Wall clock time and date at job start Tue Jan 14 2020 12:17:01 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 1.22294 * 1 3 3 O 1.22285 * 120.00200 * 2 1 4 4 C 1.47543 * 119.99683 * 179.72523 * 2 1 3 5 5 C 1.39699 * 120.15647 * 0.27337 * 4 2 1 6 6 C 1.37945 * 119.83700 * 179.97438 * 5 4 2 7 7 C 1.38361 * 120.15802 * 0.02562 * 6 5 4 8 8 C 1.38410 * 120.32110 * 359.97438 * 7 6 5 9 9 C 1.37895 * 120.15826 * 359.74800 * 8 7 6 10 10 C 1.50704 * 120.08161 * 180.02562 * 9 8 7 11 11 N 1.46502 * 109.46940 * 259.99782 * 10 9 8 12 12 C 1.34774 * 119.99955 * 179.97438 * 11 10 9 13 13 O 1.21596 * 119.99722 * 359.97438 * 12 11 10 14 14 N 1.34774 * 120.00283 * 179.97438 * 12 11 10 15 15 C 1.39940 * 120.00003 * 175.37079 * 14 12 11 16 16 C 1.38868 * 120.07113 * 215.35633 * 15 14 12 17 17 C 1.38112 * 119.93335 * 179.97438 * 16 15 14 18 18 C 1.38283 * 120.06916 * 0.02562 * 17 16 15 19 Xx 1.80997 * 119.92903 * 180.02562 * 18 17 16 20 19 F 9.67585 * 130.70345 * 122.15061 * 11 1 2 21 20 F 1.61004 * 90.00110 * 134.99845 * 19 18 17 22 21 F 1.60995 * 90.00109 * 314.99513 * 19 18 17 23 22 F 1.60999 * 89.99840 * 224.99397 * 19 18 17 24 23 F 1.61003 * 90.00281 * 44.99866 * 19 18 17 25 24 C 1.38281 * 120.13783 * 359.96856 * 18 17 16 26 25 C 1.38113 * 120.07171 * 359.80314 * 25 18 17 27 26 H 1.08004 * 120.08435 * 359.96500 * 5 4 2 28 27 H 1.07992 * 119.92140 * 180.02562 * 6 5 4 29 28 H 1.07996 * 119.84294 * 179.97438 * 7 6 5 30 29 H 1.08002 * 119.91795 * 179.97438 * 8 7 6 31 30 H 1.09002 * 109.47040 * 19.99578 * 10 9 8 32 31 H 1.09000 * 109.47091 * 139.99497 * 10 9 8 33 32 H 0.96995 * 119.99928 * 359.97438 * 11 10 9 34 33 H 0.97000 * 119.99785 * 355.37378 * 14 12 11 35 34 H 1.08001 * 120.03177 * 359.95736 * 16 15 14 36 35 H 1.08002 * 119.96692 * 179.97438 * 17 16 15 37 36 H 1.08000 * 119.96335 * 180.02562 * 25 18 17 38 37 H 1.07998 * 120.03499 * 180.02562 * 26 25 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9606 -1.2778 0.0061 5 6 1.2653 -2.4895 0.0062 6 6 1.9617 -3.6803 0.0114 7 6 3.3452 -3.6764 0.0171 8 6 4.0407 -2.4797 0.0171 9 6 3.3579 -1.2817 0.0061 10 6 4.1169 0.0203 0.0056 11 7 4.1453 0.5695 1.3634 12 6 4.7743 1.7367 1.6052 13 8 5.3185 2.3336 0.6963 14 7 4.8000 2.2423 2.8542 15 6 5.5340 3.4027 3.1244 16 6 6.1827 3.5476 4.3437 17 6 6.9068 4.6938 4.6071 18 6 6.9859 5.6968 3.6584 19 9 8.7785 8.5338 4.3174 20 9 8.5980 7.1188 2.5416 21 9 7.2749 7.2753 5.4730 22 9 6.7367 8.0943 3.4178 23 9 9.1363 6.2997 4.5968 24 6 6.3411 5.5555 2.4433 25 6 5.6193 4.4097 2.1719 26 1 0.1853 -2.4940 0.0023 27 1 1.4256 -4.6178 0.0110 28 1 3.8852 -4.6117 0.0216 29 1 5.1207 -2.4843 0.0220 30 1 5.1368 -0.1539 -0.3373 31 1 3.6248 0.7274 -0.6622 32 1 3.7114 0.0931 2.0884 33 1 4.3097 1.8018 3.5659 34 1 6.1208 2.7649 5.0853 35 1 7.4112 4.8073 5.5553 36 1 6.4051 6.3404 1.7042 37 1 5.1164 4.2997 1.2226 RHF calculation, no. of doubly occupied orbitals= 68 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477288.mol2 38 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 12:17:01 Heat of formation + Delta-G solvation = 247.051164 kcal Electronic energy + Delta-G solvation = -33760.330490 eV Core-core repulsion = 27897.571722 eV Total energy + Delta-G solvation = -5862.758768 