Wall clock time and date at job start Wed Jan 15 2020 11:11:16 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 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 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 1.52999 * 109.46992 * 179.97438 * 11 10 2 13 12 H 1.09004 * 112.85014 * 314.66780 * 12 11 10 14 13 C 1.53780 * 113.61569 * 85.86277 * 12 11 10 15 14 C 1.53779 * 87.08301 * 139.98317 * 14 12 11 16 15 H 1.08999 * 113.61743 * 220.02357 * 15 14 12 17 16 N 1.46501 * 113.61715 * 89.20086 * 15 14 12 18 17 C 1.34778 * 119.99925 * 154.99937 * 17 15 14 19 18 O 1.21583 * 120.00119 * 0.02562 * 18 17 15 20 19 C 1.47508 * 119.99725 * 180.02562 * 18 17 15 21 20 N 1.31184 * 122.58333 * 0.29066 * 20 18 17 22 21 S 1.56189 * 108.93813 * 179.97438 * 21 20 18 23 22 N 1.69334 * 97.40042 * 0.02562 * 22 21 20 24 23 C 1.30929 * 106.29986 * 359.74594 * 23 22 21 25 24 O 1.35793 * 123.73724 * 180.02562 * 24 23 22 26 25 C 1.53785 * 113.61579 * 183.47146 * 12 11 10 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 30 29 H 1.08995 * 109.47421 * 299.99467 * 11 10 2 31 30 H 1.09001 * 109.47621 * 60.00103 * 11 10 2 32 31 H 1.08998 * 113.61351 * 254.52879 * 14 12 11 33 32 H 1.09004 * 113.61334 * 25.43480 * 14 12 11 34 33 H 0.96996 * 119.99695 * 334.99929 * 17 15 14 35 34 H 1.09002 * 113.57534 * 334.56179 * 26 12 11 36 35 H 1.08994 * 113.70178 * 105.51636 * 26 12 11 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 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.1486 -3.5987 0.0164 12 1 2.9604 -3.4647 -0.6986 13 6 2.6262 -3.9947 1.4235 14 6 2.5277 -5.4576 0.9598 15 1 2.1254 -6.1298 1.7176 16 7 3.7586 -5.9630 0.3467 17 6 4.0205 -7.2851 0.3522 18 8 3.2351 -8.0583 0.8656 19 6 5.2601 -7.7939 -0.2646 20 7 6.1446 -7.0051 -0.8271 21 16 7.3234 -7.8728 -1.3722 22 7 6.7256 -9.3815 -0.8886 23 6 5.5844 -9.1498 -0.2900 24 8 4.7997 -10.1230 0.2402 25 6 1.4799 -4.9813 -0.0628 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 2.8568 -1.1670 0.0053 29 1 0.5274 -2.4895 0.9013 30 1 0.5280 -2.4978 -0.8787 31 1 3.6442 -3.6745 1.6452 32 1 1.9194 -3.7383 2.2128 33 1 4.3849 -5.3461 -0.0632 34 1 0.4592 -4.9945 0.3195 35 1 1.5738 -5.4581 -1.0384 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031055192.mol2 36 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 11:11:16 Heat of formation + Delta-G solvation = 240.652018 kcal Electronic energy + Delta-G solvation = -31771.288075 eV Core-core repulsion = 25940.155428 eV Total energy + Delta-G solvation = -5831.132648 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 12.25 seconds Orbital eigenvalues (eV) -44.23919 -44.07948 -43.87076 -43.78382 -43.16878 -41.63383 -41.14877 -40.20196 -38.83698 -36.19585 -35.01053 -33.92120 -32.22483 -31.55500 -28.53203 -27.10391 -26.64077 -23.82073 -22.61005 -22.10359 -20.89406 -20.19791 -19.54646 -18.77134 -18.35707 -17.49850 -17.43440 -16.87556 -16.62939 -15.99022 -15.68561 -15.50909 -15.14402 -15.05610 -14.93785 -14.77629 -14.59914 -14.55334 -14.48971 -14.04744 -13.97231 -13.84093 -13.69509 -13.59079 -13.56127 -13.46620 -13.38016 -13.31970 -13.14502 -13.01260 -12.57482 -12.36787 -12.21524 -11.95305 -11.64972 -11.61282 -11.47029 -11.32412 -11.26281 -11.01510 -10.97606 -10.56466 -10.41829 -10.03046 -9.87447 -8.55997 -4.98890 -4.52076 -2.78071 -0.41293 0.77498 0.91273 1.19623 1.33223 1.58103 2.17506 2.50461 2.88456 3.12887 3.22051 3.49111 3.55637 3.77089 3.87327 3.94286 4.13627 4.25241 4.55199 4.63890 4.65297 4.81267 4.87257 4.90335 4.94045 5.11931 5.18040 5.28641 5.67091 5.98160 6.21957 6.62899 6.68619 7.11169 7.29763 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.021718 B = 0.001741 C = 0.001661 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1288.930241 B =16074.411419 C =16851.150841 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.515 6.515 2 C 0.461 3.539 3 C 0.377 3.623 4 F -0.245 7.245 5 F -0.190 7.190 6 F -0.130 7.130 7 F -0.188 7.188 8 F -0.131 7.131 9 N -0.679 5.679 10 C 0.136 3.864 11 C -0.101 4.101 12 H 0.122 0.878 13 C -0.120 4.120 14 C 0.094 3.906 15 H 0.073 0.927 16 N -0.681 5.681 17 C 0.603 3.397 18 O -0.557 6.557 19 C -0.086 4.086 20 N -0.465 5.465 21 S 0.516 5.484 22 N -0.646 5.646 23 C 0.353 3.647 24 O -0.734 6.734 25 C -0.144 4.144 26 H 0.250 0.750 27 H 0.249 0.751 28 H 0.434 0.566 29 H 0.080 0.920 30 H 0.073 0.927 31 H 0.097 0.903 32 H 0.113 0.887 33 H 0.417 0.583 34 H 0.104 0.896 35 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.458 25.990 -1.092 26.054 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 -0.392 6.392 2 C 0.245 3.755 3 C 0.334 3.666 4 F -0.245 7.245 5 F -0.189 7.189 6 F -0.129 7.129 7 F -0.186 7.186 8 F -0.130 7.130 9 N -0.334 5.334 10 C 0.014 3.986 11 C -0.120 4.120 12 H 0.140 0.860 13 C -0.158 4.158 14 C -0.011 4.011 15 H 0.092 0.908 16 N -0.335 5.335 17 C 0.385 3.615 18 O -0.434 6.434 19 C -0.274 4.274 20 N -0.314 5.314 21 S 0.556 5.444 22 N -0.520 5.520 23 C 0.137 3.863 24 O -0.647 6.647 25 C -0.183 4.183 26 H 0.266 0.734 27 H 0.265 0.735 28 H 0.275 0.725 29 H 0.098 0.902 30 H 0.092 0.908 31 H 0.116 0.884 32 H 0.131 0.869 33 H 0.255 0.745 34 H 0.122 0.878 35 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges 1.385 25.392 -1.443 25.471 hybrid contribution -1.464 -0.262 0.566 1.591 sum -0.079 25.130 -0.876 25.146 Atomic orbital electron populations 1.91073 1.15018 1.85661 1.47401 1.20717 0.89412 0.85997 0.79383 1.32617 0.61671 0.54472 1.17881 1.99999 1.63145 1.61401 1.99995 1.99918 1.39836 1.83663 1.95485 1.99921 1.76300 1.39138 1.97542 1.99918 1.39761 1.83417 1.95548 1.99920 1.76612 1.39001 1.97480 1.45571 1.12216 1.02607 1.73045 1.21541 0.94250 0.79337 1.03488 1.22762 0.98654 0.91927 0.98610 0.86018 1.23428 1.04382 0.90804 0.97153 1.22120 0.85112 0.97269 0.96557 0.90820 1.45225 1.23692 1.05110 1.59470 1.16968 0.82973 0.83263 0.78326 1.90783 1.48528 1.57875 1.46165 1.22548 1.00388 0.92121 1.12362 1.71917 1.07936 1.38014 1.13558 1.80980 1.23662 0.89953 1.49805 1.77081 1.19351 1.20191 1.35330 1.21208 0.87425 0.91179 0.86490 1.93853 1.57777 1.49291 1.63735 1.23464 0.99421 0.95787 0.99673 0.73394 0.73465 0.72543 0.90217 0.90844 0.88400 0.86852 0.74494 0.87806 0.92133 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 261. 