Wall clock time and date at job start Wed Jan 15 2020 11:10:01 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= 0 * 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 1.46898 * 1 3 3 H 1.00900 * 109.47036 * 2 1 4 4 C 1.46899 * 109.46902 * 240.00237 * 2 1 3 5 5 C 1.50700 * 109.47205 * 65.00128 * 4 2 1 6 6 C 1.38219 * 119.99679 * 270.27190 * 5 4 2 7 7 C 1.38260 * 119.99583 * 179.97438 * 6 5 4 8 8 C 1.38209 * 120.00427 * 359.97438 * 7 6 5 9 9 C 1.38265 * 119.99844 * 359.97382 * 8 7 6 10 Xx 1.81002 * 119.99977 * 179.97438 * 9 8 7 11 10 F 7.25788 * 111.43199 * 308.19944 * 2 1 3 12 11 F 1.61004 * 89.99709 * 314.99939 * 10 9 8 13 12 F 1.60993 * 89.99987 * 135.00035 * 10 9 8 14 13 F 1.61003 * 90.00097 * 44.99720 * 10 9 8 15 14 F 1.61002 * 89.99932 * 225.00074 * 10 9 8 16 15 C 1.38212 * 119.99952 * 359.81397 * 9 8 7 17 16 C 1.46899 * 109.47279 * 120.00272 * 2 1 3 18 17 C 1.50703 * 109.46975 * 294.17411 * 17 2 1 19 18 C 1.38211 * 120.00160 * 98.54949 * 18 17 2 20 19 C 1.38248 * 120.00012 * 180.02562 * 19 18 17 21 20 C 1.38217 * 120.00285 * 359.97438 * 20 19 18 22 21 C 1.38258 * 119.99685 * 359.97438 * 21 20 19 23 22 C 1.38218 * 119.99970 * 359.81572 * 22 21 20 24 23 C 1.50697 * 119.99965 * 179.97438 * 23 22 21 25 24 C 1.50693 * 109.47267 * 269.47795 * 24 23 22 26 25 O 1.21917 * 120.00255 * 6.32802 * 25 24 23 27 26 O 1.21933 * 119.99787 * 186.32656 * 25 24 23 28 27 H 1.09003 * 109.47399 * 294.84226 * 1 2 3 29 28 H 1.08994 * 109.47546 * 54.84690 * 1 2 3 30 29 H 1.09008 * 109.47342 * 174.84420 * 1 2 3 31 30 H 1.08999 * 109.47255 * 184.99550 * 4 2 1 32 31 H 1.09002 * 109.47207 * 304.99981 * 4 2 1 33 32 H 1.07994 * 120.00040 * 359.97438 * 6 5 4 34 33 H 1.07998 * 119.99588 * 179.97438 * 7 6 5 35 34 H 1.07998 * 120.00517 * 179.97438 * 8 7 6 36 35 H 1.07996 * 120.00063 * 179.97438 * 16 9 8 37 36 H 1.09002 * 109.47007 * 54.17204 * 17 2 1 38 37 H 1.08995 * 109.47235 * 174.16944 * 17 2 1 39 38 H 1.08006 * 120.00005 * 359.97438 * 19 18 17 40 39 H 1.08002 * 120.00109 * 179.97438 * 20 19 18 41 40 H 1.07999 * 120.00250 * 179.97438 * 21 20 19 42 41 H 1.07996 * 119.99806 * 179.97438 * 22 21 20 43 42 H 1.09003 * 109.46971 * 29.47643 * 24 23 22 44 43 H 1.09005 * 109.47061 * 149.47217 * 24 23 22 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 1.4690 0.0000 0.0000 3 1 1.8053 0.9513 0.0000 4 6 1.9586 -0.6924 -1.1995 5 6 1.5599 0.0859 -2.4268 6 6 0.3517 -0.1722 -3.0465 7 6 -0.0143 0.5423 -4.1722 8 6 0.8277 1.5149 -4.6775 9 6 2.0358 1.7738 -4.0569 10 9 4.1210 4.1779 -5.3093 11 9 2.8958 2.4835 -6.2074 12 9 3.3818 3.6105 -3.2306 13 9 1.8856 4.0430 -4.8915 14 9 4.3920 2.0511 -4.5465 15 6 2.3998 1.0626 -2.9290 16 6 1.9587 -0.6925 