Wall clock time and date at job start Mon Jan 13 2020 19:21:01 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 1.21588 * 1 3 3 N 1.34772 * 119.99916 * 2 1 4 4 C 1.39984 * 120.00428 * 354.46177 * 3 2 1 5 5 C 1.38592 * 120.01730 * 335.16524 * 4 3 2 6 6 C 1.39247 * 119.83107 * 179.79958 * 5 4 3 7 7 C 1.48481 * 120.05904 * 180.21102 * 6 5 4 8 8 N 1.32847 * 126.65990 * 359.95106 * 7 6 5 9 9 N 1.28932 * 107.55064 * 179.84175 * 8 7 6 10 10 N 1.28728 * 109.10604 * 0.43600 * 9 8 7 11 11 N 1.28932 * 109.11238 * 359.72534 * 10 9 8 12 12 C 1.39293 * 119.87942 * 0.47591 * 6 5 4 13 13 C 1.38100 * 120.04339 * 359.74728 * 12 6 5 14 14 C 1.38337 * 120.16507 * 0.02793 * 13 12 6 15 15 F 1.35104 * 119.93767 * 179.97438 * 14 13 12 16 16 C 1.47694 * 119.99688 * 179.72020 * 2 1 3 17 17 C 1.39292 * 120.10430 * 179.72934 * 16 2 1 18 18 C 1.39148 * 119.75368 * 179.76996 * 17 16 2 19 Xx 1.57001 * 120.01638 * 180.24612 * 18 17 16 20 19 O 1.41997 * 119.99841 * 180.27863 * 19 18 17 21 20 O 1.41999 * 119.99646 * 0.28138 * 19 18 17 22 21 C 1.39615 * 119.97106 * 0.52746 * 18 17 16 23 22 C 1.37907 * 120.22155 * 359.72489 * 22 18 17 24 23 C 1.38482 * 120.24174 * 359.97438 * 23 22 18 25 24 F 1.35098 * 119.98516 * 180.02562 * 24 23 22 26 25 H 0.97003 * 119.99999 * 174.45350 * 3 2 1 27 26 H 1.08003 * 120.08211 * 0.02562 * 5 4 3 28 27 H 1.07999 * 119.97777 * 179.73131 * 12 6 5 29 28 H 1.08001 * 119.91444 * 179.97438 * 13 12 6 30 29 H 1.07998 * 120.12423 * 0.02562 * 17 16 2 31 30 H 0.96705 * 113.99421 * 180.02562 * 20 19 18 32 31 H 0.96705 * 113.99567 * 180.02562 * 21 19 18 33 32 H 1.07998 * 119.89208 * 179.69803 * 22 18 17 34 33 H 1.07994 * 119.87766 * 179.97438 * 23 22 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 1.2159 0.0000 0.0000 3 7 1.8897 1.1672 0.0000 4 6 1.1948 2.3767 -0.1170 5 6 -0.0483 2.4057 -0.7292 6 6 -0.7380 3.6102 -0.8397 7 6 -2.0722 3.6463 -1.4904 8 7 -2.7287 2.6156 -2.0114 9 7 -3.8471 3.0605 -2.4736 10 7 -3.9118 4.3300 -2.2705 11 7 -2.8384 4.7167 -1.6700 12 6 -0.1717 4.7822 -0.3437 13 6 1.0693 4.7483 0.2612 14 6 1.7541 3.5518 0.3762 15 9 2.9681 3.5240 0.9684 16 6 1.9543 -1.2791 0.0062 17 6 3.3472 -1.2817 0.0006 18 6 4.0355 -2.4910 0.0114 19 8 6.3075 -3.7354 0.0159 20 8 6.3233 -1.2760 0.0055 21 6 3.3294 -3.6954 0.0167 22 6 1.9503 -3.6916 0.0170 23 6 1.2562 -2.4933 0.0126 24 9 -0.0948 -2.4956 0.0134 25 1 2.8564 1.1692 0.0812 26 1 -0.4825 1.4956 -1.1162 27 1 -0.7034 5.7181 -0.4325 28 1 1.5066 5.6583 0.6447 29 1 3.8910 -0.3487 -0.0080 30 1 7.2699 -3.6405 0.0156 31 1 7.2844 -1.3833 0.0052 32 1 3.8649 -4.6333 0.0201 33 1 1.4097 -4.6265 0.0207 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019814578.