Wall clock time and date at job start Wed Jan 15 2020 15:20:06 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.52998 * 119.53910 * 250.70129 * 11 10 2 13 12 C 1.53001 * 60.55731 * 248.23410 * 12 11 10 14 13 H 1.09005 * 119.53967 * 111.76979 * 13 12 11 15 14 C 1.54390 * 118.12292 * 266.85897 * 13 12 11 16 15 N 1.48146 * 104.61359 * 87.19337 * 15 13 12 17 16 C 1.34784 * 127.83542 * 140.42018 * 16 15 13 18 17 O 1.21595 * 119.99370 * 179.97438 * 17 16 15 19 18 C 1.47506 * 119.99963 * 359.96410 * 17 16 15 20 19 N 1.31170 * 122.58363 * 0.30110 * 19 17 16 21 20 S 1.56186 * 108.93952 * 179.97438 * 20 19 17 22 21 N 1.69346 * 97.39950 * 359.97438 * 21 20 19 23 22 C 1.30924 * 106.29763 * 359.75396 * 22 21 20 24 23 O 1.35782 * 123.73899 * 179.97438 * 23 22 21 25 24 C 1.50463 * 105.25089 * 323.43972 * 16 15 13 26 25 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 27 26 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 28 27 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 29 28 H 1.09001 * 117.44653 * 355.88390 * 12 11 10 30 29 H 1.09007 * 117.44515 * 140.58871 * 12 11 10 31 30 H 1.08998 * 110.40453 * 205.97350 * 15 13 12 32 31 H 1.08995 * 110.40536 * 328.40744 * 15 13 12 33 32 H 1.08997 * 110.41031 * 280.79889 * 25 16 15 34 33 H 1.08999 * 110.40510 * 158.37571 * 25 16 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 1.1577 -3.3032 1.2716 12 6 1.8830 -3.7957 0.0178 13 1 2.9709 -3.8648 0.0185 14 6 1.1089 -4.7047 -0.9611 15 7 0.4130 -3.7660 -1.8718 16 6 0.2352 -3.8842 -3.2026 17 8 -0.3639 -3.0212 -3.8149 18 6 0.7675 -5.0603 -3.9162 19 7 1.4160 -6.0232 -3.3057 20 16 1.8319 -7.1005 -4.3573 21 7 1.1650 -6.3454 -5.7185 22 6 0.6139 -5.2374 -5.2909 23 8 -0.0274 -4.3538 -6.0981 24 6 0.0061 -2.6039 -1.0070 25 1 2.5930 1.3630 0.8901 26 1 2.5930 1.3630 -0.8899 27 1 2.8568 -1.1670 0.0053 28 1 1.7712 -2.9705 2.1089 29 1 0.2262 -3.8011 1.5413 30 1 1.7994 -5.3356 -1.5207 31 1 0.3863 -5.3163 -0.4210 32 1 -0.8902 -2.8494 -0.4374 33 1 -0.1616 -1.7165 -1.6173 RHF calculation, no. of doubly occupied orbitals= 65 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300033100718.mol2 34 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 15:20:06 Heat of formation + Delta-G solvation = 306.491031 kcal Electronic energy + Delta-G solvation = -33015.182896 eV Core-core repulsion = 27214.216721 eV Total energy + Delta-G solvation = -5800.966175 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 20.21 seconds Orbital eigenvalues (eV) -43.97609 -41.89846 -41.12396 -40.73688 -40.38033 -40.32767 -39.44735 -39.36013 -39.09217 -38.41579 -36.00485 -35.34539 -34.03852 -30.53496 -30.16107 -28.86911 -27.57631 -24.39131 -22.98031 -22.23337 -22.10078 -21.68433 -20.86138 -19.37283 -18.80488 -18.64060 -17.86716 -17.57469 -17.32059 -17.00904 -16.42486 -16.01874 -15.37848 -15.27890 -14.97313 -14.92003 -14.60543 -14.18746 -13.82043 -13.64695 -13.57610 -13.36344 -13.18671 -12.80266 -12.77400 -12.09992 -11.88155 -11.65189 -11.62975 -11.58555 -11.26180 -11.03913 -10.87130 -10.53593 -10.38369 -10.15446 -10.08386 -9.92983 -9.83761 -9.45620 -9.38119 -9.09417 -8.85653 -8.29781 -8.16309 -5.39255 -2.49037 -2.33098 -1.70280 -1.39625 -0.68254 -0.61868 0.16206 0.67404 0.85124 1.50162 1.66738 1.88278 2.11699 2.32553 3.14375 3.16859 3.30888 3.40369 3.48062 3.63357 3.82209 3.95957 4.04511 4.09411 4.29998 4.41792 4.58144 4.68017 4.78616 4.98634 5.11854 5.34792 5.63365 6.01934 6.39299 7.25005 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.017035 B = 0.002848 C = 0.002598 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1643.317734 B = 9828.967410 C =10776.041382 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.481 6.481 2 C 0.485 3.515 3 C 0.388 3.612 4 F -0.327 7.327 5 F -0.475 7.475 6 F -0.674 7.674 7 F -0.467 7.467 8 F -0.720 7.720 9 N -0.671 5.671 10 C 0.024 3.976 11 C -0.124 4.124 12 C -0.111 4.111 13 H 0.177 0.823 14 C 0.108 3.892 15 N -0.556 5.556 16 C 0.550 3.450 17 O -0.517 6.517 18 C 0.312 3.688 19 N -0.614 5.614 20 S 1.492 4.508 21 N -0.505 5.505 22 C 0.367 3.633 23 O -0.179 6.179 24 C 0.135 3.865 25 H 0.131 0.869 26 H 0.126 0.874 27 H 0.424 0.576 28 H 0.119 0.881 29 H 0.123 0.877 30 H 0.168 0.832 31 H 0.138 0.862 32 H 0.107 0.893 33 H 0.049 0.951 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.928 -82.338 -21.195 86.501 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 -0.350 6.350 2 C 0.268 3.732 3 C 0.337 3.663 4 F -0.327 7.327 5 F -0.474 7.474 6 F -0.670 7.670 7 F -0.465 7.465 8 F -0.717 7.717 9 N -0.331 5.331 10 C -0.064 4.064 11 C -0.163 4.163 12 C -0.131 4.131 13 H 0.195 0.805 14 C -0.012 4.012 15 N -0.290 5.290 16 C 0.330 3.670 17 O -0.390 6.390 18 C 0.127 3.873 19 N -0.452 5.452 20 S 1.502 4.498 21 N -0.387 5.387 22 C 0.141 3.859 23 O -0.060 6.060 24 C 0.012 3.988 25 H 0.149 0.851 26 H 0.143 0.857 27 H 0.264 0.736 28 H 0.137 0.863 29 H 0.142 0.858 30 H 0.185 0.815 31 H 0.155 0.845 32 H 0.125 0.875 33 H 0.068 0.932 Dipole moment (debyes) X Y Z Total from point charges 15.118 -82.771 -21.952 86.957 hybrid contribution -1.342 4.124 -0.067 4.338 sum 13.776 -78.647 -22.019 82.824 Atomic orbital electron populations 1.90795 1.15447 1.85260 1.43515 1.20406 0.89253 0.85416 0.78100 1.26981 0.72857 0.61979 1.04458 1.99927 1.96916 1.37255 1.98553 1.99870 1.91384 1.60973 1.95130 1.99891 1.95613 1.83011 1.88467 1.99872 1.90591 1.63191 1.92890 1.99921 1.99560 1.85948 1.86295 1.44448 1.10019 1.00746 1.77890 1.21826 0.98720 0.82276 1.03572 1.23791 1.03847 0.97243 0.91404 1.24611 1.02459 0.88416 0.97577 0.80543 1.23301 0.97806 0.90118 0.89928 1.50133 1.51646 1.21841 1.05367 1.16924 0.83495 0.84799 0.81745 1.91258 1.41321 1.40511 1.65931 1.24840 0.78831 0.90642 0.93004 1.73104 1.19330 1.11238 1.41479 1.83139 0.94212 1.00720 0.71728 1.77576 1.17210 1.10420 1.33456 1.21711 0.87312 0.88559 0.88321 1.94266 1.12323 1.37334 1.62083 1.22275 0.97406 0.88380 0.90700 0.85083 0.85669 0.73595 0.86292 0.85840 0.81483 0.84454 0.87536 0.93211 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 466. 