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 -0.51 -8.65 12.46 -3.04 -0.04 -8.69 16 2 C 0.46 1.07 7.15 87.66 0.63 1.69 16 3 C 0.38 -1.74 5.47 71.24 0.39 -1.35 16 4 F -0.25 -8.62 16.66 44.97 0.75 -7.87 16 5 F -0.19 -3.62 15.87 44.97 0.71 -2.91 16 6 F -0.13 -3.20 13.72 44.97 0.62 -2.58 16 7 F -0.19 -3.57 15.88 44.97 0.71 -2.86 16 8 F -0.13 -3.21 13.70 44.97 0.62 -2.60 16 9 N -0.68 2.69 5.56 -463.07 -2.57 0.12 16 10 C 0.14 0.43 5.50 86.38 0.47 0.90 16 11 C -0.10 -0.47 3.63 -10.27 -0.04 -0.51 16 12 H 0.12 0.18 8.14 -2.38 -0.02 0.16 16 13 C -0.12 -0.87 7.38 31.12 0.23 -0.64 16 14 C 0.09 1.94 4.33 45.58 0.20 2.14 16 15 H 0.07 2.02 7.46 -2.39 -0.02 2.00 16 16 N -0.68 -19.00 5.26 -442.95 -2.33 -21.33 16 17 C 0.60 27.01 7.81 86.69 0.68 27.68 16 18 O -0.56 -30.81 15.32 13.51 0.21 -30.60 16 19 C -0.09 -4.20 6.69 41.98 0.28 -3.92 16 20 N -0.46 -17.93 10.83 -77.88 -0.84 -18.77 16 21 S 0.52 19.56 24.20 -56.49 -1.37 18.19 16 22 N -0.65 -35.46 12.18 -177.22 -2.16 -37.62 16 23 C 0.35 21.69 8.19 85.12 0.70 22.39 16 24 O -0.73 -54.76 17.64 -73.74 -1.30 -56.06 16 25 C -0.14 -2.11 7.46 31.18 0.23 -1.88 16 26 H 0.25 -4.26 7.65 -2.38 -0.02 -4.28 16 27 H 0.25 -4.23 7.65 -2.39 -0.02 -4.25 16 28 H 0.43 -5.84 8.47 -92.71 -0.79 -6.62 16 29 H 0.08 0.42 7.88 -2.39 -0.02 0.40 16 30 H 0.07 0.47 8.14 -2.39 -0.02 0.45 16 31 H 0.10 0.42 8.14 -2.39 -0.02 0.40 16 32 H 0.11 0.57 7.92 -2.38 -0.02 0.55 16 33 H 0.42 8.91 8.19 -92.71 -0.76 8.15 16 34 H 0.10 1.34 8.10 -2.39 -0.02 1.32 16 35 H 0.06 1.15 8.14 -2.39 -0.02 1.13 16 Total: -1.00 -122.71 338.75 -4.96 -127.67 By element: Atomic # 1 Polarization: 1.15 SS G_CDS: -1.73 Total: -0.58 kcal Atomic # 6 Polarization: 42.74 SS G_CDS: 3.77 Total: 46.51 kcal Atomic # 7 Polarization: -69.71 SS G_CDS: -7.90 Total: -77.61 kcal Atomic # 8 Polarization: -94.23 SS G_CDS: -1.13 Total: -95.36 kcal Atomic # 9 Polarization: -22.22 SS G_CDS: 3.41 Total: -18.81 kcal Atomic # 16 Polarization: 19.56 SS G_CDS: -1.37 Total: 18.19 kcal Total: -122.71 -4.96 -127.67 kcal The number of atoms in the molecule is 35 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. REAL300031055192.mol2 36 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 368.318 kcal (2) G-P(sol) polarization free energy of solvation -122.707 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.611 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.959 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.666 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.652 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.25 seconds