Wall clock time and date at job start Mon Jan 13 2020 19:20:39 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 1.21539 * 1 3 3 N 1.34779 * 119.99913 * 2 1 4 4 C 1.39950 * 120.00039 * 354.46136 * 3 2 1 5 5 C 1.38596 * 120.02590 * 335.16974 * 4 3 2 6 6 C 1.39245 * 119.83737 * 179.74624 * 5 4 3 7 7 C 1.48478 * 120.06440 * 180.26992 * 6 5 4 8 8 N 1.32850 * 126.65320 * 359.92047 * 7 6 5 9 9 N 1.28933 * 107.54859 * 179.83536 * 8 7 6 10 10 N 1.28739 * 109.10565 * 0.43011 * 9 8 7 11 11 N 1.28929 * 109.10862 * 359.73344 * 10 9 8 12 12 C 1.39299 * 119.87854 * 0.49921 * 6 5 4 13 13 C 1.38100 * 120.04188 * 359.75085 * 12 6 5 14 14 C 1.38339 * 120.17230 * 0.02562 * 13 12 6 15 15 F 1.35103 * 119.94308 * 179.97438 * 14 13 12 16 16 C 1.48054 * 119.99982 * 180.02562 * 2 1 3 17 17 C 1.39550 * 120.02661 * 0.02562 * 16 2 1 18 18 C 1.37868 * 119.97750 * 180.27648 * 17 16 2 19 19 C 1.39347 * 120.02234 * 359.51728 * 18 17 16 20 Xx 1.57003 * 119.97623 * 180.23025 * 19 18 17 21 20 O 1.42002 * 119.99942 * 180.22762 * 20 19 18 22 21 O 1.41999 * 119.99784 * 0.23010 * 20 19 18 23 22 C 1.39344 * 120.04931 * 0.46108 * 19 18 17 24 23 C 1.37870 * 120.02503 * 359.79375 * 23 19 18 25 24 H 0.97003 * 119.99667 * 174.46563 * 3 2 1 26 25 H 1.08006 * 120.08088 * 359.97438 * 5 4 3 27 26 H 1.07998 * 119.97833 * 179.72374 * 12 6 5 28 27 H 1.07999 * 119.91617 * 180.02562 * 13 12 6 29 28 H 1.07996 * 120.01159 * 359.97438 * 17 16 2 30 29 H 1.07998 * 119.99013 * 179.74312 * 18 17 16 31 30 H 0.96701 * 113.99621 * 180.02562 * 21 20 19 32 31 H 0.96704 * 114.00037 * 179.97438 * 22 20 19 33 32 H 1.07998 * 119.98841 * 179.77545 * 23 19 18 34 33 H 1.07998 * 120.01086 * 179.97438 * 24 23 19 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1944 2.3764 -0.1170 5 6 -0.0487 2.4055 -0.7291 6 6 -0.7390 3.6098 -0.8386 7 6 -2.0737 3.6458 -1.4880 8 7 -2.7302 2.6150 -2.0091 9 7 -3.8493 3.0596 -2.4699 10 7 -3.9146 4.3290 -2.2655 11 7 -2.8408 4.7157 -1.6658 12 6 -0.1729 4.7818 -0.3421 13 6 1.0684 4.7479 0.2622 14 6 1.7538 3.5517 0.3763 15 9 2.9681 3.5240 0.9679 16 6 1.9557 -1.2822 -0.0006 17 6 1.2585 -2.4910 -0.0017 18 6 1.9488 -3.6844 0.0036 19 6 3.3423 -3.6838 -0.0002 20 8 5.5473 -5.0434 0.0013 21 8 3.4173 -6.2732 -0.0003 22 6 4.0395 -2.4774 0.0004 23 6 3.3512 -1.2828 0.0005 24 1 2.8559 1.1691 0.0810 25 1 -0.4827 1.4956 -1.1168 26 1 -0.7049 5.7175 -0.4302 27 1 1.5052 5.6577 0.6469 28 1 0.1785 -2.4918 -0.0017 29 1 1.4094 -4.6201 0.0069 30 1 5.9406 -5.9268 0.0011 31 1 3.9857 -7.0556 -0.0004 32 1 5.1195 -2.4780 0.0011 33 1 3.8918 -0.3478 0.0014 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 REAL300019814577.mol2 34 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 19:20:39 Heat of formation + Delta-G solvation = 111.411761 kcal Electronic energy + Delta-G solvation = -26043.523247 eV Core-core repulsion = 21640.935820 eV Total energy + Delta-G solvation = -4402.587427 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 0.92 seconds