Wall clock time and date at job start Tue Jan 14 2020 12:59:54 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 C 2 2 N 1.46503 * 1 3 3 C 1.46494 * 120.00193 * 2 1 4 4 C 1.52992 * 109.47219 * 90.00021 * 3 2 1 5 5 C 1.50706 * 109.47124 * 180.02562 * 4 3 2 6 6 O 1.21919 * 119.99945 * 359.97438 * 5 4 3 7 7 O 1.21924 * 119.99583 * 180.02562 * 5 4 3 8 8 C 1.34781 * 119.99812 * 180.02562 * 2 1 3 9 9 O 1.21588 * 119.99626 * 179.97438 * 8 2 1 10 10 N 1.34773 * 119.99824 * 359.97438 * 8 2 1 11 11 C 1.39943 * 119.99774 * 175.39779 * 10 8 2 12 12 C 1.38848 * 120.07043 * 35.34079 * 11 10 8 13 13 C 1.38141 * 119.93206 * 179.97438 * 12 11 10 14 14 C 1.38255 * 120.06868 * 0.02595 * 13 12 11 15 15 C 1.38309 * 120.13887 * 359.97438 * 14 13 12 16 Xx 1.81008 * 119.96245 * 179.97438 * 15 14 13 17 16 F 8.83860 * 86.65589 * 197.29197 * 2 1 3 18 17 F 1.61000 * 90.00145 * 315.00368 * 16 15 14 19 18 F 1.61005 * 89.99680 * 135.00105 * 16 15 14 20 19 F 1.61003 * 89.99777 * 45.00164 * 16 15 14 21 20 F 1.60993 * 89.99902 * 225.00312 * 16 15 14 22 21 C 1.38090 * 120.07081 * 359.70774 * 15 14 13 23 22 H 1.08995 * 109.47217 * 90.00298 * 1 2 3 24 23 H 1.08999 * 109.47050 * 209.99981 * 1 2 3 25 24 H 1.09001 * 109.46896 * 329.99749 * 1 2 3 26 25 H 1.09002 * 109.47163 * 210.00527 * 3 2 1 27 26 H 1.09005 * 109.46946 * 329.99974 * 3 2 1 28 27 H 1.09003 * 109.47606 * 299.99788 * 4 3 2 29 28 H 1.08998 * 109.47493 * 60.00359 * 4 3 2 30 29 H 0.96995 * 120.00769 * 355.39604 * 10 8 2 31 30 H 1.08002 * 120.03287 * 359.95972 * 12 11 10 32 31 H 1.07992 * 119.96215 * 179.97438 * 13 12 11 33 32 H 1.07998 * 119.92923 * 179.97438 * 14 13 12 34 33 H 1.07996 * 120.03676 * 179.97438 * 22 15 14 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2686 0.0000 4 6 2.4526 1.7103 1.4424 5 6 3.2056 3.0158 1.4424 6 8 3.5104 3.5436 0.3865 7 8 3.5107 3.5435 2.4983 8 6 2.1389 -1.1673 -0.0005 9 8 3.3548 -1.1672 -0.0010 10 7 1.4650 -2.3344 -0.0005 11 6 2.1612 -3.5444 -0.0983 12 6 3.4034 -3.6831 0.5063 13 6 4.0880 -4.8789 0.4084 14 6 3.5377 -5.9369 -0.2911 15 6 2.3005 -5.8019 -0.8946 16 9 0.9495 -8.4247 -2.6227 17 9 3.0053 -7.4537 -2.5204 18 9 0.1645 -6.9260 -1.0993 19 9 1.9964 -8.1890 -0.6164 20 9 1.1735 -6.1906 -3.0033 21 6 1.6083 -4.6112 -0.7948 22 1 -0.3633 -0.0001 -1.0276 23 1 -0.3633 -0.8900 0.5138 24 1 -0.3633 0.8900 0.5139 25 1 3.1499 1.1383 -0.5139 26 1 1.6084 2.0283 -0.5139 27 1 1.5002 1.8407 1.9563 28 1 3.0417 0.9507 1.9563 29 1 0.4974 -2.3358 0.0673 30 1 3.8341 -2.8568 1.0524 31 1 5.0544 -4.9872 0.8782 32 1 4.0751 -6.8706 -0.3666 33 1 0.6425 -4.5062 -1.2665 RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300013493684.mol2 34 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 12:59:54 Heat of formation + Delta-G solvation = 222.885135 kcal Electronic energy + Delta-G solvation = -28424.738197 eV Core-core repulsion = 23073.836073 eV Total energy + Delta-G solvation = -5350.902123 