Wall clock time and date at job start Wed Jan 15 2020 10:00:48 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 C 1.53000 * 1 3 3 C 1.53000 * 109.47081 * 2 1 4 4 C 1.53002 * 109.46569 * 179.97438 * 3 2 1 5 5 C 1.53006 * 109.46791 * 174.96640 * 4 3 2 6 6 C 1.50701 * 109.47274 * 296.96156 * 5 4 3 7 7 O 1.21922 * 120.00061 * 109.99718 * 6 5 4 8 8 O 1.21920 * 119.99826 * 289.99946 * 6 5 4 9 9 N 1.46904 * 109.46796 * 56.95978 * 5 4 3 10 10 H 1.00904 * 109.47320 * 294.46809 * 9 5 4 11 11 C 1.46904 * 109.47206 * 174.46381 * 9 5 4 12 12 C 1.46900 * 109.47191 * 54.46607 * 9 5 4 13 13 C 1.50701 * 109.47095 * 185.30956 * 12 9 5 14 14 C 1.38213 * 119.99984 * 270.26951 * 13 12 9 15 15 C 1.38256 * 120.00411 * 179.97438 * 14 13 12 16 16 C 1.38217 * 119.99394 * 359.97438 * 15 14 13 17 17 C 1.38247 * 120.00309 * 359.97027 * 16 15 14 18 Xx 1.81009 * 120.00123 * 179.97438 * 17 16 15 19 18 F 7.48748 * 63.06053 * 60.46446 * 2 1 3 20 19 F 1.61008 * 89.99873 * 315.00161 * 18 17 16 21 20 F 1.60998 * 89.99859 * 135.00403 * 18 17 16 22 21 F 1.61001 * 89.99677 * 45.00207 * 18 17 16 23 22 F 1.61002 * 89.99976 * 225.00273 * 18 17 16 24 23 C 1.38213 * 120.00019 * 359.81963 * 17 16 15 25 24 H 1.08996 * 109.47284 * 300.00307 * 1 2 3 26 25 H 1.09001 * 109.47310 * 60.00263 * 1 2 3 27 26 H 1.09003 * 109.47490 * 180.02562 * 1 2 3 28 27 H 1.08999 * 109.46793 * 119.99773 * 2 1 3 29 28 H 1.08996 * 109.47284 * 239.99693 * 2 1 3 30 29 H 1.08999 * 109.47122 * 299.99572 * 3 2 1 31 30 H 1.09000 * 109.46995 * 60.00105 * 3 2 1 32 31 H 1.09001 * 109.47402 * 294.96416 * 4 3 2 33 32 H 1.08996 * 109.47570 * 54.97482 * 4 3 2 34 33 H 1.08990 * 109.47138 * 176.95871 * 5 4 3 35 34 H 1.09004 * 109.46618 * 59.99879 * 11 9 5 36 35 H 1.09000 * 109.47283 * 179.97438 * 11 9 5 37 36 H 1.08993 * 109.46840 * 300.00503 * 11 9 5 38 37 H 1.08997 * 109.47142 * 305.30714 * 12 9 5 39 38 H 1.09002 * 109.47044 * 65.30554 * 12 9 5 40 39 H 1.08003 * 119.99588 * 359.97438 * 14 13 12 41 40 H 1.07993 * 120.00150 * 179.97438 * 15 14 13 42 41 H 1.08001 * 119.99549 * 179.97438 * 16 15 14 43 42 H 1.08001 * 119.99983 * 179.97438 * 24 17 16 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5700 1.4424 0.0006 5 6 4.0801 2.8793 -0.1259 6 6 3.6408 3.4537 -1.4481 7 8 2.7941 4.3303 -1.4807 8 8 4.1321 3.0418 -2.4851 9 7 3.5309 3.6919 0.9677 10 1 2.5296 3.7621 0.8646 11 6 4.1231 5.0357 0.9245 12 6 3.8473 3.0587 2.2549 13 6 3.1745 3.8198 3.3680 14 6 3.8298 4.8711 3.9810 15 6 3.2123 5.5697 5.0018 16 6 1.9394 5.2171 5.4090 17 6 1.2835 4.1663 4.7952 18 9 -1.8622 3.2905 5.8076 19 9 0.0790 3.8142 6.8674 20 9 -0.8453 3.5941 3.7907 21 9 -0.8083 5.2569 5.3457 22 9 0.0420 2.1514 5.3123 23 6 1.8991 3.4707 3.7717 24 1 -0.3633 0.5139 0.8899 25 1 -0.3634 0.5138 -0.8900 26 1 -0.3634 -1.0277 0.0005 27 1 1.8933 -0.5138 0.8900 28 1 1.8934 -0.5139 -0.8899 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.9330 1.0087 0.9325 32 1 3.9337 0.8524 -0.8406 33 1 5.1686 2.8846 -0.0712 34 1 3.8883 5.5055 -0.0307 35 1 3.7152 5.6388 1.7356 36 1 5.2046 4.9598 1.0359 37 1 3.4897 2.0291 2.2509 38 1 4.9264 3.0680 2.4089 39 1 4.8242 5.1468 3.6624 40 1 3.7246 6.3908 5.4810 41 1 1.4573 5.7626 6.2068 42 1 1.3868 2.6495 3.2925 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300010613788.mol2 43 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 10:00:48 Heat of formation + Delta-G solvation = 325.992637 kcal Electronic energy + Delta-G solvation = -32771.766628 eV Core-core repulsion = 27457.401228 eV Total energy + Delta-G solvation = -5314.365399 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 329.151 amu Computer time = 39.58 seconds Orbital eigenvalues (eV) -44.42567 -44.27893 -44.23220 -44.13652 -43.58412 -43.20988 -40.99464 -39.10272 -36.70184 -35.25319 -33.99127 -32.76824 -32.27667 -29.16463 -28.25692 -26.24017 -24.11164 -23.88812 -23.12838 -22.12118 -20.86406 -19.10088 -18.34370 -17.97448 -17.73168 -17.16127 -16.70638 -15.98188 -15.92105 -15.80836 -15.40799 -15.28732 -15.22676 -15.05640 -14.99905 -14.79118 -14.62295 -14.30029 -14.25268 -14.20609 -14.11620 -14.07285 -13.94269 -13.78352 -13.73486 -13.65490 -13.64747 -13.50619 -13.47845 -13.19811 -13.06408 -12.71924 -12.33654 -12.29953 -12.08603 -11.96982 -11.76243 -11.61325 -11.44870 -10.92937 -10.85186 -10.59471 -10.41777 -9.88133 -5.29943 -4.83756 -3.13561 -0.87977 -0.70496 0.89539 1.82512 2.28927 2.61798 2.66714 2.83086 2.96703 3.10482 3.25460 3.29301 3.52954 3.55680 3.62480 3.71666 3.83375 3.92631 4.01958 4.17125 4.18849 4.28238 4.31010 4.32724 4.38543 4.41540 4.50882 4.56957 4.64346 4.66186 4.74794 4.83277 4.88402 4.90515 5.04112 5.09346 5.14899 5.28221 5.34690 7.87783 7.99651 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C -0.120 4.120 3 C -0.138 4.138 4 C -0.127 4.127 5 C -0.010 4.010 6 C 0.475 3.525 7 O -0.711 6.711 8 O -0.718 6.718 9 N -0.365 5.365 10 H 0.419 0.581 11 C -0.059 4.059 12 C 0.028 3.972 13 C -0.068 4.068 14 C -0.048 4.048 15 C -0.032 4.032 16 C -0.101 4.101 17 C 0.315 3.685 18 F -0.217 7.217 19 F -0.162 7.162 20 F -0.162 7.162 21 F -0.159 7.159 22 F -0.161 7.161 