657 5.657 14 C 0.213 3.787 15 C -0.152 4.152 16 C 0.020 3.980 17 C -0.116 4.116 18 C 0.199 3.801 19 C 0.149 3.851 20 N -0.464 5.464 21 N -0.294 5.294 22 H 0.106 0.894 23 H 0.032 0.968 24 H 0.111 0.889 25 H 0.135 0.865 26 H 0.095 0.905 27 H 0.108 0.892 28 H 0.085 0.915 29 H 0.098 0.902 30 H 0.083 0.917 31 H 0.415 0.585 32 H 0.160 0.840 33 H 0.205 0.795 34 H 0.210 0.790 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.729 -9.732 -12.135 22.122 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 -0.666 6.666 2 C 0.311 3.689 3 O -0.655 6.655 4 C -0.183 4.183 5 C -0.147 4.147 6 C 0.012 3.988 7 C -0.144 4.144 8 C -0.155 4.155 9 C 0.061 3.939 10 N -0.376 5.376 11 C 0.425 3.575 12 O -0.473 6.473 13 N -0.301 5.301 14 C 0.107 3.893 15 C -0.180 4.180 16 C -0.003 4.003 17 C -0.142 4.142 18 C -0.027 4.027 19 C -0.084 4.084 20 N -0.223 5.223 21 N -0.053 5.053 22 H 0.124 0.876 23 H 0.051 0.949 24 H 0.130 0.870 25 H 0.152 0.848 26 H 0.114 0.886 27 H 0.126 0.874 28 H 0.103 0.897 29 H 0.117 0.883 30 H 0.101 0.899 31 H 0.252 0.748 32 H 0.177 0.823 33 H 0.222 0.778 34 H 0.227 0.773 Dipole moment (debyes) X Y Z Total from point charges 13.688 -9.549 -13.383 21.393 hybrid contribution -0.646 0.359 0.726 1.036 sum 13.042 -9.190 -12.658 20.366 Atomic orbital electron populations 1.90553 1.20547 1.91609 1.63877 1.19311 0.86013 0.88966 0.74652 1.90589 1.74343 1.37655 1.62892 1.23230 0.96757 0.97505 1.00805 1.22664 0.96903 0.98237 0.96897 1.24509 0.93758 0.82329 0.98218 1.23212 0.95399 0.96473 0.99338 1.22924 0.99015 0.91628 1.01897 1.23406 0.94209 0.99707 0.76625 1.49775 1.58375 1.22749 1.06688 1.15313 0.80088 0.82437 0.79614 1.90844 1.48860 1.23031 1.84575 1.42312 1.55299 1.28747 1.03745 1.17926 0.90547 0.97879 0.82913 1.21294 0.95902 0.99074 1.01684 1.21397 0.98834 0.91908 0.88179 1.22325 0.89703 0.98799 1.03396 1.27577 0.95477 0.86478 0.93166 1.24495 0.96662 0.95664 0.91555 1.87837 1.06532 1.06837 1.21137 1.87942 0.99480 1.21419 0.96504 0.87614 0.94886 0.87036 0.84766 0.88635 0.87372 0.89663 0.88322 0.89874 0.74763 0.82323 0.77791 0.77334 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 78. 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 -0.75 -55.98 16.88 19.04 0.32 -55.66 16 2 C 0.47 31.85 7.49 71.24 0.53 32.38 16 3 O -0.74 -55.62 17.03 19.03 0.32 -55.30 16 4 C -0.16 -7.57 2.96 -10.14 -0.03 -7.60 16 5 C -0.11 -4.11 5.94 31.99 0.19 -3.92 16 6 C 0.11 3.23 5.19 46.94 0.24 3.47 16 7 C -0.11 -2.05 6.54 32.92 0.22 -1.83 16 8 C -0.12 -2.86 6.46 32.21 0.21 -2.66 16 9 C 0.16 6.59 4.37 46.23 0.20 6.79 16 10 N -0.64 -24.30 2.87 -748.80 -2.15 -26.46 16 11 C 0.72 28.94 8.45 179.05 1.51 30.45 16 12 O -0.59 -27.46 14.10 -3.97 -0.06 -27.51 16 13 N -0.66 -21.47 5.35 -312.14 -1.67 -23.14 16 14 C 0.21 6.22 6.64 40.07 0.27 6.48 16 15 C -0.15 -3.53 8.58 22.02 0.19 -3.34 16 16 C 0.02 0.25 9.83 21.91 0.22 0.46 16 17 C -0.12 -1.48 10.27 23.94 0.25 -1.24 16 18 C 0.20 4.80 7.36 44.12 0.32 5.13 16 19 C 0.15 4.52 7.33 44.51 0.33 4.85 16 20 N -0.46 -16.87 18.96 -42.73 -0.81 -17.68 16 21 N -0.29 -8.27 19.04 -43.27 -0.82 -9.09 16 22 H 0.11 4.37 7.85 -2.39 -0.02 4.35 16 23 H 0.03 1.56 7.06 -2.39 -0.02 1.54 16 24 H 0.11 3.24 7.91 -2.39 -0.02 3.22 16 25 H 0.13 3.02 7.25 -2.39 -0.02 3.00 16 26 H 0.10 1.42 8.14 -2.38 -0.02 1.40 16 27 H 0.11 1.53 7.90 -2.39 -0.02 1.51 16 28 H 0.08 1.84 8.14 -2.39 -0.02 1.82 16 29 H 0.10 2.07 7.85 -2.39 -0.02 2.05 16 30 H 0.08 4.03 7.66 -2.38 -0.02 4.01 16 31 H 0.42 12.22 7.56 -92.71 -0.70 11.52 16 32 H 0.16 4.29 5.60 -2.91 -0.02 4.27 16 33 H 0.21 0.55 8.06 -2.91 -0.02 0.53 16 34 H 0.21 0.85 8.06 -2.91 -0.02 0.83 16 Total: -1.00 -104.20 290.67 -1.15 -105.35 By element: Atomic # 1 Polarization: 40.99 SS G_CDS: -0.93 Total: 40.06 kcal Atomic # 6 Polarization: 64.78 SS G_CDS: 4.64 Total: 69.43 kcal Atomic # 7 Polarization: -70.91 SS G_CDS: -5.45 Total: -76.37 kcal Atomic # 8 Polarization: -139.06 SS G_CDS: 0.59 Total: -138.47 kcal Total: -104.20 -1.15 -105.35 kcal The number of atoms in the molecule is 34 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. REAL300013458645.mol2 35 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 151.679 kcal (2) G-P(sol) polarization free energy of solvation -104.200 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 47.480 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.153 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.353 kcal (6) G-S(sol) free energy of system = (1) + (5) 46.326 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.96 seconds