1.1994 17 6 1.5776 0.0962 2.4257 18 6 0.4635 -0.2637 3.1603 19 6 0.1136 0.4602 4.2849 20 6 0.8781 1.5436 4.6750 21 6 1.9931 1.9030 3.9407 22 6 2.3454 1.1766 2.8188 23 6 3.5604 1.5687 2.0182 24 6 3.1587 2.5410 0.9392 25 8 2.0192 2.9729 0.9012 26 8 3.9733 2.8959 0.1042 27 1 -0.3634 0.4317 0.9326 28 1 -0.3634 0.5916 -0.8402 29 1 -0.3634 -1.0236 -0.0924 30 1 3.0449 -0.7706 -1.1559 31 1 1.5240 -1.6910 -1.2454 32 1 -0.3064 -0.9319 -2.6515 33 1 -0.9581 0.3403 -4.6567 34 1 0.5420 2.0727 -5.5570 35 1 3.3436 1.2646 -2.4445 36 1 1.5126 -1.6857 1.2530 37 1 3.0436 -0.7838 1.1487 38 1 -0.1341 -1.1101 2.8552 39 1 -0.7571 0.1792 4.8587 40 1 0.6046 2.1094 5.5533 41 1 2.5902 2.7498 4.2452 42 1 4.2928 2.0375 2.6754 43 1 3.9974 0.6802 1.5624 RHF calculation, no. of doubly occupied orbitals= 69 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613839.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:10:01 Heat of formation + Delta-G solvation = 364.831365 kcal Electronic energy + Delta-G solvation = -37062.399902 eV Core-core repulsion = 31392.351733 eV Total energy + Delta-G solvation = -5670.048169 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 363.135 amu Computer time = 47.85 seconds Orbital eigenvalues (eV) -44.49557 -44.34275 -44.23602 -44.16177 -43.59566 -42.93068 -41.12410 -39.89259 -39.30579 -35.08871 -34.47213 -33.62995 -32.71781 -32.33170 -29.39746 -28.88951 -27.87232 -25.55851 -24.03652 -23.48735 -22.99927 -22.20828 -20.14070 -19.41030 -18.40114 -18.15127 -17.91824 -17.25654 -17.04973 -16.61451 -16.47873 -16.09426 -15.85649 -15.61939 -15.37190 -15.33817 -15.27885 -15.07619 -14.99947 -14.80777 -14.35162 -14.27020 -14.23274 -14.16152 -14.10154 -13.97833 -13.86000 -13.73852 -13.70602 -13.68964 -13.60738 -13.47049 -13.40708 -13.21567 -13.10925 -12.93366 -12.83686 -12.36358 -12.00394 -11.98690 -11.90740 -11.47709 -10.93296 -10.86124 -10.51709 -10.38559 -10.10875 -9.87547 -9.34680 -5.32750 -4.87274 -3.11269 -0.89683 -0.72003 0.09961 0.45738 1.07977 1.82379 2.29390 2.63452 2.75689 2.78778 2.86781 2.91584 3.09127 3.26429 3.30235 3.53494 3.58455 3.67521 3.76326 3.86863 3.95330 4.06432 4.16447 4.20050 4.23478 4.30792 4.32115 4.36433 4.44299 4.45316 4.49226 4.59496 4.61271 4.70635 4.72111 4.72879 4.82130 5.03354 5.05399 5.06345 5.40078 5.56949 5.64774 6.04510 7.86541 8.17480 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.068 4.068 2 N -0.407 5.407 3 H 0.410 0.590 4 C 0.039 3.961 5 C -0.082 4.082 6 C -0.039 4.039 7 C -0.034 4.034 8 C -0.102 4.102 9 C 0.309 3.691 10 F -0.224 7.224 11 F -0.159 7.159 12 F -0.134 7.134 13 F -0.173 7.173 14 F -0.174 7.174 15 C -0.113 4.113 16 C 0.044 3.956 17 C -0.147 4.147 