Wall clock time and date at job start Mon Jan 13 2020 21:27:07 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= -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 C 2 2 N 1.46500 * 1 3 3 C 1.46500 * 120.00268 * 2 1 4 4 C 1.50698 * 109.47068 * 90.00035 * 3 2 1 5 5 C 1.38209 * 120.00325 * 270.27497 * 4 3 2 6 6 C 1.38252 * 120.00096 * 180.02562 * 5 4 3 7 7 C 1.38213 * 120.00290 * 359.97438 * 6 5 4 8 8 C 1.38261 * 119.99651 * 359.97438 * 7 6 5 9 Xx 1.81003 * 119.99913 * 179.97438 * 8 7 6 10 9 F 7.25610 * 136.06136 * 81.65147 * 2 1 3 11 10 F 1.61000 * 90.00179 * 315.00301 * 9 8 7 12 11 F 1.60997 * 89.99931 * 134.99982 * 9 8 7 13 12 F 1.61009 * 89.99643 * 45.00076 * 9 8 7 14 13 F 1.60997 * 90.00145 * 225.00121 * 9 8 7 15 14 C 1.38212 * 120.00065 * 359.81837 * 8 7 6 16 15 C 1.34775 * 119.99655 * 180.02562 * 2 1 3 17 16 O 1.21283 * 120.00257 * 184.27088 * 16 2 1 18 17 C 1.50705 * 120.00155 * 4.27553 * 16 2 1 19 18 C 1.50705 * 115.54837 * 72.61405 * 18 16 2 20 19 O 1.21920 * 120.00183 * 28.91353 * 19 18 16 21 20 O 1.21922 * 120.00133 * 208.90715 * 19 18 16 22 21 C 1.52995 * 117.50218 * 218.32415 * 18 16 2 23 22 C 1.52999 * 60.00117 * 107.48827 * 22 18 16 24 23 C 1.52999 * 117.50054 * 252.51476 * 23 22 18 25 24 C 1.52999 * 117.49525 * 107.48935 * 23 22 18 26 25 H 1.08996 * 109.47591 * 84.77442 * 1 2 3 27 26 H 1.09001 * 109.47370 * 204.77792 * 1 2 3 28 27 H 1.09002 * 109.46710 * 324.77781 * 1 2 3 29 28 H 1.09006 * 109.46781 * 210.00346 * 3 2 1 30 29 H 1.09002 * 109.47092 * 329.99999 * 3 2 1 31 30 H 1.07997 * 119.99363 * 359.97261 * 5 4 3 32 31 H 1.08003 * 119.99694 * 179.97438 * 6 5 4 33 32 H 1.08002 * 120.00604 * 179.97438 * 7 6 5 34 33 H 1.08003 * 119.99702 * 180.02562 * 15 8 7 35 34 H 1.08991 * 117.50249 * 214.97838 * 22 18 16 36 35 H 1.09005 * 117.49384 * 0.02562 * 22 18 16 37 36 H 1.08996 * 109.47133 * 8.60347 * 24 23 22 38 37 H 1.08995 * 109.47104 * 128.60758 * 24 23 22 39 38 H 1.08999 * 109.46689 * 248.60539 * 24 23 22 40 39 H 1.08999 * 109.47030 * 111.39589 * 25 23 22 41 40 H 1.09001 * 109.47185 * 231.39119 * 25 23 22 42 41 H 1.08994 * 109.47397 * 351.39392 * 25 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 1.4650 0.0000 0.0000 3 6 2.1976 1.2687 0.0000 4 6 2.4487 1.7037 1.4208 5 6 1.5247 2.4970 2.0743 6 6 1.7555 2.8965 3.3776 7 6 2.9099 2.5021 4.0272 8 6 3.8338 1.7077 3.3738 9 9 6.6900 0.7310 4.9816 10 9 5.5487 2.6915 4.7737 11 9 5.1433 -0.3080 3.6750 12 9 4.4846 0.8280 5.5351 13 9 6.2073 1.5555 2.9136 14 6 3.6011 1.3047 2.0724 15 6 2.1388 -1.1672 -0.0005 16 8 3.3491 -1.1688 0.0777 17 6 1.3884 -2.4705 -0.0984 18 6 0.7972 -2.7802 -1.4496 19 8 1.3259 -2.3485 -2.4598 20 8 -0.2099 -3.4624 -1.5326 21 6 1.9029 -3.6463 0.7343 22 6 0.6107 -2.9323 1.1356 23 6 0.6544 -2.0356 2.3745 24 6 -0.7074 -3.6736 0.9034 25 1 -0.3634 0.0936 -1.0233 26 1 -0.3634 -0.9330 0.4307 27 1 -0.3633 0.8396 0.5927 28 1 3.1500 1.1383 -0.5139 29 1 1.6085 2.0284 -0.5138 30 1 0.6229 2.8055 1.5665 31 1 1.0336 3.5167 3.8881 32 1 3.0904 2.8145 5.0452 33 1 4.3226 0.6838 1.5622 34 1 1.8141 -4.6441 0.3050 35 1 2.7841 -3.4771 1.3534 36 1 1.6863 -1.9274 2.7085 37 1 0.2476 -1.0549 2.1278 38 1 0.0604 -2.4857 3.1699 39 1 -1.1486 -3.9399 1.8638 40 1 -1.3944 -3.0300 0.3540 41 1 -0.5183 -4.5791 0.3269 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700704.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:27:07 Heat of formation + Delta-G solvation = 233.882858 kcal Electronic energy + Delta-G solvation = -36319.534757 eV Core-core repulsion = 30595.234063 eV Total energy + Delta-G solvation = -5724.300694 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 32.41 seconds Orbital eigenvalues (eV) -44.38511 -44.24840 -44.16785 -44.06329 -43.56871 -42.00246 -41.02869 -39.45211 -37.82179 -36.82238 -34.84145 -33.42165 -32.37925 -30.57804 -28.91039 -28.21110 -27.26658 -25.24045 -23.87373 -22.94142 -21.38787 -20.78498 -19.15951 -18.24381 -17.85938 -17.39074 -16.99342 -16.90500 -16.06271 -15.77259 -15.55939 -15.44791 -15.17883 -15.13977 -14.99892 -14.97526 -14.79849 -14.72300 -14.50195 -14.33695 -14.22283 -14.15984 -14.13506 -13.93139 -13.88977 -13.80547 -13.68454 -13.62438 -13.59972 -13.29965 -13.25652 -13.01137 -12.85103 -12.73521 -12.65385 -12.26067 -12.16027 -11.88787 -11.62732 -11.46799 -11.11260 -10.73810 -10.69849 -10.40722 -10.21476 -10.16706 -9.84487 -9.48152 -5.25854 -4.81411 -3.06188 -0.65145 -0.46065 1.51021 1.76464 2.23164 2.36588 2.71332 2.99850 3.20712 3.39493 3.52288 3.58340 3.66509 3.71223 3.87519 4.03246 4.13565 4.18034 4.28218 4.30316 4.44113 4.54490 4.57567 4.63566 4.64374 4.70772 4.72149 4.80576 4.87190 4.95289 4.99168 5.03281 5.05002 5.12443 5.19627 5.28183 5.53059 5.71533 6.18300 7.10929 7.97827 8.36484 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.014415 B = 0.003913 C = 0.003699 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1941.995849 B = 7153.044646 C = 7568.155262 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.066 3.934 2 N -0.602 5.602 3 C 0.146 3.854 4 C -0.048 4.048 5 C -0.060 4.060 6 C -0.025 4.025 7 C -0.107 4.107 8 C 0.324 3.676 9 F -0.218 7.218 10 F -0.152 7.152 11 F -0.169 7.169 12 F -0.155 7.155 13 F -0.177 7.177 14 C -0.119 4.119 15 C 0.575 