Orbital eigenvalues (eV) -49.93540 -43.40360 -42.17475 -40.53568 -39.26958 -36.37358 -33.33253 -33.20640 -33.11789 -32.91908 -32.75765 -32.59436 -30.78699 -29.85310 -25.69547 -24.74126 -24.40804 -23.85511 -22.74366 -22.01004 -21.53442 -19.90443 -18.66865 -18.31070 -17.27420 -17.09689 -16.83641 -16.46748 -16.38664 -16.35425 -16.26151 -16.07143 -15.71546 -15.33327 -15.09706 -14.99486 -14.65094 -14.58246 -14.53063 -14.14985 -13.66344 -13.41992 -12.85419 -12.80580 -12.50800 -12.00876 -11.38575 -11.37878 -11.26864 -11.24255 -10.96152 -10.85071 -10.82235 -10.79819 -10.68955 -10.23256 -9.52773 -9.02459 -6.60959 -3.04336 -1.17366 -0.47713 -0.14666 0.15706 1.19230 1.48591 1.94441 2.04091 2.15925 2.72101 2.86886 2.94996 3.02971 3.06011 3.27633 3.35833 3.40719 3.74058 4.07989 4.08910 4.21015 4.23996 4.31676 4.39757 4.48076 4.69144 4.75263 4.83359 4.89845 4.94975 5.08108 5.17477 5.49760 5.69153 5.73788 5.86029 6.07028 6.14774 6.37878 6.56287 6.76363 8.88527 Molecular weight = 315.09amu Principal moments of inertia in cm(-1) A = 0.017141 B = 0.003231 C = 0.002756 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1633.156026 B = 8663.731545 C =10157.872960 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.528 6.528 2 C 0.560 3.440 3 N -0.641 5.641 4 C 0.120 3.880 5 C -0.096 4.096 6 C 0.013 3.987 7 C 0.089 3.911 8 N -0.387 5.387 9 N -0.213 5.213 10 N -0.211 5.211 11 N -0.385 5.385 12 C -0.087 4.087 13 C -0.112 4.112 14 C 0.081 3.919 15 F -0.123 7.123 16 C -0.115 4.115 17 C 0.000 4.000 18 C -0.104 4.104 19 C 0.348 3.652 20 O -0.725 6.725 21 O -0.737 6.737 22 C -0.096 4.096 23 C -0.007 4.007 24 H 0.434 0.566 25 H 0.139 0.861 26 H 0.137 0.863 27 H 0.181 0.819 28 H 0.190 0.810 29 H 0.186 0.814 30 H 0.338 0.662 31 H 0.336 0.664 32 H 0.200 0.800 33 H 0.217 0.783 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.243 -5.170 8.452 23.440 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 -0.404 6.404 2 C 0.348 3.652 3 N -0.289 5.289 4 C 0.024 3.976 5 C -0.119 4.119 6 C 0.008 3.992 7 C -0.190 4.190 8 N -0.251 5.251 9 N -0.205 5.205 10 N -0.202 5.202 11 N -0.250 5.250 12 C -0.108 4.108 13 C -0.130 4.130 14 C 0.058 3.942 15 F -0.102 7.102 16 C -0.118 4.118 17 C -0.018 4.018 18 C -0.122 4.122 19 C 0.341 3.659 20 O -0.557 6.557 21 O -0.569 6.569 22 C -0.113 4.113 23 C -0.024 4.024 24 H 0.276 0.724 25 H 0.157 0.843 26 H 0.155 0.845 27 H 0.199 0.801 28 H 0.207 0.793 29 H 0.203 0.797 30 H 0.173 0.827 31 H 0.171 0.829 32 H 0.216 0.784 33 H 0.234 0.766 Dipole moment (debyes) X Y Z Total from point charges 18.629 -3.883 7.941 20.619 hybrid contribution 1.780 -2.414 0.164 3.004 sum 20.409 -6.296 8.105 22.844 Atomic orbital electron populations 1.90962 1.14874 1.87026 1.47524 1.18325 0.86880 0.83700 0.76284 1.42952 1.11755 1.02612 1.71566 1.17230 0.93720 0.85449 1.01188 1.21088 0.93937 0.98304 0.98528 1.17612 0.88794 0.94834 0.97914 1.24460 0.99359 0.88029 1.07165 1.74842 1.03086 1.30202 1.17018 1.77896 1.14541 