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 6.88 seconds Orbital eigenvalues (eV) -44.54591 -44.29632 -43.85720 -43.72771 -43.46483 -42.29666 -40.55908 -39.63079 -37.05681 -36.35289 -34.95011 -32.62067 -32.31890 -30.72935 -27.81462 -25.69502 -24.23212 -23.52321 -21.17029 -20.10842 -19.67196 -18.53245 -17.94061 -17.35401 -16.96239 -16.43726 -16.31433 -15.94598 -15.63173 -15.41256 -15.23213 -15.20705 -15.00345 -14.81298 -14.72041 -14.33956 -14.32371 -14.16447 -14.00262 -13.99225 -13.93336 -13.56665 -13.51293 -13.34375 -13.28359 -13.14053 -13.04067 -12.93647 -12.48108 -12.11784 -12.00161 -11.92706 -11.46769 -11.05124 -10.75864 -10.41452 -10.30372 -10.12163 -9.81783 -9.43419 -5.22717 -4.79713 -3.09473 -0.66143 -0.50928 1.14499 1.66059 2.07974 2.49844 2.83306 3.00437 3.17221 3.30029 3.60377 3.65568 4.06236 4.14053 4.18107 4.22261 4.30171 4.43607 4.61547 4.70281 4.70807 4.77804 4.86145 4.90519 4.93709 5.06051 5.23016 5.33547 5.64836 6.57322 7.14730 7.98510 8.27738 Molecular weight = 315.09amu Principal moments of inertia in cm(-1) A = 0.028274 B = 0.003026 C = 0.002890 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 990.085561 B = 9251.420639 C = 9687.538768 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.062 3.938 2 N -0.617 5.617 3 C 0.168 3.832 4 C -0.170 4.170 5 C 0.470 3.530 6 O -0.728 6.728 7 O -0.749 6.749 8 C 0.702 3.298 9 O -0.598 6.598 10 N -0.662 5.662 11 C 0.228 3.772 12 C -0.105 4.105 13 C -0.012 4.012 14 C -0.118 4.118 15 C 0.374 3.626 16 F -0.076 7.076 17 F -0.205 7.205 18 F -0.262 7.262 19 F -0.203 7.203 20 F -0.121 7.121 21 C -0.151 4.151 22 H 0.082 0.918 23 H 0.098 0.902 24 H 0.083 0.917 25 H 0.059 0.941 26 H 0.087 0.913 27 H 0.085 0.915 28 H 0.065 0.935 29 H 0.432 0.568 30 H 0.173 0.827 31 H 0.227 0.773 32 H 0.193 0.807 33 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.768 -21.902 -2.554 23.066 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 C -0.079 4.079 2 N -0.351 5.351 3 C 0.045 3.955 4 C -0.211 4.211 5 C 0.309 3.691 6 O -0.646 6.646 7 O -0.668 6.668 8 C 0.404 3.596 9 O -0.476 6.476 10 N -0.313 5.313 11 C 0.130 3.870 12 C -0.125 4.125 13 C -0.030 4.030 14 C -0.137 4.137 15 C 0.368 3.632 16 F -0.076 7.076 17 F -0.203 7.203 18 F -0.261 7.261 19 F -0.202 7.202 20 F -0.120 7.120 21 C -0.172 4.172 22 H 0.100 0.900 23 H 0.117 0.883 24 H 0.102 0.898 25 H 0.078 0.922 26 H 0.106 0.894 27 H 0.103 0.897 28 H 0.083 0.917 29 H 0.275 0.725 30 H 0.190 0.810 31 H 0.243 0.757 32 H 0.210 0.790 33 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges -5.786 -21.352 -2.553 22.269 hybrid contribution -1.305 -0.894 -0.708 1.733 sum -7.091 -22.246 -3.261 23.575 Atomic orbital electron populations 1.22208 0.76428 1.05193 1.04092 1.47240 1.08586 1.03764 1.75518 1.20835 0.96814 0.82515 0.95344 1.22445 1.01528 0.98502 0.98600 1.19244 0.78815 0.86115 0.84920 1.90581 1.65308 1.70635 1.38090 1.90591 1.66202 1.70899 1.39093 1.15893 0.85036 0.80754 