3.425 16 O -0.579 6.579 17 C -0.234 4.234 18 C 0.525 3.475 19 O -0.735 6.735 20 O -0.696 6.696 21 C -0.148 4.148 22 C -0.065 4.065 23 C -0.114 4.114 24 C -0.083 4.083 25 H 0.041 0.959 26 H 0.070 0.930 27 H 0.136 0.864 28 H 0.072 0.928 29 H 0.161 0.839 30 H 0.222 0.778 31 H 0.242 0.758 32 H 0.197 0.803 33 H 0.145 0.855 34 H 0.082 0.918 35 H 0.095 0.905 36 H 0.038 0.962 37 H 0.087 0.913 38 H 0.096 0.904 39 H 0.080 0.920 40 H 0.054 0.946 41 H 0.034 0.966 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.895 20.367 14.480 26.878 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 -0.076 4.076 2 N -0.333 5.333 3 C 0.025 3.975 4 C -0.050 4.050 5 C -0.077 4.077 6 C -0.042 4.042 7 C -0.124 4.124 8 C 0.320 3.680 9 F -0.218 7.218 10 F -0.151 7.151 11 F -0.168 7.168 12 F -0.154 7.154 13 F -0.175 7.175 14 C -0.137 4.137 15 C 0.364 3.636 16 O -0.459 6.459 17 C -0.239 4.239 18 C 0.362 3.638 19 O -0.653 6.653 20 O -0.612 6.612 21 C -0.186 4.186 22 C -0.065 4.065 23 C -0.171 4.171 24 C -0.140 4.140 25 H 0.059 0.941 26 H 0.089 0.911 27 H 0.154 0.846 28 H 0.090 0.910 29 H 0.178 0.822 30 H 0.238 0.762 31 H 0.258 0.742 32 H 0.214 0.786 33 H 0.162 0.838 34 H 0.101 0.899 35 H 0.113 0.887 36 H 0.057 0.943 37 H 0.105 0.895 38 H 0.114 0.886 39 H 0.099 0.901 40 H 0.073 0.927 41 H 0.053 0.947 Dipole moment (debyes) X Y Z Total from point charges -9.491 20.285 14.092 26.460 hybrid contribution 2.583 -1.502 -0.065 2.989 sum -6.908 18.784 14.027 24.440 Atomic orbital electron populations 1.22256 0.77065 1.05573 1.02658 1.47687 1.08359 1.04180 1.73113 1.20755 0.99749 0.86138 0.90862 1.20645 0.89266 0.97753 0.97323 1.22400 0.99213 0.91577 0.94529 1.22286 0.90917 0.97550 0.93414 1.22556 0.88870 0.95271 1.05729 1.27917 0.53581 1.02489 0.84049 2.00000 1.80230 1.48840 1.92777 1.99919 1.96571 1.23538 1.95038 1.99923 1.71388 1.45711 1.99788 1.99920 1.57525 1.73354 1.84552 1.99919 1.90418 1.59447 1.67764 1.21891 0.99852 1.01455 0.90512 1.19393 0.86237 0.85076 0.72864 1.90574 1.15703 1.87909 1.51715 1.23031 1.07054 0.95274 0.98551 1.17578 0.82165 0.78670 0.85414 1.90626 1.69836 1.64299 1.40570 1.90601 1.32076 1.48885 1.89632 1.23048 0.98860 0.95086 1.01556 1.21756 0.92975 0.99236 0.92576 1.21590 1.01720 0.99436 0.94348 1.21177 0.93426 0.99203 1.00212 0.94068 0.91130 0.84563 0.90970 0.82155 0.76169 0.74153 0.78635 0.83772 0.89942 0.88658 0.94261 0.89450 0.88574 0.90143 0.92690 0.94666 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 558. 