18 C -0.068 4.068 19 C -0.140 4.140 20 C -0.108 4.108 21 C -0.152 4.152 22 C -0.033 4.033 23 C -0.167 4.167 24 C 0.473 3.527 25 O -0.703 6.703 26 O -0.731 6.731 27 H 0.102 0.898 28 H 0.114 0.886 29 H 0.196 0.804 30 H 0.142 0.858 31 H 0.238 0.762 32 H 0.254 0.746 33 H 0.236 0.764 34 H 0.180 0.820 35 H 0.152 0.848 36 H 0.212 0.788 37 H 0.130 0.870 38 H 0.192 0.808 39 H 0.151 0.849 40 H 0.124 0.876 41 H 0.088 0.912 42 H 0.062 0.938 43 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.853 -29.971 3.678 36.137 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 -0.209 4.209 2 N 0.013 4.987 3 H 0.247 0.753 4 C -0.080 4.080 5 C -0.082 4.082 6 C -0.055 4.055 7 C -0.051 4.051 8 C -0.120 4.120 9 C 0.305 3.695 10 F -0.224 7.224 11 F -0.157 7.157 12 F -0.133 7.133 13 F -0.172 7.172 14 F -0.173 7.173 15 C -0.131 4.131 16 C -0.075 4.075 17 C -0.148 4.148 18 C -0.086 4.086 19 C -0.157 4.157 20 C -0.127 4.127 21 C -0.171 4.171 22 C -0.034 4.034 23 C -0.206 4.206 24 C 0.312 3.688 25 O -0.621 6.621 26 O -0.649 6.649 27 H 0.120 0.880 28 H 0.132 0.868 29 H 0.214 0.786 30 H 0.160 0.840 31 H 0.255 0.745 32 H 0.270 0.730 33 H 0.253 0.747 34 H 0.197 0.803 35 H 0.170 0.830 36 H 0.229 0.771 37 H 0.148 0.852 38 H 0.209 0.791 39 H 0.169 0.831 40 H 0.142 0.858 41 H 0.107 0.893 42 H 0.081 0.919 43 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges -20.042 -29.978 3.413 36.222 hybrid contribution 2.769 3.654 -0.109 4.586 sum -17.273 -26.324 3.304 31.658 Atomic orbital electron populations 1.24574 0.74704 1.12569 1.09010 1.45912 1.18311 1.19891 1.14559 0.75283 1.23228 1.07644 0.99898 0.77207 1.20046 0.94221 0.94454 0.99520 1.22752 0.93099 0.97853 0.91820 1.22371 0.98753 0.88504 0.95466 1.22569 0.86777 0.99272 1.03334 1.27677 0.75890 0.71311 0.94639 2.00000 1.71668 1.96471 1.54221 1.99916 1.65505 1.97835 1.52472 1.99934 1.89468 1.95852 1.28064 1.99917 1.41749 1.94715 1.80790 1.99921 1.71617 1.78184 1.67573 1.22013 1.04569 0.94017 0.92542 1.22910 1.06068 0.99508 0.79041 1.19518 0.98152 0.97554 0.99531 1.21555 0.94254 0.99609 0.93206 1.21545 1.00436 0.95232 0.98525 1.21470 0.94076 0.97851 0.99264 1.21094 0.99117 0.99703 0.97174 1.19570 0.95466 0.94789 0.93583 1.21832 0.97063 1.02221 0.99447 1.18967 0.85113 0.81544 0.83179 1.90669 1.26322 1.64115 1.80950 1.90814 1.58468 1.67981 1.47659 0.87978 0.86758 0.78616 0.84015 0.74517 0.73008 0.74744 0.80331 0.83046 0.77108 0.85161 0.79114 0.83115 0.85799 0.89316 0.91928 0.87173 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 717. 