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 -0.48 -35.31 10.88 -3.04 -0.03 -35.34 16 2 C 0.48 28.98 6.91 87.66 0.61 29.59 16 3 C 0.39 29.02 5.47 71.24 0.39 29.41 16 4 F -0.33 -40.93 16.66 44.97 0.75 -40.18 16 5 F -0.48 -52.36 13.72 44.97 0.62 -51.74 16 6 F -0.67 -78.95 15.87 44.97 0.71 -78.24 16 7 F -0.47 -51.10 13.70 44.97 0.62 -50.48 16 8 F -0.72 -85.17 15.88 44.97 0.71 -84.45 16 9 N -0.67 -22.10 5.67 -418.83 -2.37 -24.48 16 10 C 0.02 0.49 3.12 4.51 0.01 0.50 16 11 C -0.12 -1.17 10.04 30.59 0.31 -0.86 16 12 C -0.11 0.06 7.05 -9.89 -0.07 -0.01 16 13 H 0.18 -1.40 8.14 -2.38 -0.02 -1.42 16 14 C 0.11 -0.91 6.48 86.53 0.56 -0.35 16 15 N -0.56 -3.38 3.40 -805.53 -2.74 -6.12 16 16 C 0.55 2.98 7.89 86.69 0.68 3.66 16 17 O -0.52 -11.23 15.93 13.47 0.21 -11.02 16 18 C 0.31 -4.20 6.64 41.98 0.28 -3.92 16 19 N -0.61 16.76 8.03 -77.93 -0.63 16.13 16 20 S 1.49 -57.97 24.20 -56.49 -1.37 -59.34 16 21 N -0.51 11.86 12.18 -177.22 -2.16 9.70 16 22 C 0.37 -4.47 8.19 85.12 0.70 -3.77 16 23 O -0.18 -0.56 17.64 -73.62 -1.30 -1.86 16 24 C 0.13 3.26 5.93 86.07 0.51 3.77 16 25 H 0.13 8.67 7.65 -2.38 -0.02 8.65 16 26 H 0.13 8.36 7.65 -2.39 -0.02 8.34 16 27 H 0.42 9.17 8.83 -92.71 -0.82 8.35 16 28 H 0.12 1.25 8.14 -2.39 -0.02 1.23 16 29 H 0.12 0.77 8.14 -2.38 -0.02 0.75 16 30 H 0.17 -3.41 5.32 -2.39 -0.01 -3.42 16 31 H 0.14 -1.85 8.14 -2.39 -0.02 -1.87 16 32 H 0.11 2.48 8.10 -2.39 -0.02 2.46 16 33 H 0.05 2.05 6.81 -2.39 -0.02 2.03 16 Total: -1.00 -330.34 318.40 -3.97 -334.31 By element: Atomic # 1 Polarization: 26.07 SS G_CDS: -0.98 Total: 25.09 kcal Atomic # 6 Polarization: 54.03 SS G_CDS: 3.98 Total: 58.01 kcal Atomic # 7 Polarization: 3.13 SS G_CDS: -7.89 Total: -4.77 kcal Atomic # 8 Polarization: -47.10 SS G_CDS: -1.12 Total: -48.22 kcal Atomic # 9 Polarization: -308.50 SS G_CDS: 3.41 Total: -305.09 kcal Atomic # 16 Polarization: -57.97 SS G_CDS: -1.37 Total: -59.34 kcal Total: -330.34 -3.97 -334.31 kcal The number of atoms in the molecule is 33 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. REAL300033100718.mol2 34 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 640.802 kcal (2) G-P(sol) polarization free energy of solvation -330.339 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 310.462 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.971 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -334.311 kcal (6) G-S(sol) free energy of system = (1) + (5) 306.491 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.22 seconds