Wall clock time and date at job start Mon Jan 13 2020 20:15:30 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 1.21571 * 1 3 3 C 1.47717 * 119.99927 * 2 1 4 4 C 1.39278 * 120.11162 * 224.19971 * 3 2 1 5 5 C 1.39141 * 119.75993 * 180.02562 * 4 3 2 6 Xx 1.57004 * 120.01741 * 179.97438 * 5 4 3 7 6 O 1.42005 * 119.99555 * 359.97438 * 6 5 4 8 7 O 1.41993 * 120.00458 * 179.97438 * 6 5 4 9 8 C 1.39624 * 119.97521 * 0.25363 * 5 4 3 10 9 C 1.37904 * 120.20782 * 359.48857 * 9 5 4 11 10 C 1.38479 * 120.24389 * 0.51378 * 10 9 5 12 11 F 1.35104 * 119.98412 * 179.76309 * 11 10 9 13 12 N 1.34776 * 120.00031 * 180.02562 * 2 1 3 14 13 C 1.47016 * 125.64807 * 185.32492 * 13 2 1 15 14 C 1.54325 * 107.27257 * 178.89860 * 14 13 2 16 15 C 1.55155 * 102.94192 * 337.80701 * 15 14 13 17 16 C 1.53001 * 111.00670 * 153.57309 * 16 15 14 18 17 C 1.50697 * 109.47166 * 174.99673 * 17 16 15 19 18 N 1.32100 * 126.53756 * 269.68772 * 18 17 16 20 19 N 1.28945 * 107.64140 * 179.87198 * 19 18 17 21 20 N 1.28779 * 108.89525 * 0.39899 * 20 19 18 22 21 N 1.28947 * 108.89070 * 359.75078 * 21 20 19 23 22 C 1.47424 * 125.64636 * 5.01070 * 13 2 1 24 23 H 1.08008 * 120.11903 * 0.02562 * 4 3 2 25 24 H 0.96703 * 113.99714 * 180.02562 * 7 6 5 26 25 H 0.96705 * 113.99962 * 0.02562 * 8 6 5 27 26 H 1.07992 * 119.89206 * 179.72562 * 9 5 4 28 27 H 1.08001 * 119.87205 * 180.23463 * 10 9 5 29 28 H 1.09000 * 109.88243 * 298.31649 * 14 13 2 30 29 H 1.08997 * 109.88847 * 59.32759 * 14 13 2 31 30 H 1.09000 * 110.71978 * 96.17063 * 15 14 13 32 31 H 1.09000 * 110.72241 * 219.26311 * 15 14 13 33 32 H 1.09005 * 111.00201 * 277.42722 * 16 15 14 34 33 H 1.08998 * 109.47407 * 295.00324 * 17 16 15 35 34 H 1.09006 * 109.46878 * 55.00408 * 17 16 15 36 35 H 1.09004 * 110.37077 * 323.00306 * 23 13 2 37 36 H 1.08998 * 110.36949 * 85.33023 * 23 13 2 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2793 0.0000 4 6 3.0517 1.4525 -0.8400 5 6 3.7424 2.6604 -0.8336 6 8 5.3962 1.8113 -2.6377 7 8 5.6850 4.0950 -1.7713 8 6 3.3374 3.6911 0.0168 9 6 2.2475 3.5202 0.8441 10 6 1.5536 2.3217 0.8451 11 9 0.4895 2.1583 1.6612 12 7 1.8896 -1.1672 -0.0005 13 6 3.3481 -1.3145 0.1103 14 6 3.6587 -2.8261 0.0927 15 6 2.3167 -3.4618 0.5424 16 6 2.1724 -4.8832 -0.0051 17 6 0.9201 -5.5108 0.5506 18 7 0.8212 -6.2172 1.6625 19 7 -0.4113 -6.5740 1.7905 20 7 -1.0829 -6.1200 0.7898 21 7 -0.2869 -5.4644 0.0157 22 6 1.2856 -2.5079 -0.1058 23 1 3.3654 0.6522 -1.4939 24 1 6.1669 2.0285 -3.1800 25 1 5.3288 4.7483 -1.1536 26 1 3.8772 4.6264 0.0238 27 1 1.9367 4.3224 1.4970 28 1 3.8352 -0.8261 -0.7337 29 1 3.6955 -0.8733 1.0445 30 1 3.9229 -3.1538 -0.9128 31 1 4.4563 -3.0642 0.7964 32 1 2.2243 -3.4519 1.6285 33 1 2.1099 -4.8490 -1.0928 34 1 3.0380 -5.4761 0.2907 35 1 0.3417 -2.5426 0.4383 36 1 1.1316 -2.7736 -1.1516 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019914308.