Wall clock time and date at job start Wed Jan 15 2020 11:18:07 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 O 1.42898 * 1 3 3 C 1.42897 * 114.00171 * 2 1 4 4 H 1.09006 * 109.47212 * 29.99768 * 3 2 1 5 5 C 1.52999 * 109.47382 * 269.99589 * 3 2 1 6 6 C 1.53001 * 109.47255 * 149.99750 * 3 2 1 7 7 C 1.50697 * 109.47418 * 56.98726 * 6 3 2 8 8 O 1.21923 * 119.99499 * 109.99818 * 7 6 3 9 9 O 1.21918 * 120.00173 * 290.00766 * 7 6 3 10 10 N 1.46897 * 109.47221 * 176.99157 * 6 3 2 11 11 H 1.00898 * 109.47098 * 294.50198 * 10 6 3 12 12 C 1.46895 * 109.47482 * 174.49709 * 10 6 3 13 13 C 1.46908 * 109.47170 * 54.49755 * 10 6 3 14 14 C 1.50703 * 109.47013 * 184.53379 * 13 10 6 15 15 C 1.38212 * 119.99612 * 270.27512 * 14 13 10 16 16 C 1.38258 * 119.99821 * 180.02562 * 15 14 13 17 17 C 1.38215 * 119.99933 * 359.97096 * 16 15 14 18 18 C 1.38258 * 120.00024 * 359.97438 * 17 16 15 19 Xx 1.80998 * 120.00027 * 179.97438 * 18 17 16 20 19 F 9.49332 * 101.83503 * 340.30899 * 2 1 3 21 20 F 1.61005 * 90.00244 * 315.00386 * 19 18 17 22 21 F 1.61005 * 90.00083 * 135.00246 * 19 18 17 23 22 F 1.61003 * 89.99999 * 45.00215 * 19 18 17 24 23 F 1.61003 * 90.00001 * 225.00215 * 19 18 17 25 24 C 1.38211 * 119.99886 * 359.81604 * 18 17 16 26 25 H 1.09008 * 109.46586 * 60.00329 * 1 2 3 27 26 H 1.08998 * 109.47113 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47603 * 300.00485 * 1 2 3 29 28 H 1.08997 * 109.46853 * 294.90963 * 5 3 2 30 29 H 1.09003 * 109.46501 * 54.90577 * 5 3 2 31 30 H 1.08997 * 109.47382 * 174.90536 * 5 3 2 32 31 H 1.09003 * 109.46960 * 296.98749 * 6 3 2 33 32 H 1.09006 * 109.47435 * 300.00159 * 12 10 6 34 33 H 1.09003 * 109.47189 * 59.99585 * 12 10 6 35 34 H 1.09002 * 109.47632 * 179.97438 * 12 10 6 36 35 H 1.08992 * 109.47078 * 304.53136 * 13 10 6 37 36 H 1.09004 * 109.46947 * 64.53746 * 13 10 6 38 37 H 1.08000 * 120.00622 * 359.97438 * 15 14 13 39 38 H 1.08001 * 120.00516 * 179.97438 * 16 15 14 40 39 H 1.08001 * 120.00187 * 179.97438 * 17 16 15 41 40 H 1.08003 * 119.99857 * 179.97438 * 25 18 17 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3054 0.0000 4 1 1.3450 1.9994 0.5138 5 6 2.2178 1.7713 -1.4425 6 6 3.3589 1.2632 0.7213 7 6 4.2532 0.2495 0.0554 8 8 5.2234 0.6191 -0.5838 9 8 4.0066 -0.9403 0.1558 10 7 3.9894 2.5885 0.6587 11 1 4.2142 2.8091 -0.2999 12 6 5.2195 2.5841 1.4616 13 6 3.0623 3.5974 1.1887 14 6 3.6639 4.9691 1.0223 15 6 4.4576 5.5013 2.0208 16 6 5.0091 6.7599 1.8684 17 6 4.7672 7.4856 0.7172 18 6 3.9741 6.9527 -0.2821 19 9 3.3760 8.7482 -3.1308 20 9 3.3746 9.2167 -0.9016 21 9 3.9388 6.5902 -2.6770 22 9 5.2165 8.2940 -1.8714 23 9 2.0970 7.5128 -1.7071 24 6 3.4264 5.6928 -0.1315 25 1 -0.3633 0.5138 -0.8901 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3634 0.5139 0.8899 28 1 2.9526 1.1300 -1.9292 29 1 1.2723 1.7151 -1.9820 30 1 2.5762 2.8007 -1.4438 31 1 3.2049 0.9830 1.7634 32 1 4.9766 2.3459 2.4972 33 1 5.9074 1.8355 1.0684 34 1 5.6876 3.5674 1.4147 35 1 2.1194 3.5458 0.6446 36 1 2.8825 3.4054 2.2466 37 1 4.6464 4.9344 2.9205 38 1 5.6290 7.1761 2.6487 39 1 5.1976 8.4690 0.5983 40 1 2.8065 5.2767 -0.9120 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 CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300010613844.mol2 41 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 11:18:07 Heat of formation + Delta-G solvation = 335.369997 