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 54.30 seconds Orbital eigenvalues (eV) -44.29652 -44.15343 -44.10356 -44.00819 -43.45957 -42.10505 -40.83228 -40.08997 -38.59287 -36.38032 -35.93430 -34.71772 -32.88227 -32.41534 -31.68439 -30.52284 -27.10031 -24.72695 -24.34721 -23.70315 -22.35399 -22.07489 -20.47847 -19.76936 -19.21679 -17.54740 -17.14725 -16.84653 -16.62803 -16.33978 -16.29408 -16.00017 -15.76594 -15.48621 -15.29488 -15.22671 -15.04955 -15.00973 -14.94552 -14.81013 -14.66061 -14.24339 -14.13546 -14.08607 -14.07858 -13.83564 -13.81681 -13.75599 -13.65152 -13.53078 -13.43911 -13.24143 -13.03240 -12.43958 -12.25849 -12.03504 -11.86611 -11.80296 -11.46186 -11.30268 -10.75673 -10.37875 -10.18574 -10.01543 -9.78781 -9.70247 -9.66054 -9.36705 -5.17576 -4.72349 -3.07577 -0.74661 -0.40887 0.19318 0.43434 1.41678 1.75453 2.18028 2.65544 2.76781 3.05608 3.12426 3.40206 3.47608 3.69476 3.81835 4.02260 4.05689 4.13542 4.15228 4.26925 4.44004 4.45509 4.49218 4.61637 4.73877 4.80944 4.82378 5.00548 5.13715 5.24064 5.30256 5.42788 5.54633 5.62264 5.73737 5.82943 6.13726 6.85736 7.36635 8.02877 8.38581 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.022747 B = 0.002017 C = 0.001961 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1230.632407 B =13879.248312 C =14273.859765 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.498 3.502 3 O -0.691 6.691 4 C -0.163 4.163 5 C -0.107 4.107 6 C -0.119 4.119 7 C -0.105 4.105 8 C -0.107 4.107 9 C -0.085 4.085 10 C 0.190 3.810 11 N -0.695 5.695 12 C 0.704 3.296 13 O -0.608 6.608 14 N -0.665 5.665 15 C 0.199 3.801 16 C -0.058 4.058 17 C -0.072 4.072 18 C 0.309 3.691 19 F -0.219 7.219 20 F -0.164 7.164 21 F -0.157 7.157 22 F -0.166 7.166 23 F -0.154 7.154 24 C -0.084 4.084 25 C -0.079 4.079 26 H 0.103 0.897 27 H 0.153 0.847 28 H 0.167 0.833 29 H 0.157 0.843 30 H 0.080 0.920 31 H 0.060 0.940 32 H 0.403 0.597 33 H 0.435 0.565 34 H 0.232 0.768 35 H 0.204 0.796 36 H 0.175 0.825 37 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.955 -8.004 11.237 18.256 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 -0.661 6.661 2 C 0.338 3.662 3 O -0.608 6.608 4 C -0.166 4.166 5 C -0.126 4.126 6 C -0.137 4.137 7 C -0.122 4.122 8 C -0.125 4.125 9 C -0.086 4.086 10 C 0.066 3.934 11 N -0.345 5.345 12 C 0.405 3.595 13 O -0.488 6.488 14 N -0.313 5.313 15 C 0.100 3.900 16 C -0.078 4.078 17 C -0.090 4.090 18 C 0.303 3.697 19 F -0.219 7.219 20 F -0.163 7.163 21 F -0.155 7.155 22 F -0.164 7.164 23 F -0.153 7.153 24 C -0.102 4.102 25 C -0.099 4.099 26 H 0.121 0.879 27 H 0.171 0.829 28 H 0.185 0.815 29 H 0.175 0.825 30 H 0.098 0.902 31 H 0.078 0.922 32 H 0.238 0.762 33 H 0.276 0.724 34 H 0.248 0.752 35 H 0.220 0.780 36 H 0.193 0.807 37 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 12.153 -7.287 10.338 17.541 hybrid contribution -0.408 1.292 0.279 1.384 sum 11.745 -5.995 10.617 16.930 Atomic orbital electron populations 1.90680 1.20132 1.91462 1.63840 1.17457 0.85614 0.87124 0.76026 1.90655 1.73069 1.35511 1.61580 1.21952 0.95456 0.97508 1.01670 1.21445 0.99876 0.92572 0.98668 1.21475 0.95405 0.97243 0.99576 1.21665 0.93623 0.99050 0.97873 1.21368 1.01134 0.90687 0.99348 1.20100 0.91857 0.95687 1.00934 1.19976 0.97986 