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 20:15:30 Heat of formation + Delta-G solvation = 81.191905 kcal Electronic energy + Delta-G solvation = -26638.969669 eV Core-core repulsion = 22308.674993 eV Total energy + Delta-G solvation = -4330.294675 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.122 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -50.43453 -43.34811 -41.81529 -40.11122 -38.87273 -35.09074 -33.50485 -33.29187 -32.99794 -32.86237 -31.90887 -31.55074 -30.18713 -27.90310 -25.80308 -24.19437 -23.75095 -22.94087 -22.10464 -21.14951 -20.91691 -19.15927 -18.61197 -18.23358 -17.34128 -17.16482 -16.83387 -16.38531 -16.22239 -15.99759 -15.66836 -15.61174 -15.47559 -15.10312 -14.84829 -14.70130 -14.38584 -14.24081 -14.02726 -13.85427 -13.62043 -13.16492 -13.03234 -12.43788 -12.27375 -11.86205 -11.69562 -11.63591 -11.52879 -11.41436 -11.18606 -10.93867 -10.68642 -10.66218 -10.57511 -10.21809 -9.93980 -9.88986 -6.80066 -3.06186 -1.00625 -0.72585 1.11302 1.47168 1.79462 2.14741 2.21055 2.45925 2.72692 2.87073 3.15579 3.19197 3.44799 3.52642 3.70752 3.76521 3.99120 4.06427 4.21576 4.25137 4.32311 4.33412 4.40897 4.47492 4.55680 4.64846 4.72419 4.76210 4.88689 4.90217 5.03238 5.11182 5.26526 5.47450 5.64601 6.01215 6.14551 6.16390 6.31870 6.60858 6.64158 9.04274 Molecular weight = 307.12amu Principal moments of inertia in cm(-1) A = 0.019418 B = 0.003711 C = 0.003267 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1441.646054 B = 7543.108377 C = 8568.873277 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.562 6.562 2 C 0.567 3.433 3 C -0.129 4.129 4 C -0.048 4.048 5 C 0.250 3.750 6 O -0.615 6.615 7 O -0.698 6.698 8 C -0.036 4.036 9 C -0.080 4.080 10 C 0.156 3.844 11 F -0.116 7.116 12 N -0.605 5.605 13 C 0.085 3.915 14 C -0.111 4.111 15 C -0.082 4.082 16 C 0.010 3.990 17 C 0.064 3.936 18 N -0.409 5.409 19 N -0.224 5.224 20 N -0.226 5.226 21 N -0.406 5.406 22 C 0.122 3.878 23 H 0.179 0.821 24 H 0.354 0.646 25 H 0.332 0.668 26 H 0.224 0.776 27 H 0.233 0.767 28 H 0.097 0.903 29 H 0.094 0.906 30 H 0.102 0.898 31 H 0.115 0.885 32 H 0.065 0.935 33 H 0.090 0.910 34 H 0.100 0.900 35 H 0.031 0.969 36 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.280 25.939 -0.297 29.611 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 -0.441 6.441 2 C 0.355 3.645 3 C -0.133 4.133 4 C -0.066 4.066 5 C 0.237 3.763 6 O -0.448 6.448 7 O -0.522 6.522 8 C -0.053 4.053 9 C -0.098 4.098 10 C 0.135 3.865 11 F -0.094 7.094 12 N -0.337 5.337 13 C -0.035 4.035 14 C -0.149 4.149 15 C -0.103 4.103 16 C -0.031 4.031 17 C -0.219 4.219 18 N -0.273 5.273 19 N -0.216 5.216 20 N -0.218 5.218 21 N -0.270 5.270 22 C -0.001 4.001 23 H 0.196 0.804 24 H 0.191 0.809 25 H 0.166 0.834 26 H 0.240 0.760 27 H 0.249 0.751 28 H 0.115 0.885 29 H 0.112 0.888 30 H 0.120 0.880 31 H 0.133 0.867 32 H 0.083 0.917 33 H 0.108 0.892 34 H 0.119 0.881 35 H 0.050 0.950 36 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 12.366 24.845 0.047 27.753 hybrid contribution 0.664 0.045 -0.775 1.021 sum 13.029 24.890 -0.728 28.103 Atomic orbital electron populations 1.90898 1.14761 1.87031 1.51427 1.17809 0.86276 0.83138 0.77297 1.19433 0.96901 0.95454 1.01514 1.21149 0.89759 0.98001 0.97701 1.28802 0.69056 0.94997 0.83403 1.93354 1.52563 1.35479 1.63401 1.94055 