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 1.53 8.75 127.77 1.12 2.65 16 2 N -0.60 -17.83 2.78 -851.12 -2.37 -20.20 16 3 C 0.15 2.84 5.52 85.63 0.47 3.32 16 4 C -0.05 -0.66 5.46 -19.87 -0.11 -0.77 16 5 C -0.06 -0.03 9.70 22.27 0.22 0.19 16 6 C -0.03 0.05 10.05 22.27 0.22 0.28 16 7 C -0.11 -0.96 8.62 22.27 0.19 -0.76 16 8 C 0.32 7.16 4.82 22.27 0.11 7.27 16 9 F -0.22 -10.09 16.66 44.97 0.75 -9.34 16 10 F -0.15 -5.01 15.32 44.97 0.69 -4.32 16 11 F -0.17 -7.30 15.30 44.97 0.69 -6.61 16 12 F -0.15 -5.30 15.31 44.97 0.69 -4.61 16 13 F -0.18 -7.15 15.32 44.97 0.69 -6.46 16 14 C -0.12 -2.75 8.17 22.27 0.18 -2.57 16 15 C 0.57 25.03 5.57 87.66 0.49 25.52 16 16 O -0.58 -28.71 15.76 -3.04 -0.05 -28.76 16 17 C -0.23 -11.30 1.36 -53.67 -0.07 -11.37 16 18 C 0.52 32.52 7.25 71.24 0.52 33.04 16 19 O -0.73 -52.01 17.57 19.06 0.33 -51.68 16 20 O -0.70 -44.71 14.03 19.05 0.27 -44.44 16 21 C -0.15 -6.63 9.08 30.59 0.28 -6.35 16 22 C -0.06 -2.43 1.54 -52.18 -0.08 -2.51 16 23 C -0.11 -3.03 8.64 71.98 0.62 -2.40 16 24 C -0.08 -3.07 8.04 71.98 0.58 -2.49 16 25 H 0.04 1.15 8.14 -2.39 -0.02 1.13 16 26 H 0.07 1.99 4.03 -2.39 -0.01 1.98 16 27 H 0.14 1.05 8.11 -2.39 -0.02 1.03 16 28 H 0.07 1.92 7.43 -2.38 -0.02 1.90 16 29 H 0.16 1.36 8.02 -2.39 -0.02 1.34 16 30 H 0.22 -2.10 8.06 -2.91 -0.02 -2.12 16 31 H 0.24 -3.22 8.06 -2.91 -0.02 -3.25 16 32 H 0.20 1.26 7.40 -2.91 -0.02 1.23 16 33 H 0.14 4.78 6.76 -2.91 -0.02 4.76 16 34 H 0.08 3.85 8.05 -2.39 -0.02 3.83 16 35 H 0.10 4.13 8.03 -2.38 -0.02 4.11 16 36 H 0.04 1.16 7.90 -2.39 -0.02 1.14 16 37 H 0.09 1.83 5.53 -2.39 -0.01 1.82 16 38 H 0.10 1.96 7.92 -2.39 -0.02 1.94 16 39 H 0.08 2.19 7.92 -2.39 -0.02 2.18 16 40 H 0.05 2.14 7.20 -2.39 -0.02 2.12 16 41 H 0.03 1.53 6.87 -2.39 -0.02 1.52 16 Total: -1.00 -112.85 356.04 6.11 -106.74 By element: Atomic # 1 Polarization: 26.97 SS G_CDS: -0.32 Total: 26.65 kcal Atomic # 6 Polarization: 38.29 SS G_CDS: 4.73 Total: 43.02 kcal Atomic # 7 Polarization: -17.83 SS G_CDS: -2.37 Total: -20.20 kcal Atomic # 8 Polarization: -125.43 SS G_CDS: 0.55 Total: -124.87 kcal Atomic # 9 Polarization: -34.85 SS G_CDS: 3.50 Total: -31.34 kcal Total: -112.85 6.11 -106.74 kcal The number of atoms in the molecule is 41 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. REAL300009700704.mol2 42 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 340.623 kcal (2) G-P(sol) polarization free energy of solvation -112.849 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 227.774 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.109 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.740 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.883 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.41 seconds