Wall clock time and date at job start Mon Jan 13 2020 19:55:23 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 1.21923 * 1 3 3 O 1.21921 * 119.99911 * 2 1 4 4 C 1.50699 * 119.99916 * 179.72596 * 2 1 3 5 5 C 1.52995 * 109.47219 * 0.02562 * 4 2 1 6 6 H 1.09004 * 109.46979 * 55.00038 * 5 4 2 7 7 N 1.46495 * 109.47481 * 295.00013 * 5 4 2 8 8 S 1.65596 * 119.99980 * 126.12363 * 7 5 4 9 9 O 1.42110 * 106.39960 * 180.02562 * 8 7 5 10 10 O 1.42098 * 106.40750 * 312.98251 * 8 7 5 11 11 C 1.76202 * 107.21916 * 66.52549 * 8 7 5 12 12 C 1.38236 * 119.99579 * 264.32853 * 11 8 7 13 13 C 1.38238 * 119.99608 * 180.02562 * 12 11 8 14 14 C 1.38234 * 119.99998 * 359.97112 * 13 12 11 15 Xx 1.80997 * 119.99953 * 179.97438 * 14 13 12 16 15 F 8.60416 * 123.37024 * 194.72704 * 5 1 2 17 16 F 1.61000 * 89.99988 * 135.00288 * 15 14 13 18 17 F 1.60997 * 90.00353 * 315.00226 * 15 14 13 19 18 F 1.60998 * 90.00473 * 225.00227 * 15 14 13 20 19 F 1.60997 * 89.99868 * 45.00308 * 15 14 13 21 20 C 1.38234 * 120.00149 * 359.96126 * 14 13 12 22 21 C 1.38234 * 120.00117 * 359.85565 * 21 14 13 23 22 C 1.53002 * 109.47059 * 174.99748 * 5 4 2 24 23 C 1.52998 * 117.49701 * 117.00879 * 23 5 4 25 24 C 1.53001 * 117.50069 * 185.63238 * 23 5 4 26 25 H 1.09002 * 109.46731 * 120.00450 * 4 2 1 27 26 H 1.08997 * 109.47064 * 239.99952 * 4 2 1 28 27 H 0.97007 * 119.99726 * 306.12861 * 7 5 4 29 28 H 1.07999 * 120.00435 * 359.97153 * 12 11 8 30 29 H 1.08002 * 119.99967 * 179.97438 * 13 12 11 31 30 H 1.08000 * 120.00369 * 180.02562 * 21 14 13 32 31 H 1.07996 * 120.00370 * 179.97438 * 22 21 14 33 32 H 1.08997 * 115.55288 * 331.30486 * 23 5 4 34 33 H 1.08998 * 117.50417 * 214.97778 * 24 23 5 35 34 H 1.09002 * 117.49775 * 0.02562 * 24 23 5 36 35 H 1.08998 * 117.49686 * 359.97438 * 25 23 5 37 36 H 1.08997 * 117.49729 * 145.02234 * 25 23 5 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 0.9785 -2.4680 0.0112 6 1 0.2947 -2.3649 -0.8314 7 7 0.2170 -2.4542 1.2626 8 16 -1.4385 -2.4508 1.2243 9 8 -1.8711 -2.4362 2.5779 10 8 -1.8161 -1.4619 0.2764 11 6 -1.9480 -3.9999 0.5570 12 6 -2.2348 -4.1111 -0.7907 13 6 -2.6351 -5.3263 -1.3142 14 6 -2.7479 -6.4304 -0.4901 15 9 -3.7375 -9.4371 -1.7840 16 9 -2.1030 -8.7613 -0.3529 17 9 -4.4422 -7.2814 -1.9980 18 9 -4.2758 -8.2258 0.0671 19 9 -2.2694 -7.8169 -2.4179 20 6 -2.4597 -6.3195 0.8573 21 6 -2.0558 -5.1053 1.3801 22 6 1.7394 -3.7900 -0.1083 23 6 1.6372 -4.7719 1.0605 24 6 0.9136 -5.0697 -0.2543 25 1 2.5994 -1.3670 -0.8835 26 1 2.5994 -1.3586 0.8965 27 1 0.6826 -2.4470 2.1136 28 1 -2.1471 -3.2484 -1.4345 29 1 -2.8595 -5.4131 -2.3671 30 1 -2.5475 -7.1822 1.5011 31 1 -1.8311 -5.0185 2.4329 32 1 2.6883 -3.7397 -0.6423 33 1 2.5190 -5.3679 1.2958 34 1 1.0276 -4.4763 1.9144 35 1 -0.1717 -4.9699 -0.2648 36 1 1.3195 -5.8614 -0.8840 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300008156880.mol2 37 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 