kcal Electronic energy + Delta-G solvation = -32988.064251 eV Core-core repulsion = 27510.960912 eV Total energy + Delta-G solvation = -5477.103340 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 331.134 amu Computer time = 14.08 seconds Orbital eigenvalues (eV) -44.66900 -44.49998 -44.03214 -43.87666 -43.63649 -43.56037 -41.58006 -39.24001 -38.55330 -34.78795 -34.39119 -33.64178 -33.08844 -30.00278 -29.23004 -27.85683 -26.70315 -24.82700 -24.22658 -23.06589 -21.14267 -19.80440 -19.09412 -18.74235 -18.21846 -17.87187 -17.36762 -16.85825 -16.63453 -16.30488 -15.79604 -15.67517 -15.51634 -15.48037 -15.36909 -15.05038 -15.04411 -14.76233 -14.71521 -14.47610 -14.43116 -14.34126 -14.30814 -14.16936 -14.05843 -13.86441 -13.84589 -13.67801 -13.59039 -13.47712 -13.38629 -13.23215 -13.03775 -12.75210 -12.42817 -12.18594 -12.15235 -11.65159 -11.50259 -11.08299 -10.85918 -9.76003 -9.57671 -9.36954 -5.17803 -4.87732 -3.62421 -1.62393 -1.40453 0.10628 1.02303 1.48545 1.85398 2.01856 2.10717 2.34503 2.44887 2.49770 2.65370 2.70067 2.76122 2.97897 3.01023 3.12452 3.23180 3.37212 3.38280 3.41434 3.55264 3.63943 3.74896 3.75853 3.88449 4.03210 4.04368 4.07868 4.12903 4.16548 4.20020 4.27910 4.51153 4.71507 5.00563 5.97112 8.37733 8.66797 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.024 3.976 2 O -0.338 6.338 3 C 0.087 3.913 4 H 0.068 0.932 5 C -0.199 4.199 6 C -0.059 4.059 7 C 0.502 3.498 8 O -0.675 6.675 9 O -0.611 6.611 10 N -0.358 5.358 11 H 0.428 0.572 12 C -0.050 4.050 13 C 0.027 3.973 14 C -0.100 4.100 15 C -0.078 4.078 16 C -0.062 4.062 17 C -0.084 4.084 18 C 0.350 3.650 19 F 0.027 6.973 20 F -0.223 7.223 21 F -0.233 7.233 22 F -0.157 7.157 23 F -0.121 7.121 24 C -0.092 4.092 25 H 0.044 0.956 26 H 0.096 0.904 27 H 0.042 0.958 28 H 0.091 0.909 29 H 0.079 0.921 30 H 0.053 0.947 31 H 0.137 0.863 32 H 0.114 0.886 33 H 0.148 0.852 34 H 0.110 0.890 35 H 0.143 0.857 36 H 0.152 0.848 37 H 0.171 0.829 38 H 0.184 0.816 39 H 0.185 0.815 40 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.520 8.686 13.026 15.858 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 -0.072 4.072 2 O -0.255 6.255 3 C 0.028 3.972 4 H 0.086 0.914 5 C -0.256 4.256 6 C -0.164 4.164 7 C 0.330 3.670 8 O -0.592 6.592 9 O -0.518 6.518 10 N 0.060 4.940 11 H 0.267 0.733 12 C -0.191 4.191 13 C -0.095 4.095 14 C -0.101 4.101 15 C -0.097 4.097 16 C -0.080 4.080 17 C -0.102 4.102 18 C 0.341 3.659 19 F 0.027 6.973 20 F -0.219 7.219 21 F -0.229 7.229 22 F -0.156 7.156 23 F -0.120 7.120 24 C -0.110 4.110 25 H 0.062 0.938 26 H 0.114 0.886 27 H 0.061 0.939 28 H 0.110 0.890 29 H 0.098 0.902 30 H 0.072 0.928 31 H 0.155 0.845 32 H 0.133 0.867 33 H 0.166 0.834 34 H 0.128 0.872 35 H 0.161 0.839 36 H 0.170 0.830 37 H 0.188 0.812 38 H 0.201 0.799 39 H 0.202 0.798 40 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges -2.247 8.055 13.078 15.523 hybrid contribution -0.809 1.412 -1.282 2.072 sum -3.056 9.467 11.796 15.431 Atomic orbital electron populations 1.22966 0.80520 1.03987 0.99773 1.88333 1.19424 1.23092 1.94629 1.22038 0.91381 0.88033 0.95756 0.91450 1.22587 1.05436 1.00608 0.97002 1.25668 1.00503 0.82217 1.07983 1.17710 0.82692 0.86025 0.80545 1.90835 1.33766 1.83601 1.50962 1.90918 1.76218 1.16993 1.67669 1.45153 1.15044 1.14158 1.19663 0.73348 1.24188 0.87014 1.09256 0.98686 1.22829 0.95717 0.83730 1.07189 1.19480 1.02124 0.95776 0.92737 1.21822 0.93118 0.95711 0.99006 1.21539 0.99158 0.92882 0.94410 1.22079 0.94955 1.04625 0.88543 1.26402 1.00809 0.81569 0.57120 1.99972 1.48663 1.89629 1.59045 1.99928 1.83649 1.45149 1.93149 1.99927 1.66453 1.80882 1.75643 1.99918 1.59637 1.90585 1.65429 1.99960 1.96139 1.41113 1.74816 1.21622 1.00294 0.90072 0.99026 0.93760 0.88577 0.93928 0.88964 0.90181 0.92798 0.84540 0.86737 0.83393 0.87190 0.83938 0.83018 0.81166 0.79922 0.79792 0.80237 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 259. 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 0.02 -0.04 10.82 101.05 1.09 1.06 16 2 O -0.34 -0.76 9.24 -50.07 -0.46 -1.22 16 3 C 0.09 -0.25 1.99 -26.73 -0.05 -0.31 16 4 H 0.07 -0.53 5.94 -51.93 -0.31 -0.84 16 5 C -0.20 0.48 8.70 37.16 0.32 0.81 16 6 C -0.06 0.17 1.81 -68.87 -0.12 0.05 16 7 C 0.50 3.57 5.44 36.00 0.20 3.77 16 8 O -0.67 -6.26 15.25 -20.23 -0.31 -6.56 16 9 O -0.61 -8.52 17.10 -25.38 -0.43 -8.95 16 10 N -0.36 3.25 0.11 -237.72 -0.03 3.22 16 11 H 0.43 -3.44 6.19 -39.29 -0.24 -3.69 16 12 C -0.05 0.50 8.27 60.06 0.50 1.00 16 13 C 0.03 -0.36 4.15 -4.97 -0.02 -0.38 16 14 C -0.10 1.25 4.72 -104.62 -0.49 0.75 16 15 C -0.08 1.08 7.82 -39.58 -0.31 0.77 16 16 C -0.06 0.77 10.05 -39.58 -0.40 0.37 16 17 C -0.08 0.70 8.62 -39.58 -0.34 0.35 16 18 C 0.35 -1.84 4.82 -39.58 -0.19 -2.03 16 19 F 0.03 0.14 16.66 2.25 0.04 0.18 16 20 F -0.22 -0.64 15.32 2.25 0.03 -0.61 16 21 F -0.23 -0.71 15.30 2.25 0.03 -0.68 16 22 F -0.16 -0.46 15.31 2.25 0.03 -0.42 16 23 F -0.12 -0.22 15.32 2.25 0.03 -0.18 16 24 C -0.09 0.80 8.28 -39.58 -0.33 0.47 16 25 H 0.04 -0.12 7.78 -51.92 -0.40 -0.52 16 26 H 0.10 -0.11 8.14 -51.93 -0.42 -0.53 16 27 H 0.04 -0.17 8.08 -51.93 -0.42 -0.59 16 28 H 0.09 0.21 7.15 -51.93 -0.37 -0.16 16 29 H 0.08 -0.20 7.78 -51.93 -0.40 -0.61 16 30 H 0.05 -0.35 6.47 -51.93 -0.34 -0.68 16 31 H 0.14 -0.66 8.08 -51.93 -0.42 -1.08 16 32 H 0.11 -1.48 8.08 -51.93 -0.42 -1.90 16 33 H 0.15 -0.74 6.06 -51.93 -0.31 -1.05 16 34 H 0.11 -1.45 5.92 -51.93 -0.31 -1.76 16 35 H 0.14 -1.97 5.39 -51.93 -0.28 -2.25 16 36 H 0.15 -2.49 8.04 -51.93 -0.42 -2.91 16 37 H 0.17 -2.91 7.93 -52.49 -0.42 -3.32 16 38 H 0.18 -2.71 8.06 -52.49 -0.42 -3.13 16 39 H 0.18 -1.45 7.40 -52.49 -0.39 -1.84 16 40 H 0.18 -1.60 7.40 -52.48 -0.39 -1.99 16 LS Contribution 335.00 15.07 5.05 5.05 Total: 0.00 -29.48 335.00 -2.84 -32.32 By element: Atomic # 1 Polarization: -22.16 SS G_CDS: -6.68 Total: -28.84 kcal Atomic # 6 Polarization: 6.84 SS G_CDS: -0.15 Total: 6.69 kcal Atomic # 7 Polarization: 3.25 SS G_CDS: -0.03 Total: 3.22 kcal Atomic # 8 Polarization: -15.53 SS G_CDS: -1.20 Total: -16.74 kcal Atomic # 9 Polarization: -1.88 SS G_CDS: 0.18 Total: -1.71 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -29.48 -2.84 -32.32 kcal The number of atoms in the molecule is 40 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. REAL300010613844.mol2 41 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 367.695 kcal (2) G-P(sol) polarization free energy of solvation -29.482 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 338.212 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.842 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -32.325 kcal (6) G-S(sol) free energy of system = (1) + (5) 335.370 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.09 seconds