0.77901 1.90945 1.12878 1.86009 1.57786 1.42570 1.11782 1.01343 1.75601 1.16916 0.93160 0.83548 0.93339 1.22257 0.93223 0.99789 0.97277 1.21799 1.00886 0.86241 0.94043 1.22238 0.91666 1.04454 0.95308 1.26829 0.86128 0.57345 0.92937 1.99964 1.86102 1.88585 1.32944 1.99933 1.51654 1.78214 1.90502 1.99925 1.87398 1.98787 1.39963 1.99913 1.86040 1.94094 1.40149 1.99949 1.30411 1.95808 1.85865 1.21223 1.06571 0.87126 1.02265 0.89971 0.88321 0.89795 0.92213 0.89429 0.89664 0.91664 0.72542 0.80983 0.75680 0.78978 0.79390 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 182. 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 C 0.06 0.82 10.24 127.77 1.31 2.13 16 2 N -0.62 -15.20 2.87 -864.93 -2.49 -17.69 16 3 C 0.17 6.24 4.69 86.38 0.41 6.65 16 4 C -0.17 -7.70 6.10 29.85 0.18 -7.52 16 5 C 0.47 29.95 8.06 71.24 0.57 30.52 16 6 O -0.73 -50.05 16.88 19.06 0.32 -49.73 16 7 O -0.75 -53.80 18.00 19.04 0.34 -53.46 16 8 C 0.70 16.87 8.12 179.05 1.45 18.32 16 9 O -0.60 -19.10 13.37 -3.99 -0.05 -19.15 16 10 N -0.66 -9.09 5.22 -317.18 -1.65 -10.75 16 11 C 0.23 2.95 6.29 38.15 0.24 3.19 16 12 C -0.11 -1.23 8.70 22.39 0.19 -1.04 16 13 C -0.01 -0.07 10.04 22.25 0.22 0.16 16 14 C -0.12 -1.17 8.62 22.29 0.19 -0.97 16 15 C 0.37 6.23 4.82 22.25 0.11 6.34 16 16 F -0.08 -2.62 16.65 44.97 0.75 -1.88 16 17 F -0.20 -5.87 15.31 44.97 0.69 -5.18 16 18 F -0.26 -7.88 15.30 44.97 0.69 -7.19 16 19 F -0.20 -5.91 15.30 44.97 0.69 -5.22 16 20 F -0.12 -3.44 15.32 44.97 0.69 -2.75 16 21 C -0.15 -1.99 8.54 22.39 0.19 -1.80 16 22 H 0.08 0.80 8.14 -2.39 -0.02 0.78 16 23 H 0.10 0.57 6.30 -2.39 -0.02 0.56 16 24 H 0.08 1.19 8.07 -2.39 -0.02 1.17 16 25 H 0.06 2.59 7.38 -2.39 -0.02 2.58 16 26 H 0.09 3.17 8.03 -2.38 -0.02 3.16 16 27 H 0.08 3.39 8.14 -2.39 -0.02 3.37 16 28 H 0.06 2.93 8.14 -2.39 -0.02 2.91 16 29 H 0.43 2.90 6.52 -92.71 -0.60 2.29 16 30 H 0.17 2.69 6.24 -2.91 -0.02 2.67 16 31 H 0.23 -0.60 8.06 -2.91 -0.02 -0.62 16 32 H 0.19 1.49 7.39 -2.91 -0.02 1.47 16 33 H 0.19 2.16 7.39 -2.91 -0.02 2.14 16 Total: -1.00 -98.78 308.24 4.23 -94.55 By element: Atomic # 1 Polarization: 23.29 SS G_CDS: -0.82 Total: 22.47 kcal Atomic # 6 Polarization: 50.89 SS G_CDS: 5.07 Total: 55.97 kcal Atomic # 7 Polarization: -24.30 SS G_CDS: -4.14 Total: -28.43 kcal Atomic # 8 Polarization: -122.95 SS G_CDS: 0.61 Total: -122.34 kcal Atomic # 9 Polarization: -25.72 SS G_CDS: 3.50 Total: -22.22 kcal Total: -98.78 4.23 -94.55 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. REAL300013493684.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 317.438 kcal (2) G-P(sol) polarization free energy of solvation -98.782 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.656 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.229 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.553 kcal (6) G-S(sol) free energy of system = (1) + (5) 222.885 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.89 seconds