Wall clock time and date at job start Thu Jan 16 2020 19:20:20 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 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 5 5 C 1.53011 * 109.47134 * 64.99887 * 3 2 1 6 6 C 1.52996 * 109.46894 * 184.99623 * 3 2 1 7 7 H 1.08993 * 109.47122 * 60.00537 * 6 3 2 8 8 N 1.46505 * 109.46918 * 179.97438 * 6 3 2 9 9 S 1.65605 * 120.00082 * 214.99810 * 8 6 3 10 10 O 1.42095 * 106.40144 * 178.53930 * 9 8 6 11 11 O 1.42097 * 106.40482 * 311.46562 * 9 8 6 12 12 C 1.76204 * 107.21257 * 65.00336 * 9 8 6 13 13 C 1.38230 * 120.00058 * 270.27013 * 12 9 8 14 14 C 1.38234 * 120.00099 * 180.02562 * 13 12 9 15 15 C 1.38234 * 120.00403 * 359.97438 * 14 13 12 16 Xx 1.80992 * 120.00400 * 179.97438 * 15 14 13 17 16 F 9.12352 * 101.13836 * 284.71653 * 2 1 3 18 17 F 1.61007 * 90.00165 * 134.99842 * 16 15 14 19 18 F 1.61001 * 89.99895 * 314.99384 * 16 15 14 20 19 F 1.61006 * 90.00086 * 224.99531 * 16 15 14 21 20 F 1.60999 * 90.00184 * 44.99556 * 16 15 14 22 21 C 1.38245 * 119.99374 * 359.95167 * 15 14 13 23 22 C 1.38230 * 119.99850 * 359.86265 * 22 15 14 24 23 C 1.50698 * 109.47486 * 300.00168 * 6 3 2 25 24 O 1.21914 * 120.00186 * 70.00036 * 24 6 3 26 25 O 1.21927 * 119.99713 * 249.99945 * 24 6 3 27 26 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 28 27 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 29 28 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 30 29 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 31 30 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 32 31 H 1.08998 * 109.46554 * 60.00185 * 5 3 2 33 32 H 1.08996 * 109.46870 * 179.97438 * 5 3 2 34 33 H 1.09000 * 109.46772 * 299.99985 * 5 3 2 35 34 H 0.96999 * 120.00227 * 35.00292 * 8 6 3 36 35 H 1.08005 * 120.00257 * 359.97438 * 13 12 9 37 36 H 1.08008 * 120.00120 * 179.97438 * 14 13 12 38 37 H 1.08002 * 119.99261 * 180.02562 * 22 15 14 39 38 H 1.08002 * 119.99540 * 179.97438 * 23 22 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 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 1 1.6055 1.9815 -0.8417 5 6 1.6353 2.1266 1.3074 6 6 3.5649 1.4442 -0.1256 7 1 3.8532 0.9570 -1.0570 8 7 4.0532 2.8255 -0.1262 9 16 5.3651 3.2396 -1.0482 10 8 5.5630 4.6341 -0.8608 11 8 6.3674 2.2691 -0.7786 12 6 4.9053 3.0246 -2.7355 13 6 5.1050 1.8058 -3.3564 14 6 4.7449 1.6373 -4.6803 15 6 4.1844 2.6874 -5.3833 16 9 3.2925 2.2741 -8.6580 17 9 2.3136 3.2091 -6.8310 18 9 5.1134 1.7249 -7.4028 19 9 4.3894 3.8823 -7.4805 20 9 3.0375 1.0517 -6.7534 21 6 3.9833 3.9058 -4.7619 22 6 4.3400 4.0731 -3.4369 23 6 4.1657 0.6990 1.0382 24 8 4.0362 -0.5105 1.1199 25 8 4.7814 1.3056 1.8981 26 1 -0.3633 0.5139 -0.8900 27 1 -0.3633 -1.0276 0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.8934 -0.5138 0.8900 30 1 1.8934 -0.5138 -0.8900 31 1 2.0699 1.5875 2.1492 32 1 1.9990 3.1540 1.3076 33 1 0.5489 2.1252 1.3969 34 1 3.6081 3.4975 0.4134 35 1 5.5433 0.9854 -2.8074 36 1 4.9013 0.6851 -5.1656 37 1 3.5451 4.7261 -5.3110 38 1 4.1832 5.0251 -2.9516 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300017048852.