23 C -0.105 4.105 24 H 0.058 0.942 25 H 0.036 0.964 26 H 0.057 0.943 27 H 0.094 0.906 28 H 0.052 0.948 29 H 0.032 0.968 30 H 0.083 0.917 31 H 0.145 0.855 32 H 0.079 0.921 33 H 0.175 0.825 34 H 0.086 0.914 35 H 0.144 0.856 36 H 0.159 0.841 37 H 0.159 0.841 38 H 0.213 0.787 39 H 0.235 0.765 40 H 0.226 0.774 41 H 0.177 0.823 42 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.206 3.322 12.979 21.807 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 -0.219 4.219 2 C -0.157 4.157 3 C -0.176 4.176 4 C -0.165 4.165 5 C -0.115 4.115 6 C 0.312 3.688 7 O -0.629 6.629 8 O -0.634 6.634 9 N 0.057 4.943 10 H 0.255 0.745 11 C -0.200 4.200 12 C -0.091 4.091 13 C -0.069 4.069 14 C -0.065 4.065 15 C -0.049 4.049 16 C -0.119 4.119 17 C 0.311 3.689 18 F -0.217 7.217 19 F -0.160 7.160 20 F -0.161 7.161 21 F -0.158 7.158 22 F -0.160 7.160 23 C -0.123 4.123 24 H 0.077 0.923 25 H 0.055 0.945 26 H 0.076 0.924 27 H 0.112 0.888 28 H 0.071 0.929 29 H 0.050 0.950 30 H 0.102 0.898 31 H 0.163 0.837 32 H 0.097 0.903 33 H 0.192 0.808 34 H 0.105 0.895 35 H 0.162 0.838 36 H 0.177 0.823 37 H 0.176 0.824 38 H 0.230 0.770 39 H 0.251 0.749 40 H 0.242 0.758 41 H 0.194 0.806 42 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 17.400 3.455 12.577 21.746 hybrid contribution -2.885 -0.588 -0.047 2.944 sum 14.515 2.867 12.530 19.389 Atomic orbital electron populations 1.21835 0.96896 1.01870 1.01299 1.21482 0.95082 0.96014 1.03152 1.21825 0.95768 0.98174 1.01835 1.22087 0.95233 0.92063 1.07080 1.24307 1.04898 0.94150 0.88152 1.18811 0.80970 0.81266 0.87792 1.90786 1.41661 1.40138 1.90303 1.90848 1.65462 1.69350 1.37705 1.45161 1.20026 1.16051 1.13098 0.74492 1.24362 1.05448 0.81129 1.09081 1.23296 1.09181 1.00312 0.76332 1.19720 0.88041 0.99137 0.99967 1.22635 1.03120 0.89493 0.91279 1.22197 0.86257 1.00700 0.95757 1.22472 0.93936 0.93491 1.01986 1.27548 0.42882 0.99433 0.99044 2.00000 1.99875 1.57504 1.64273 1.99920 1.90077 1.71738 1.54284 1.99920 1.97410 1.81605 1.37146 1.99921 1.96620 1.32778 1.86485 1.99919 1.92360 1.47850 1.75850 1.21936 0.93807 1.02336 0.94214 0.92311 0.94516 0.92411 0.88783 0.92938 0.94953 0.89824 0.83715 0.90265 0.80764 0.89503 0.83756 0.82303 0.82355 0.77040 0.74898 0.75786 0.80559 0.80136 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 786. 