19:55:23 Heat of formation + Delta-G solvation = 204.764651 kcal Electronic energy + Delta-G solvation = -34718.520337 eV Core-core repulsion = 28918.964656 eV Total energy + Delta-G solvation = -5799.555681 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 45.41 seconds Orbital eigenvalues (eV) -44.40063 -44.25306 -44.20526 -44.11045 -43.57638 -41.36580 -39.97045 -38.57555 -38.25234 -36.81857 -35.00594 -34.27781 -33.16093 -32.88986 -30.99229 -25.47663 -24.72927 -24.50515 -23.23387 -21.27648 -20.81281 -19.77120 -19.47167 -18.39457 -17.60299 -17.07379 -16.73346 -16.50704 -16.36317 -16.05596 -15.76803 -15.60528 -15.44944 -15.31183 -15.13261 -15.04768 -14.76724 -14.52228 -14.42649 -14.19895 -14.17330 -14.13911 -14.03556 -13.92262 -13.81344 -13.70599 -13.62881 -13.25095 -13.12203 -12.95313 -12.81475 -12.43647 -12.38946 -12.31676 -12.23115 -12.15011 -11.95119 -11.41240 -11.38790 -11.23336 -11.00232 -10.82087 -10.48224 -9.93785 -9.86860 -9.18902 -5.27433 -4.81030 -3.43460 -1.39859 -0.73047 -0.69414 1.35499 2.06251 2.47442 2.72201 2.76457 2.88999 2.97572 3.32821 3.34644 3.69167 3.73658 3.77588 3.89856 3.99333 4.06179 4.12706 4.23349 4.24534 4.39718 4.43850 4.66257 4.68646 4.74088 4.84561 4.93300 5.09009 5.16839 5.27060 5.37649 5.40486 6.17719 8.38592 8.66271 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.017332 B = 0.003670 C = 0.003498 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1615.086780 B = 7627.511443 C = 8001.706083 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.682 6.682 2 C 0.451 3.549 3 O -0.771 6.771 4 C -0.175 4.175 5 C 0.211 3.789 6 H 0.086 0.914 7 N -1.085 6.085 8 S 2.698 3.302 9 O -0.974 6.974 10 O -0.931 6.931 11 C -0.672 4.672 12 C 0.047 3.953 13 C -0.122 4.122 14 C 0.387 3.613 15 F -0.208 7.208 16 F -0.152 7.152 17 F -0.164 7.164 18 F -0.160 7.160 19 F -0.158 7.158 20 C -0.117 4.117 21 C 0.057 3.943 22 C -0.173 4.173 23 C -0.163 4.163 24 C -0.189 4.189 25 H 0.083 0.917 26 H 0.080 0.920 27 H 0.424 0.576 28 H 0.207 0.793 29 H 0.203 0.797 30 H 0.211 0.789 31 H 0.226 0.774 32 H 0.121 0.879 33 H 0.108 0.892 34 H 0.107 0.893 35 H 0.087 0.913 36 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.418 -17.259 3.683 17.812 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 -0.596 6.596 2 C 0.290 3.710 3 O -0.693 6.693 4 C -0.215 4.215 5 C 0.103 3.897 6 H 0.104 0.896 7 N -0.846 5.846 8 S 2.783 3.217 9 O -0.965 6.965 10 O -0.921 6.921 11 C -0.755 4.755 12 C 0.029 3.971 13 C -0.140 4.140 14 C 0.381 3.619 15 F -0.208 7.208 16 F -0.151 7.151 17 F -0.163 7.163 18 F -0.159 7.159 19 F -0.156 7.156 20 C -0.134 4.134 21 C 0.040 3.960 22 C -0.193 4.193 23 C -0.200 4.200 24 C -0.225 4.225 25 H 0.101 0.899 26 H 0.098 0.902 27 H 0.261 0.739 28 H 0.223 0.777 29 H 0.219 0.781 30 H 0.227 0.773 31 H 0.242 0.758 32 H 0.139 0.861 33 H 0.126 0.874 34 H 0.126 0.874 35 H 0.106 0.894 36 H 0.123 0.877 Dipole moment (debyes) X Y Z Total