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 19:21:01 Heat of formation + Delta-G solvation = 74.474420 kcal Electronic energy + Delta-G solvation = -28922.614176 eV Core-core repulsion = 24048.971050 eV Total energy + Delta-G solvation = -4873.643126 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.081 amu Computer time = 1.85 seconds Orbital eigenvalues (eV) -50.43885 -50.02269 -43.43059 -42.17447 -40.51245 -39.38073 -36.44830 -33.74184 -33.25475 -33.21379 -33.01252 -32.66311 -31.78716 -30.97673 -29.94189 -26.24718 -24.91398 -24.58816 -23.74712 -22.80384 -22.01952 -21.65119 -19.94156 -18.96923 -18.65993 -18.33223 -17.76600 -17.44384 -17.09236 -16.77763 -16.62549 -16.47784 -16.25276 -16.13247 -15.99632 -15.44034 -15.24938 -15.17698 -14.87575 -14.81252 -14.59792 -14.37579 -14.19134 -13.73960 -13.47100 -13.24630 -12.85104 -12.54083 -12.10373 -11.42284 -11.40919 -11.32971 -11.31083 -11.11194 -10.84609 -10.82319 -10.74334 -10.69694 -10.23403 -9.60542 -9.09172 -6.59560 -3.18357 -1.25061 -0.88985 -0.21520 0.08625 1.07335 1.33424 1.76038 2.00191 2.02182 2.31941 2.48780 2.75145 2.81912 2.96563 2.98737 3.08878 3.32064 3.56160 3.67855 3.96416 4.01026 4.11205 4.15809 4.23257 4.26092 4.49680 4.66647 4.80222 4.83276 4.86516 5.01841 5.10211 5.47643 5.62787 5.67544 5.79613 5.88599 6.11960 6.36813 6.55541 6.57922 8.86115 Molecular weight = 333.08amu Principal moments of inertia in cm(-1) A = 0.013921 B = 0.003530 C = 0.002908 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2010.898031 B = 7930.427626 C = 9626.965687 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.513 6.513 2 C 0.559 3.441 3 N -0.646 5.646 4 C 0.116 3.884 5 C -0.095 4.095 6 C 0.016 3.984 7 C 0.089 3.911 8 N -0.387 5.387 9 N -0.212 5.212 10 N -0.209 5.209 11 N -0.382 5.382 12 C -0.084 4.084 13 C -0.109 4.109 14 C 0.077 3.923 15 F -0.127 7.127 16 C -0.133 4.133 17 C -0.040 4.040 18 C 0.306 3.694 19 O -0.704 6.704 20 O -0.718 6.718 21 C -0.022 4.022 22 C -0.075 4.075 23 C 0.179 3.821 24 F -0.100 7.100 25 H 0.429 0.571 26 H 0.138 0.862 27 H 0.142 0.858 28 H 0.184 0.816 29 H 0.188 0.812 30 H 0.342 0.658 31 H 0.340 0.660 32 H 0.214 0.786 33 H 0.239 0.761 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.870 -14.820 8.504 25.456 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 -0.389 6.389 2 C 0.347 3.653 3 N -0.293 5.293 4 C 0.020 3.980 5 C -0.117 4.117 6 C 0.011 3.989 7 C -0.190 4.190 8 N -0.252 5.252 9 N -0.203 5.203 10 N -0.201 5.201 11 N -0.247 5.247 12 C -0.105 4.105 13 C -0.127 4.127 14 C 0.054 3.946 15 F -0.106 7.106 16 C -0.138 4.138 17 C -0.058 4.058 18 C 0.297 3.703 19 O -0.535 6.535 20 O -0.549 6.549 21 C -0.039 4.039 22 C -0.092 4.092 23 C 0.158 3.842 24 F -0.078 7.078 25 H 0.270 0.730 26 H 0.156 0.844 27 H 0.160 0.840 28 H 0.201 0.799 29 H 0.205 0.795 30 H 0.178 0.822 31 H 0.176 0.824 32 H 0.230 0.770 33 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges 15.445 -14.833 7.990 22.856 hybrid contribution 3.040 0.359 0.181 3.067 sum 18.485 -14.474 8.171 24.859 Atomic orbital electron populations 1.91025 1.13881 1.86569 1.47409 1.18030 0.86873 0.83517 0.76917 1.43008 1.11626 1.03043 1.71613 1.17298 0.93919 0.85159 1.01591 1.21061 0.93690 0.98506 0.98461 1.17596 0.88888 0.94613 0.97755 1.24390 0.99250 0.88116 1.07262 