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:20:20 Heat of formation + Delta-G solvation = 184.893068 kcal Electronic energy + Delta-G solvation = -34744.197804 eV Core-core repulsion = 28916.468948 eV Total energy + Delta-G solvation = -5827.728856 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 23.86 seconds Orbital eigenvalues (eV) -43.98452 -41.65742 -40.73829 -40.16631 -40.07733 -40.04742 -40.00132 -39.81250 -39.14265 -38.87434 -37.76254 -36.16314 -32.63185 -32.38224 -31.21249 -29.47772 -25.58658 -24.22393 -24.15309 -23.59395 -22.08994 -21.57704 -20.28572 -19.94519 -19.30644 -18.99112 -18.70236 -17.73232 -17.05799 -16.38675 -16.19876 -16.19454 -15.87582 -15.76212 -14.95773 -14.78574 -14.62188 -14.36402 -13.92932 -13.91092 -13.83957 -13.70669 -13.56016 -13.36859 -13.04408 -12.94707 -12.77688 -12.71577 -12.55871 -12.14052 -12.09320 -11.96559 -11.66084 -11.42681 -11.04337 -10.96621 -10.69264 -10.61974 -10.48723 -10.30301 -10.04459 -9.98479 -9.79389 -9.65951 -9.27816 -8.64379 -8.53754 -5.62436 -2.80260 -1.98083 -1.03831 -0.73461 -0.33588 -0.20969 0.32601 0.50696 1.62647 1.81424 1.92200 2.17146 2.35167 2.62327 3.28083 3.29796 3.37215 3.41224 3.55641 3.77237 3.87078 3.90519 4.26656 4.30391 4.31798 4.34303 4.37261 4.49302 4.55969 4.61801 4.63478 4.69181 4.80772 5.08073 5.20711 5.26367 5.28497 5.47607 5.53428 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012114 B = 0.003727 C = 0.003266 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2310.766320 B = 7511.810359 C = 8570.710879 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C -0.156 4.156 3 C -0.095 4.095 4 H 0.251 0.749 5 C -0.194 4.194 6 C 0.235 3.765 7 H 0.278 0.722 8 N -0.902 5.902 9 S 2.707 3.293 10 O -0.887 6.887 11 O -0.898 6.898 12 C -0.716 4.716 13 C 0.035 3.965 14 C -0.175 4.175 15 C 0.476 3.524 16 F -0.274 7.274 17 F -0.576 7.576 18 F -0.600 7.600 19 F -0.598 7.598 20 F -0.586 7.586 21 C -0.181 4.181 22 C 0.054 3.946 23 C 0.532 3.468 24 O -0.231 6.231 25 O -0.262 6.262 26 H 0.061 0.939 27 H 0.058 0.942 28 H 0.080 0.920 29 H 0.105 0.895 30 H 0.103 0.897 31 H 0.085 0.915 32 H 0.107 0.893 33 H 0.115 0.885 34 H 0.479 0.521 35 H 0.237 0.763 36 H 0.135 0.865 37 H 0.127 0.873 38 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.698 -3.429 62.238 62.442 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 -0.215 4.215 2 C -0.193 4.193 3 C -0.113 4.113 4 H 0.265 0.735 5 C -0.251 4.251 6 C 0.098 3.902 7 H 0.292 0.708 8 N -0.668 5.668 9 S 2.794 3.206 10 O -0.877 6.877 11 O -0.887 6.887 12 C -0.800 4.800 13 C 0.017 3.983 14 C -0.194 4.194 15 C 0.466 3.534 16 F -0.274 7.274 17 F -0.573 7.573 18 F -0.596 7.596 19 F -0.595 7.595 20 F -0.584 7.584 21 C -0.200 4.200 22 C 0.036 3.964 23 C 0.334 3.666 24 O -0.118 6.118 25 O -0.151 6.151 26 H 0.080 0.920 27 H 0.077 0.923 28 H 0.099 0.901 29 H 0.123 0.877 30 H 0.121 0.879 31 H 0.104 0.896 32 H 0.126 0.874 33 H 0.134 0.866 34 H 0.329 0.671 35 H 0.253 0.747 36 H 0.153 0.847 37 H 0.145 0.855 38 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -2.452 -3.565 63.006 63.155 hybrid contribution -0.938 -0.165 -3.334 3.468 sum -3.389 -3.731 59.672 59.885 Atomic orbital electron populations 1.21870 0.92661 1.03416 1.03599 1.22341 0.98343 0.92181 1.06483 1.23740 0.77870 1.03568 1.06136 0.73482 1.22665 1.07722 1.02755 0.91914 1.28488 0.95505 0.81280 0.84884 0.70765 1.58566 1.46734 1.15113 1.46406 1.02803 0.71975 0.74558 0.71308 1.93778 1.80336 1.29456 1.84126 1.93786 1.49758 1.62239 1.82933 1.30923 1.21843 1.01163 1.26055 1.21444 0.90602 0.98191 0.88031 1.21913 1.01476 1.00480 0.95559 1.25816 0.86184 0.94686 0.46759 1.99918 1.98592 1.93486 1.35445 1.99873 1.85677 1.90300 1.81498 1.99886 1.78678 1.90784 1.90207 1.99894 1.99871 1.66634 1.93129 1.99895 1.84202 1.91909 1.82369 1.21834 1.05326 0.96224 0.96637 1.21293 0.88128 1.00458 0.86526 1.22797 0.76789 0.87337 0.79695 1.91477 1.60154 1.09170 1.50997 1.91494 1.46375 1.62294 1.14913 0.91965 0.92294 0.90068 0.87709 0.87895 0.89600 0.87409 0.86607 0.67117 0.74651 0.84696 0.85498 0.75654 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 429. 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 -0.16 1.57 9.67 71.98 0.70 2.26 16 2 C -0.16 2.42 4.72 30.60 0.14 2.57 16 3 C -0.09 2.05 2.40 -10.79 -0.03 2.02 16 4 H 0.25 -6.35 8.14 -2.39 -0.02 -6.37 16 5 C -0.19 4.52 8.52 71.99 0.61 5.13 16 6 C 0.23 -4.66 2.51 44.24 0.11 -4.55 16 7 H 0.28 -6.96 7.21 -2.39 -0.02 -6.98 16 8 N -0.90 16.98 4.95 -172.53 -0.85 16.13 16 9 S 2.71 -11.44 5.65 -56.49 -0.32 -11.76 16 10 O -0.89 -1.05 17.28 -128.00 -2.21 -3.26 16 11 O -0.90 0.73 17.05 -128.00 -2.18 -1.45 16 12 C -0.72 -8.13 5.82 22.27 0.13 -8.00 16 13 C 0.04 0.67 8.88 22.27 0.20 0.87 16 14 C -0.18 -8.47 8.62 22.27 0.19 -8.28 16 15 C 0.48 32.35 4.82 22.27 0.11 32.45 16 16 F -0.27 -31.84 16.65 44.97 0.75 -31.09 16 17 F -0.58 -59.58 15.30 44.97 0.69 -58.89 16 18 F -0.60 -64.09 15.32 44.97 0.69 -63.40 16 19 F -0.60 -64.18 15.31 44.97 0.69 -63.49 16 20 F -0.59 -60.07 15.31 44.97 0.69 -59.38 16 21 C -0.18 -9.15 8.62 22.27 0.19 -8.96 16 22 C 0.05 1.19 9.52 22.27 0.21 1.40 16 23 C 0.53 -8.15 5.89 71.24 0.42 -7.73 16 24 O -0.23 2.71 15.69 19.08 0.30 3.01 16 25 O -0.26 3.09 17.36 19.03 0.33 3.42 16 26 H 0.06 -0.43 8.14 -2.39 -0.02 -0.45 16 27 H 0.06 -0.33 8.14 -2.39 -0.02 -0.35 16 28 H 0.08 -1.06 6.56 -2.39 -0.02 -1.07 16 29 H 0.11 -1.77 6.22 -2.39 -0.01 -1.79 16 30 H 0.10 -1.51 8.14 -2.39 -0.02 -1.52 16 31 H 0.09 -1.99 7.22 -2.39 -0.02 -2.00 16 32 H 0.11 -3.02 6.51 -2.39 -0.02 -3.04 16 33 H 0.12 -2.54 6.56 -2.39 -0.02 -2.55 16 34 H 0.48 -13.12 7.03 -96.75 -0.68 -13.80 16 35 H 0.24 0.50 7.62 -2.91 -0.02 0.48 16 36 H 0.14 7.67 7.40 -2.91 -0.02 7.65 16 37 H 0.13 7.62 7.40 -2.91 -0.02 7.60 16 38 H 0.23 1.87 7.62 -2.91 -0.02 1.85 16 Total: -1.00 -283.93 345.78 0.61 -283.32 By element: Atomic # 1 Polarization: -21.41 SS G_CDS: -0.94 Total: -22.35 kcal Atomic # 6 Polarization: 6.22 SS G_CDS: 2.99 Total: 9.20 kcal Atomic # 7 Polarization: 16.98 SS G_CDS: -0.85 Total: 16.13 kcal Atomic # 8 Polarization: 5.48 SS G_CDS: -3.76 Total: 1.71 kcal Atomic # 9 Polarization: -279.76 SS G_CDS: 3.50 Total: -276.26 kcal Atomic # 16 Polarization: -11.44 SS G_CDS: -0.32 Total: -11.76 kcal Total: -283.93 0.61 -283.32 kcal The number of atoms in the molecule is 38 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. REAL300017048852.mol2 39 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 468.214 kcal (2) G-P(sol) polarization free energy of solvation -283.935 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 184.279 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.614 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -283.321 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.893 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.86 seconds