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 -0.07 2.24 8.28 127.69 1.06 3.30 16 2 N -0.41 10.39 0.47 -931.65 -0.44 9.95 16 3 H 0.41 -3.98 4.64 -89.69 -0.42 -4.40 16 4 C 0.04 -1.31 4.81 85.56 0.41 -0.89 16 5 C -0.08 1.98 4.73 -19.86 -0.09 1.89 16 6 C -0.04 1.28 7.94 22.27 0.18 1.46 16 7 C -0.03 0.93 10.05 22.27 0.22 1.15 16 8 C -0.10 1.13 8.62 22.27 0.19 1.32 16 9 C 0.31 0.37 4.82 22.27 0.11 0.47 16 10 F -0.22 -7.74 16.66 44.97 0.75 -6.99 16 11 F -0.16 -2.97 15.31 44.97 0.69 -2.28 16 12 F -0.13 -4.10 15.31 44.97 0.69 -3.41 16 13 F -0.17 -3.85 15.32 44.97 0.69 -3.17 16 14 F -0.17 -4.00 15.31 44.97 0.69 -3.31 16 15 C -0.11 0.66 8.28 22.27 0.18 0.84 16 16 C 0.04 -1.16 4.25 85.56 0.36 -0.80 16 17 C -0.15 1.81 4.48 -19.87 -0.09 1.72 16 18 C -0.07 1.12 8.34 22.27 0.19 1.31 16 19 C -0.14 1.16 10.05 22.27 0.22 1.39 16 20 C -0.11 -0.09 10.05 22.27 0.22 0.14 16 21 C -0.15 -1.16 9.70 22.27 0.22 -0.95 16 22 C -0.03 -0.10 4.36 -19.87 -0.09 -0.19 16 23 C -0.17 -1.83 5.39 29.10 0.16 -1.67 16 24 C 0.47 11.92 6.20 71.23 0.44 12.36 16 25 O -0.70 -19.75 15.84 19.06 0.30 -19.45 16 26 O -0.73 -27.13 18.00 19.01 0.34 -26.79 16 27 H 0.10 -2.64 6.07 -2.39 -0.01 -2.65 16 28 H 0.11 -3.69 6.29 -2.39 -0.02 -3.71 16 29 H 0.20 -9.47 8.02 -2.38 -0.02 -9.49 16 30 H 0.14 -4.41 7.96 -2.39 -0.02 -4.43 16 31 H 0.24 -11.79 7.97 -2.39 -0.02 -11.81 16 32 H 0.25 -12.22 7.95 -2.91 -0.02 -12.25 16 33 H 0.24 -8.45 8.06 -2.91 -0.02 -8.47 16 34 H 0.18 -1.70 7.40 -2.91 -0.02 -1.72 16 35 H 0.15 0.44 7.40 -2.91 -0.02 0.42 16 36 H 0.21 -8.79 7.98 -2.39 -0.02 -8.80 16 37 H 0.13 -3.30 6.20 -2.39 -0.01 -3.31 16 38 H 0.19 -5.55 8.05 -2.91 -0.02 -5.58 16 39 H 0.15 -1.98 8.06 -2.91 -0.02 -2.01 16 40 H 0.12 -0.06 8.06 -2.91 -0.02 -0.09 16 41 H 0.09 1.13 8.06 -2.91 -0.02 1.10 16 42 H 0.06 0.99 8.08 -2.39 -0.02 0.97 16 43 H 0.11 0.16 6.13 -2.38 -0.01 0.14 16 Total: 0.00 -115.52 364.91 6.85 -108.67 By element: Atomic # 1 Polarization: -75.33 SS G_CDS: -0.75 Total: -76.08 kcal Atomic # 6 Polarization: 18.96 SS G_CDS: 3.90 Total: 22.85 kcal Atomic # 7 Polarization: 10.39 SS G_CDS: -0.44 Total: 9.95 kcal Atomic # 8 Polarization: -46.88 SS G_CDS: 0.64 Total: -46.23 kcal Atomic # 9 Polarization: -22.66 SS G_CDS: 3.50 Total: -19.16 kcal Total: -115.52 6.85 -108.67 kcal The number of atoms in the molecule is 43 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. REAL300010613839.mol2 44 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 473.502 kcal (2) G-P(sol) polarization free energy of solvation -115.522 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 357.980 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.851 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.671 kcal (6) G-S(sol) free energy of system = (1) + (5) 364.831 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 47.85 seconds