1.74853 1.03129 1.30215 1.16959 1.77890 1.14476 1.05615 1.22330 1.77862 1.17547 1.07173 1.17488 1.74777 1.01791 1.29061 1.19098 1.21148 0.95092 0.97557 0.96690 1.21132 0.93768 0.97718 1.00115 1.17254 0.83386 0.93351 1.00589 1.91501 1.40440 1.97168 1.81445 1.19370 0.88771 0.93415 1.12215 1.21295 0.89046 1.00533 0.94913 1.28202 0.36846 0.94107 1.11135 1.93401 1.24111 1.36033 1.99985 1.93417 1.23971 1.37554 1.99986 1.21961 0.90245 0.99156 0.92586 1.21592 0.88082 0.99169 1.00374 1.18353 0.78479 0.93053 0.94332 1.91741 1.27232 1.97060 1.91739 0.73039 0.84391 0.83996 0.79899 0.79493 0.82209 0.82370 0.76961 0.74502 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 -0.51 -17.88 12.49 -3.99 -0.05 -17.93 16 2 C 0.56 13.70 7.57 86.74 0.66 14.36 16 3 N -0.65 -14.81 5.25 -306.12 -1.61 -16.42 16 4 C 0.12 3.49 6.43 38.15 0.25 3.73 16 5 C -0.09 -3.78 8.37 22.60 0.19 -3.59 16 6 C 0.02 0.70 5.87 -20.05 -0.12 0.58 16 7 C 0.09 5.06 7.93 137.44 1.09 6.14 16 8 N -0.39 -23.98 12.15 -52.23 -0.63 -24.62 16 9 N -0.21 -13.67 13.45 37.02 0.50 -13.17 16 10 N -0.21 -13.36 13.45 37.02 0.50 -12.86 16 11 N -0.38 -22.96 12.15 -52.23 -0.63 -23.60 16 12 C -0.08 -2.95 9.69 22.49 0.22 -2.73 16 13 C -0.11 -2.82 10.00 22.26 0.22 -2.60 16 14 C 0.08 2.01 7.31 22.52 0.16 2.18 16 15 F -0.13 -2.83 16.80 44.97 0.76 -2.08 16 16 C -0.13 -1.98 5.87 -20.08 -0.12 -2.09 16 17 C -0.04 -0.48 9.23 22.74 0.21 -0.27 16 18 C 0.31 3.85 9.79 22.82 0.22 4.07 16 19 O -0.70 -18.34 17.23 -127.47 -2.20 -20.53 16 20 O -0.72 -20.47 17.23 -127.47 -2.20 -22.66 16 21 C -0.02 -0.09 9.74 22.52 0.22 0.13 16 22 C -0.07 -0.12 10.00 22.25 0.22 0.10 16 23 C 0.18 2.06 7.29 22.77 0.17 2.23 16 24 F -0.10 -1.92 15.54 44.97 0.70 -1.23 16 25 H 0.43 6.75 6.49 -92.71 -0.60 6.15 16 26 H 0.14 6.25 5.60 -2.91 -0.02 6.24 16 27 H 0.14 4.99 7.88 -2.91 -0.02 4.97 16 28 H 0.18 3.24 8.06 -2.91 -0.02 3.21 16 29 H 0.19 2.13 6.12 -2.91 -0.02 2.11 16 30 H 0.34 7.58 8.90 -74.05 -0.66 6.92 16 31 H 0.34 8.20 8.90 -74.05 -0.66 7.54 16 32 H 0.21 0.15 7.76 -2.91 -0.02 0.13 16 33 H 0.24 -1.66 8.06 -2.91 -0.02 -1.68 16 Total: -1.00 -93.94 318.62 -3.32 -97.27 By element: Atomic # 1 Polarization: 37.64 SS G_CDS: -2.05 Total: 35.60 kcal Atomic # 6 Polarization: 18.65 SS G_CDS: 3.59 Total: 22.24 kcal Atomic # 7 Polarization: -88.79 SS G_CDS: -1.88 Total: -90.67 kcal Atomic # 8 Polarization: -56.69 SS G_CDS: -4.44 Total: -61.13 kcal Atomic # 9 Polarization: -4.75 SS G_CDS: 1.45 Total: -3.30 kcal Total: -93.94 -3.32 -97.27 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. REAL300019814578.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 171.742 kcal (2) G-P(sol) polarization free energy of solvation -93.943 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 77.799 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.324 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.268 kcal (6) G-S(sol) free energy of system = (1) + (5) 74.474 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.86 seconds