1.05640 1.22384 1.77871 1.17617 1.07186 1.17547 1.74773 1.01810 1.29205 1.19195 1.21121 0.95285 0.97454 0.96971 1.21119 0.93721 0.98004 1.00189 1.17163 0.83416 0.93156 1.00425 1.91501 1.40126 1.97147 1.81399 1.20177 0.94634 0.92855 1.04118 1.21446 1.02121 0.85368 0.92860 1.21685 0.88529 1.01527 1.00416 1.28955 0.80216 0.49783 1.06901 1.93412 1.37049 1.25213 1.99986 1.93440 1.33402 1.30048 1.99985 1.21838 1.06131 0.83651 0.99640 1.21773 0.90867 0.95987 0.93804 0.72443 0.84340 0.84492 0.80141 0.79335 0.79734 0.82711 0.82931 0.78351 0.76620 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.53 -15.61 13.50 -3.84 -0.05 -15.66 16 2 C 0.56 10.13 7.58 86.85 0.66 10.79 16 3 N -0.64 -9.94 5.25 -305.82 -1.61 -11.54 16 4 C 0.12 2.97 6.43 38.16 0.25 3.21 16 5 C -0.10 -3.47 8.36 22.60 0.19 -3.28 16 6 C 0.01 0.53 5.87 -20.05 -0.12 0.41 16 7 C 0.09 4.90 7.93 137.43 1.09 5.99 16 8 N -0.39 -23.31 12.15 -52.23 -0.63 -23.94 16 9 N -0.21 -13.51 13.46 37.02 0.50 -13.01 16 10 N -0.21 -13.24 13.45 37.02 0.50 -12.74 16 11 N -0.39 -22.64 12.15 -52.23 -0.63 -23.27 16 12 C -0.09 -2.85 9.69 22.49 0.22 -2.64 16 13 C -0.11 -2.53 10.00 22.26 0.22 -2.30 16 14 C 0.08 1.72 7.31 22.52 0.16 1.88 16 15 F -0.12 -1.97 16.80 44.97 0.76 -1.21 16 16 C -0.11 -1.06 5.88 -20.04 -0.12 -1.18 16 17 C 0.00 0.00 9.58 22.50 0.22 0.22 16 18 C -0.10 -1.19 9.74 22.45 0.22 -0.97 16 19 C 0.35 5.15 9.79 22.80 0.22 5.37 16 20 O -0.72 -21.95 17.23 -127.47 -2.20 -24.14 16 21 O -0.74 -23.90 17.23 -127.47 -2.20 -26.09 16 22 C -0.10 -0.62 9.74 22.45 0.22 -0.40 16 23 C -0.01 -0.02 9.53 22.50 0.21 0.20 16 24 H 0.43 2.35 6.49 -92.71 -0.60 1.75 16 25 H 0.14 5.74 5.60 -2.91 -0.02 5.72 16 26 H 0.14 4.59 7.88 -2.91 -0.02 4.57 16 27 H 0.18 2.66 8.06 -2.91 -0.02 2.64 16 28 H 0.19 1.90 7.64 -2.91 -0.02 1.88 16 29 H 0.19 2.22 7.75 -2.91 -0.02 2.20 16 30 H 0.34 8.90 8.90 -74.06 -0.66 8.24 16 31 H 0.34 9.39 8.90 -74.05 -0.66 8.73 16 32 H 0.20 0.96 7.75 -2.91 -0.02 0.94 16 33 H 0.22 -1.41 6.41 -2.91 -0.02 -1.42 16 Total: -1.00 -95.08 314.03 -3.99 -99.07 By element: Atomic # 1 Polarization: 37.31 SS G_CDS: -2.07 Total: 35.25 kcal Atomic # 6 Polarization: 13.67 SS G_CDS: 3.64 Total: 17.31 kcal Atomic # 7 Polarization: -82.64 SS G_CDS: -1.88 Total: -84.52 kcal Atomic # 8 Polarization: -61.45 SS G_CDS: -4.44 Total: -65.89 kcal Atomic # 9 Polarization: -1.97 SS G_CDS: 0.76 Total: -1.21 kcal Total: -95.08 -3.99 -99.07 kcal The number of atoms in the molecule is 33 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. REAL300019814577.mol2 34 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 210.480 kcal (2) G-P(sol) polarization free energy of solvation -95.075 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 115.405 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.993 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.069 kcal (6) G-S(sol) free energy of system = (1) + (5) 111.412 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.92 seconds