0.91708 0.83727 1.44658 1.56523 1.22040 1.11314 1.15933 0.79649 0.81232 0.82715 1.90889 1.52426 1.61261 1.44180 1.42386 1.51894 1.26133 1.10916 1.18066 0.91721 0.85605 0.94612 1.21438 0.93500 0.95099 0.97764 1.21777 0.99194 0.86429 1.01593 1.27643 0.90997 0.54140 0.96898 1.99999 1.91495 1.96865 1.33550 1.99920 1.96665 1.99103 1.20605 1.99917 1.99600 1.87471 1.28548 1.99919 1.73109 1.94266 1.49144 1.99917 1.88337 1.71960 1.55083 1.21493 0.94600 0.99317 0.94839 1.21465 0.98650 0.87283 1.02548 0.87920 0.82921 0.81506 0.82499 0.90239 0.92186 0.76198 0.72405 0.75158 0.77953 0.80738 0.81267 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 962. 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 -0.74 -50.89 17.24 17.80 0.31 -50.58 16 2 C 0.50 30.03 7.98 70.28 0.56 30.60 16 3 O -0.69 -42.90 13.63 17.83 0.24 -42.65 16 4 C -0.16 -7.44 5.87 -20.11 -0.12 -7.56 16 5 C -0.11 -4.20 9.60 22.55 0.22 -3.99 16 6 C -0.12 -3.19 10.03 22.23 0.22 -2.96 16 7 C -0.10 -2.25 10.04 22.34 0.22 -2.03 16 8 C -0.11 -2.65 9.66 22.23 0.21 -2.44 16 9 C -0.08 -3.01 5.29 -19.58 -0.10 -3.11 16 10 C 0.19 6.81 4.82 85.63 0.41 7.22 16 11 N -0.69 -21.02 4.81 -482.28 -2.32 -23.34 16 12 C 0.70 19.86 8.41 179.06 1.51 21.36 16 13 O -0.61 -21.35 13.78 -4.02 -0.06 -21.41 16 14 N -0.66 -10.84 5.34 -317.18 -1.69 -12.53 16 15 C 0.20 2.73 6.30 38.15 0.24 2.97 16 16 C -0.06 -0.29 9.97 22.39 0.22 -0.07 16 17 C -0.07 -0.71 8.61 22.25 0.19 -0.52 16 18 C 0.31 5.92 4.82 22.29 0.11 6.02 16 19 F -0.22 -8.97 16.66 44.97 0.75 -8.22 16 20 F -0.16 -5.55 15.31 44.97 0.69 -4.86 16 21 F -0.16 -4.73 15.30 44.97 0.69 -4.04 16 22 F -0.17 -5.58 15.30 44.97 0.69 -4.89 16 23 F -0.15 -4.67 15.32 44.97 0.69 -3.98 16 24 C -0.08 -1.56 8.61 22.25 0.19 -1.37 16 25 C -0.08 -1.50 8.69 22.39 0.19 -1.30 16 26 H 0.10 4.41 7.65 -2.91 -0.02 4.39 16 27 H 0.15 2.96 8.06 -2.91 -0.02 2.93 16 28 H 0.17 2.06 8.06 -2.91 -0.02 2.04 16 29 H 0.16 2.71 8.03 -2.91 -0.02 2.68 16 30 H 0.08 2.40 8.00 -2.39 -0.02 2.39 16 31 H 0.06 2.86 5.94 -2.39 -0.01 2.85 16 32 H 0.40 10.59 8.48 -92.71 -0.79 9.81 16 33 H 0.44 3.88 8.84 -92.71 -0.82 3.06 16 34 H 0.23 -1.18 8.06 -2.91 -0.02 -1.20 16 35 H 0.20 1.22 7.39 -2.91 -0.02 1.20 16 36 H 0.18 3.32 7.39 -2.91 -0.02 3.29 16 37 H 0.17 4.22 6.23 -2.91 -0.02 4.20 16 Total: -1.00 -98.48 343.51 2.45 -96.03 By element: Atomic # 1 Polarization: 39.46 SS G_CDS: -1.82 Total: 37.64 kcal Atomic # 6 Polarization: 38.55 SS G_CDS: 4.28 Total: 42.84 kcal Atomic # 7 Polarization: -31.86 SS G_CDS: -4.01 Total: -35.87 kcal Atomic # 8 Polarization: -115.14 SS G_CDS: 0.49 Total: -114.64 kcal Atomic # 9 Polarization: -29.50 SS G_CDS: 3.50 Total: -26.00 kcal Total: -98.48 2.45 -96.03 kcal The number of atoms in the molecule is 37 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. REAL300013477288.mol2 38 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 343.079 kcal (2) G-P(sol) polarization free energy of solvation -98.480 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.599 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.452 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.028 kcal (6) G-S(sol) free energy of system = (1) + (5) 247.051 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 54.30 seconds