1.57582 1.36893 1.63713 1.22244 0.94038 1.00385 0.88677 1.21638 0.91869 0.96580 0.99666 1.18357 0.85320 0.93991 0.88827 1.91661 1.52821 1.95768 1.69136 1.48559 1.09886 1.05001 1.70250 1.22663 0.77750 0.99110 1.04015 1.22758 0.95624 0.91579 1.04906 1.22119 0.95849 0.92700 0.99588 1.19623 0.90104 0.93468 0.99869 1.26335 0.97037 1.04157 0.94362 1.74542 1.13789 1.18246 1.20749 1.77880 0.98686 1.23990 1.21078 1.77898 1.27630 1.14225 1.02049 1.74574 1.01789 1.22045 1.28562 1.22124 0.96317 0.80695 1.00925 0.80396 0.80861 0.83357 0.75991 0.75052 0.88469 0.88793 0.87954 0.86661 0.91658 0.89178 0.88135 0.94979 0.90582 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.56 -21.78 16.67 -3.94 -0.07 -21.84 16 2 C 0.57 16.04 7.22 86.75 0.63 16.66 16 3 C -0.13 -2.20 5.40 -20.08 -0.11 -2.31 16 4 C -0.05 -0.65 8.13 22.74 0.18 -0.47 16 5 C 0.25 2.76 9.79 22.82 0.22 2.98 16 6 O -0.61 -16.93 17.23 -127.47 -2.20 -19.13 16 7 O -0.70 -17.74 17.83 -127.47 -2.27 -20.02 16 8 C -0.04 -0.03 9.62 22.53 0.22 0.18 16 9 C -0.08 -0.06 10.00 22.25 0.22 0.17 16 10 C 0.16 1.91 7.26 22.77 0.17 2.07 16 11 F -0.12 -2.23 16.36 44.97 0.74 -1.49 16 12 N -0.61 -16.16 3.33 -815.78 -2.71 -18.87 16 13 C 0.09 1.45 5.90 86.73 0.51 1.96 16 14 C -0.11 -1.97 6.42 31.78 0.20 -1.76 16 15 C -0.08 -2.49 2.98 -9.48 -0.03 -2.52 16 16 C 0.01 0.37 5.36 29.85 0.16 0.53 16 17 C 0.06 3.42 7.36 138.58 1.02 4.44 16 18 N -0.41 -24.40 12.43 -51.30 -0.64 -25.03 16 19 N -0.22 -14.53 13.47 37.02 0.50 -14.03 16 20 N -0.23 -14.71 13.47 37.02 0.50 -14.22 16 21 N -0.41 -24.35 12.43 -51.30 -0.64 -24.98 16 22 C 0.12 4.20 6.15 86.78 0.53 4.73 16 23 H 0.18 2.64 5.80 -2.91 -0.02 2.62 16 24 H 0.35 8.77 9.20 -74.06 -0.68 8.09 16 25 H 0.33 4.42 7.10 -74.05 -0.53 3.89 16 26 H 0.22 -1.54 6.47 -2.91 -0.02 -1.56 16 27 H 0.23 -1.87 8.06 -2.91 -0.02 -1.89 16 28 H 0.10 1.25 5.70 -2.39 -0.01 1.24 16 29 H 0.09 1.24 8.14 -2.39 -0.02 1.22 16 30 H 0.10 1.50 8.04 -2.39 -0.02 1.48 16 31 H 0.12 1.51 8.14 -2.39 -0.02 1.49 16 32 H 0.06 2.27 8.14 -2.38 -0.02 2.25 16 33 H 0.09 2.94 7.96 -2.39 -0.02 2.93 16 34 H 0.10 3.17 8.14 -2.38 -0.02 3.15 16 35 H 0.03 1.43 7.99 -2.38 -0.02 1.41 16 36 H 0.08 2.64 7.90 -2.39 -0.02 2.62 16 Total: -1.00 -99.71 321.60 -4.29 -104.00 By element: Atomic # 1 Polarization: 30.37 SS G_CDS: -1.43 Total: 28.94 kcal Atomic # 6 Polarization: 22.73 SS G_CDS: 3.93 Total: 26.67 kcal Atomic # 7 Polarization: -94.14 SS G_CDS: -2.99 Total: -97.13 kcal Atomic # 8 Polarization: -56.45 SS G_CDS: -4.54 Total: -60.99 kcal Atomic # 9 Polarization: -2.23 SS G_CDS: 0.74 Total: -1.49 kcal Total: -99.71 -4.29 -104.00 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. REAL300019914308.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 185.196 kcal (2) G-P(sol) polarization free energy of solvation -99.711 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 85.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.293 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.004 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.192 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds