Wall clock time and date at job start Wed Jan 15 2020 09:36:25 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 N 1.46906 * 1 3 3 H 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.52993 * 109.47415 * 65.00135 * 4 2 1 6 6 O 1.42902 * 109.47275 * 64.99917 * 5 4 2 7 7 C 1.42897 * 114.00336 * 180.02562 * 6 5 4 8 8 C 1.50698 * 109.47250 * 179.97438 * 7 6 5 9 9 O 1.21917 * 120.00087 * 359.97438 * 8 7 6 10 10 O 1.21921 * 119.99936 * 179.97438 * 8 7 6 11 11 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 12 12 C 1.50692 * 109.47257 * 295.00039 * 11 2 1 13 13 C 1.38215 * 120.00202 * 270.27490 * 12 11 2 14 14 C 1.38257 * 120.00447 * 179.97438 * 13 12 11 15 15 C 1.38218 * 119.99518 * 359.97438 * 14 13 12 16 16 C 1.38253 * 120.00185 * 359.97326 * 15 14 13 17 Xx 1.81005 * 119.99731 * 179.97438 * 16 15 14 18 17 F 7.25789 * 52.12757 * 91.22992 * 2 1 3 19 18 F 1.60999 * 90.00241 * 315.00381 * 17 16 15 20 19 F 1.60999 * 89.99759 * 135.00381 * 17 16 15 21 20 F 1.60999 * 89.99977 * 45.00430 * 17 16 15 22 21 F 1.61004 * 89.99920 * 225.00149 * 17 16 15 23 22 C 1.38210 * 120.00319 * 359.81967 * 16 15 14 24 23 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 25 24 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 26 25 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 28 27 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 29 28 H 1.09002 * 109.47569 * 184.99818 * 5 4 2 30 29 H 1.08997 * 109.47209 * 304.99828 * 5 4 2 31 30 H 1.08999 * 109.46750 * 300.00157 * 7 6 5 32 31 H 1.08998 * 109.47098 * 59.99833 * 7 6 5 33 32 H 1.09002 * 109.46861 * 54.99990 * 11 2 1 34 33 H 1.09001 * 109.46993 * 174.99627 * 11 2 1 35 34 H 1.08000 * 119.99658 * 359.97438 * 13 12 11 36 35 H 1.07988 * 120.00265 * 179.97438 * 14 13 12 37 36 H 1.08000 * 120.00000 * 179.97438 * 15 14 13 38 37 H 1.08000 * 120.00562 * 179.97438 * 23 16 15 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 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 -1.1994 5 6 1.5540 0.0975 -2.4455 6 8 2.2168 1.3635 -2.4430 7 6 1.9056 2.1848 -3.5702 8 6 2.6549 3.4880 -3.4643 9 8 3.3871 3.6946 -2.5116 10 8 2.5288 4.3359 -4.3313 11 6 1.9587 -0.6924 1.1995 12 6 1.5600 0.0859 2.4267 13 6 2.3973 1.0656 2.9260 14 6 2.0314 1.7801 4.0517 15 6 0.8278 1.5149 4.6774 16 6 -0.0103 0.5357 4.1773 17 9 -2.9866 -0.1230 5.7279 18 9 -0.8484 0.2181 6.4280 19 9 -2.3238 0.1580 3.5665 20 9 -1.8745 1.7678 5.1127 21 9 -1.2977 -1.3917 4.8817 22 6 0.3536 -0.1756 3.0496 23 1 -0.3634 0.5138 0.8899 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 3.0450 -0.7708 -1.1557 27 1 1.5241 -1.6911 -1.2453 28 1 1.8390 -0.4600 -3.3378 29 1 0.4751 0.2523 -2.4431 30 1 2.1976 1.6707 -4.4859 31 1 0.8340 2.3829 -3.5906 32 1 1.5240 -1.6910 1.2454 33 1 3.0450 -0.7707 1.1558 34 1 3.3376 1.2731 2.4368 35 1 2.6858 2.5453 4.4420 36 1 0.5421 2.0727 5.5569 37 1 -0.3009 -0.9409 2.6592 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300010106972.mol2 38 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 09:36:25 Heat of formation + Delta-G solvation = 338.046011 kcal Electronic energy + Delta-G solvation = -29530.611682 eV Core-core repulsion = 24209.162002 eV Total energy + Delta-G solvation = -5321.449680 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 317.119 amu Computer time = 12.40 seconds Orbital eigenvalues (eV) -44.84978 -44.67914 -44.17594 -43.96293 -43.79537 -43.66384 -41.60750 -39.19143 -37.65432 -35.10354 -33.50884 -33.49296 -32.11774 -30.70306 -28.16571 -27.48935 -25.26136 -24.57899 -23.82340 -20.80124 -19.72743 -19.45888 -19.28211 -18.68205 -18.11537 -17.62140 -17.07108 -16.75113 -16.09620 -15.97412 -15.83890 -15.59192 -15.52726 -15.27171 -15.21368 -15.02340 -14.97724 -14.75615 -14.64653 -14.58492 -14.44825 -14.36053 -14.23943 -14.21892 -13.94456 -13.86870 -13.77039 -13.57770 -13.53485 -13.37423 -12.79300 -12.65259 -12.56869 -12.32704 -11.80935 -11.63620 -11.24841 -10.72212 -8.93456 -8.79574 -8.43658 -5.32077 -5.04001 -3.77545 -1.81041 -1.54369 -0.43145 0.85530 1.13352 1.45415 1.59602 1.87773 1.99792 2.08352 2.16200 2.30997 2.47006 2.54275 2.58987 2.72356 2.82570 2.89024 2.92263 3.04155 3.23611 3.26654 3.37488 3.48678 3.65862 3.67134 3.78589 3.86994 3.96839 4.07476 4.67372 5.25565 5.31528 6.02190 9.24819 9.60452 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.062 4.062 2 N -0.387 5.387 3 H 0.442 0.558 4 C 0.003 3.997 5 C 0.015 3.985 6 O -0.370 6.370 7 C -0.002 4.002 8 C 0.497 3.503 9 O -0.679 6.679 10 O -0.677 6.677 11 C 0.046 3.954 12 C -0.113 4.113 13 C -0.070 4.070 14 C -0.058 4.058 15 C -0.081 4.081 16 C 0.347 3.653 17 F 0.033 6.967 18 F -0.219 7.219 19 F -0.248 7.248 20 F -0.108 7.108 21 F -0.168 7.168 22 C -0.095 4.095 23 H 0.120 0.880 24 H 0.132 0.868 25 H 0.125 0.875 26 H 0.141 0.859 27 H 0.139 0.861 28 H 0.090 0.910 29 H 0.065 0.935 30 H 0.057 0.943 31 H 0.053 0.947 32 H 0.146 0.854 33 H 0.156 0.844 34 H 0.175 0.825 35 H 0.187 0.813 36 H 0.184 0.816 37 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.243 -17.240 11.113 20.513 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 -0.203 4.203 2 N 0.033 4.967 3 H 0.280 0.720 4 C -0.118 4.118 5 C -0.063 4.063 6 O -0.290 6.290 7 C -0.080 4.080 8 C 0.330 3.670 9 O -0.593 6.593 10 O -0.593 6.593 11 C -0.075 4.075 12 C -0.114 4.114 13 C -0.088 4.088 14 C -0.075 4.075 15 C -0.099 4.099 16 C 0.339 3.661 17 F 0.033 6.967 18 F -0.215 7.215 19 F -0.244 7.244 20 F -0.107 7.107 21 F -0.166 7.166 22 C -0.113 4.113 23 H 0.138 0.862 24 H 0.150 0.850 25 H 0.143 0.857 26 H 0.159 0.841 27 H 0.157 0.843 28 H 0.108 0.892 29 H 0.083 0.917 30 H 0.075 0.925 31 H 0.071 0.929 32 H 0.164 0.836 33 H 0.174 0.826 34 H 0.192 0.808 35 H 0.204 0.796 36 H 0.201 0.799 37 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 0.485 -17.083 11.253 20.462 hybrid contribution -1.601 -0.473 0.362 1.708 sum -1.116 -17.556 11.616 21.080 Atomic orbital electron populations 1.24294 0.76420 1.09432 1.10194 1.45414 1.16323 1.20591 1.14353 0.71952 1.24067 1.06202 0.98749 0.82787 1.22988 0.98001 0.89467 0.95811 1.87997 1.68488 1.24864 1.47632 1.24340 1.01083 0.96229 0.86305 1.17967 0.80889 0.83578 0.84546 1.90642 1.46297 1.82612 1.39799 1.90793 1.73157 1.47090 1.48213 1.22667 1.06379 0.98395 0.80024 1.19420 0.92577 1.00665 0.98708 1.21903 1.00311 0.91680 0.94904 1.21632 0.92048 0.99880 0.93983 1.22190 0.90032 0.94686 1.02974 1.26407 0.55809 0.97372 0.86555 1.99972 1.29748 1.82882 1.84067 1.99928 1.84754 1.77284 1.59554 1.99924 1.87701 1.69112 1.67650 1.99960 1.78567 1.99447 1.32696 1.99916 1.43150 1.85522 1.88059 1.21578 0.96017 1.01064 0.92677 0.86186 0.84996 0.85668 0.84086 0.84300 0.89222 0.91673 0.92505 0.92896 0.83579 0.82609 0.80766 0.79595 0.79858 0.80066 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 279. 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 1.05 8.40 60.07 0.50 1.55 16 2 N -0.39 6.84 0.47 -244.37 -0.12 6.73 16 3 H 0.44 -7.05 7.81 -39.29 -0.31 -7.36 16 4 C 0.00 -0.04 5.07 -3.83 -0.02 -0.06 16 5 C 0.02 -0.13 5.95 37.15 0.22 0.09 16 6 O -0.37 -0.02 9.33 -55.08 -0.51 -0.54 16 7 C 0.00 -0.01 6.50 36.00 0.23 0.22 16 8 C 0.50 8.63 8.13 36.00 0.29 8.93 16 9 O -0.68 -13.29 17.40 -26.62 -0.46 -13.75 16 10 O -0.68 -15.20 18.00 -20.23 -0.36 -15.56 16 11 C 0.05 -0.90 4.81 -4.98 -0.02 -0.92 16 12 C -0.11 1.78 4.72 -104.62 -0.49 1.29 16 13 C -0.07 1.05 9.70 -39.58 -0.38 0.66 16 14 C -0.06 0.75 10.05 -39.58 -0.40 0.35 16 15 C -0.08 0.77 8.62 -39.58 -0.34 0.43 16 16 C 0.35 -2.60 4.82 -39.59 -0.19 -2.79 16 17 F 0.03 0.12 16.66 2.25 0.04 0.15 16 18 F -0.22 -0.31 15.31 2.25 0.03 -0.28 16 19 F -0.25 0.01 15.31 2.25 0.03 0.04 16 20 F -0.11 -0.06 15.32 2.25 0.03 -0.03 16 21 F -0.17 -0.03 15.31 2.25 0.03 0.00 16 22 C -0.10 1.15 6.41 -39.58 -0.25 0.90 16 23 H 0.12 -1.96 5.94 -51.93 -0.31 -2.26 16 24 H 0.13 -2.04 6.19 -51.93 -0.32 -2.36 16 25 H 0.12 -2.41 8.08 -51.93 -0.42 -2.83 16 26 H 0.14 -2.31 8.02 -51.93 -0.42 -2.72 16 27 H 0.14 -2.70 8.09 -51.93 -0.42 -3.12 16 28 H 0.09 -0.74 8.14 -51.93 -0.42 -1.16 16 29 H 0.07 -0.68 6.18 -51.93 -0.32 -1.00 16 30 H 0.06 0.36 8.14 -51.93 -0.42 -0.07 16 31 H 0.05 0.27 8.14 -51.93 -0.42 -0.15 16 32 H 0.15 -3.14 8.03 -51.93 -0.42 -3.56 16 33 H 0.16 -3.31 7.97 -51.93 -0.41 -3.72 16 34 H 0.17 -2.97 8.06 -52.49 -0.42 -3.39 16 35 H 0.19 -2.71 8.06 -52.49 -0.42 -3.14 16 36 H 0.18 -1.66 7.40 -52.49 -0.39 -2.05 16 37 H 0.18 -2.39 7.30 -52.49 -0.38 -2.78 16 LS Contribution 327.84 15.07 4.94 4.94 Total: 0.00 -45.90 327.84 -3.42 -49.32 By element: Atomic # 1 Polarization: -35.45 SS G_CDS: -6.23 Total: -41.68 kcal Atomic # 6 Polarization: 11.50 SS G_CDS: -0.85 Total: 10.64 kcal Atomic # 7 Polarization: 6.84 SS G_CDS: -0.12 Total: 6.73 kcal Atomic # 8 Polarization: -28.51 SS G_CDS: -1.34 Total: -29.85 kcal Atomic # 9 Polarization: -0.28 SS G_CDS: 0.18 Total: -0.11 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -45.90 -3.42 -49.32 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. REAL300010106972.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 387.369 kcal (2) G-P(sol) polarization free energy of solvation -45.899 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 341.470 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.424 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.323 kcal (6) G-S(sol) free energy of system = (1) + (5) 338.046 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.40 seconds