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 -0.16 -0.02 9.91 71.98 0.71 0.70 16 2 C -0.12 0.54 5.93 30.59 0.18 0.72 16 3 C -0.14 0.89 4.39 30.60 0.13 1.02 16 4 C -0.13 1.56 4.39 30.60 0.13 1.70 16 5 C -0.01 0.12 2.04 44.17 0.09 0.21 16 6 C 0.47 6.39 5.54 71.24 0.39 6.79 16 7 O -0.71 -14.13 15.25 19.05 0.29 -13.84 16 8 O -0.72 -20.58 18.00 19.05 0.34 -20.24 16 9 N -0.36 8.75 0.11 -906.03 -0.10 8.66 16 10 H 0.42 -8.14 6.18 -89.69 -0.55 -8.69 16 11 C -0.06 1.55 8.29 127.69 1.06 2.61 16 12 C 0.03 -0.98 4.16 85.56 0.36 -0.62 16 13 C -0.07 2.18 4.73 -19.87 -0.09 2.08 16 14 C -0.05 1.79 7.84 22.27 0.17 1.96 16 15 C -0.03 1.03 10.05 22.27 0.22 1.26 16 16 C -0.10 1.97 8.62 22.27 0.19 2.17 16 17 C 0.32 -3.61 4.82 22.27 0.11 -3.50 16 18 F -0.22 -4.82 16.65 44.97 0.75 -4.07 16 19 F -0.16 -1.51 15.30 44.97 0.69 -0.82 16 20 F -0.16 -1.56 15.31 44.97 0.69 -0.87 16 21 F -0.16 -1.60 15.32 44.97 0.69 -0.91 16 22 F -0.16 -1.36 15.31 44.97 0.69 -0.68 16 23 C -0.11 2.16 8.28 22.27 0.18 2.34 16 24 H 0.06 -0.06 8.14 -2.39 -0.02 -0.08 16 25 H 0.04 0.16 8.14 -2.39 -0.02 0.14 16 26 H 0.06 0.01 8.14 -2.39 -0.02 -0.01 16 27 H 0.09 -0.98 8.14 -2.39 -0.02 -1.00 16 28 H 0.05 -0.03 8.14 -2.39 -0.02 -0.05 16 29 H 0.03 0.19 7.15 -2.39 -0.02 0.17 16 30 H 0.08 -1.20 6.48 -2.39 -0.02 -1.21 16 31 H 0.15 -3.66 6.28 -2.39 -0.01 -3.67 16 32 H 0.08 -0.31 8.14 -2.39 -0.02 -0.33 16 33 H 0.18 -3.31 8.08 -2.39 -0.02 -3.33 16 34 H 0.09 -1.02 6.07 -2.38 -0.01 -1.03 16 35 H 0.14 -4.91 5.93 -2.39 -0.01 -4.92 16 36 H 0.16 -5.56 8.08 -2.39 -0.02 -5.58 16 37 H 0.16 -5.72 5.36 -2.39 -0.01 -5.74 16 38 H 0.21 -9.69 8.03 -2.39 -0.02 -9.71 16 39 H 0.23 -11.07 7.93 -2.91 -0.02 -11.09 16 40 H 0.23 -8.65 8.06 -2.91 -0.02 -8.67 16 41 H 0.18 -3.00 7.40 -2.91 -0.02 -3.02 16 42 H 0.18 -3.51 7.40 -2.91 -0.02 -3.53 16 Total: 0.00 -91.70 347.49 6.98 -84.71 By element: Atomic # 1 Polarization: -70.45 SS G_CDS: -0.91 Total: -71.36 kcal Atomic # 6 Polarization: 15.57 SS G_CDS: 3.85 Total: 19.42 kcal Atomic # 7 Polarization: 8.75 SS G_CDS: -0.10 Total: 8.66 kcal Atomic # 8 Polarization: -34.71 SS G_CDS: 0.63 Total: -34.07 kcal Atomic # 9 Polarization: -10.86 SS G_CDS: 3.50 Total: -7.36 kcal Total: -91.70 6.98 -84.71 kcal The number of atoms in the molecule is 42 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. REAL300010613788.mol2 43 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 410.707 kcal (2) G-P(sol) polarization free energy of solvation -91.695 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 319.012 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.981 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -84.714 kcal (6) G-S(sol) free energy of system = (1) + (5) 325.993 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.58 seconds