from point charges -3.297 -16.243 3.781 17.000 hybrid contribution 0.105 -1.646 -0.768 1.819 sum -3.192 -17.889 3.013 18.420 Atomic orbital electron populations 1.90800 1.17453 1.91089 1.60283 1.19506 0.87296 0.88340 0.75894 1.90596 1.75068 1.38330 1.65336 1.22599 0.99555 0.96369 1.03027 1.19879 0.92756 0.92082 0.84940 0.89573 1.55127 1.24411 1.90349 1.14723 1.02068 0.73034 0.73165 0.73421 1.93564 1.80847 1.86993 1.35052 1.93759 1.81530 1.52978 1.63812 1.32025 1.14590 1.24245 1.04647 1.21532 0.88379 0.93818 0.93358 1.22086 1.01122 0.85198 1.05600 1.27967 0.99553 0.46782 0.87578 2.00000 1.99539 1.86981 1.34280 1.99919 1.88068 1.92420 1.34690 1.99921 1.93805 1.65584 1.56991 1.99919 1.97964 1.97261 1.20717 1.99921 1.95297 1.76531 1.43867 1.22211 0.99795 1.01228 0.90212 1.21651 0.88528 0.83713 1.02157 1.22762 1.01730 0.89152 1.05703 1.23102 1.03511 1.01153 0.92195 1.23247 0.98864 0.98675 1.01761 0.89889 0.90183 0.73937 0.77671 0.78064 0.77274 0.75792 0.86147 0.87372 0.87436 0.89442 0.87685 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 972. 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 -0.68 -42.24 13.05 26.22 0.34 -41.90 16 2 C 0.45 26.67 7.92 71.24 0.56 27.24 16 3 O -0.77 -54.01 18.00 19.05 0.34 -53.66 16 4 C -0.17 -6.96 5.41 29.85 0.16 -6.80 16 5 C 0.21 6.05 2.27 44.99 0.10 6.15 16 6 H 0.09 2.62 7.34 -2.39 -0.02 2.60 16 7 N -1.09 -28.68 3.28 -169.40 -0.56 -29.23 16 8 S 2.70 72.71 5.55 -56.49 -0.31 72.39 16 9 O -0.97 -28.17 17.44 -128.01 -2.23 -30.40 16 10 O -0.93 -36.30 13.47 -118.75 -1.60 -37.90 16 11 C -0.67 -10.25 4.24 22.27 0.09 -10.16 16 12 C 0.05 0.64 8.23 22.27 0.18 0.82 16 13 C -0.12 -1.59 8.41 22.27 0.19 -1.40 16 14 C 0.39 6.25 4.82 22.27 0.11 6.36 16 15 F -0.21 -7.80 16.66 44.97 0.75 -7.05 16 16 F -0.15 -4.15 15.31 44.97 0.69 -3.46 16 17 F -0.16 -4.83 15.32 44.97 0.69 -4.14 16 18 F -0.16 -4.49 15.31 44.97 0.69 -3.80 16 19 F -0.16 -4.51 15.31 44.97 0.69 -3.82 16 20 C -0.12 -1.18 8.62 22.27 0.19 -0.98 16 21 C 0.06 0.51 8.88 22.27 0.20 0.71 16 22 C -0.17 -3.29 5.74 -10.79 -0.06 -3.35 16 23 C -0.16 -2.17 9.81 30.59 0.30 -1.87 16 24 C -0.19 -2.68 10.23 30.60 0.31 -2.37 16 25 H 0.08 3.07 8.14 -2.39 -0.02 3.06 16 26 H 0.08 2.94 8.14 -2.39 -0.02 2.92 16 27 H 0.42 9.45 8.34 -96.74 -0.81 8.64 16 28 H 0.21 2.60 7.50 -2.91 -0.02 2.57 16 29 H 0.20 2.15 7.40 -2.91 -0.02 2.13 16 30 H 0.21 1.29 7.40 -2.91 -0.02 1.27 16 31 H 0.23 0.54 7.76 -2.91 -0.02 0.52 16 32 H 0.12 2.19 8.07 -2.39 -0.02 2.17 16 33 H 0.11 1.20 8.14 -2.39 -0.02 1.19 16 34 H 0.11 1.16 6.57 -2.39 -0.02 1.15 16 35 H 0.09 1.11 3.12 -2.39 -0.01 1.10 16 36 H 0.10 1.37 8.14 -2.39 -0.02 1.35 16 Total: -1.00 -98.76 329.31 0.80 -97.97 By element: Atomic # 1 Polarization: 31.70 SS G_CDS: -1.03 Total: 30.67 kcal Atomic # 6 Polarization: 12.00 SS G_CDS: 2.34 Total: 14.34 kcal Atomic # 7 Polarization: -28.68 SS G_CDS: -0.56 Total: -29.23 kcal Atomic # 8 Polarization: -160.72 SS G_CDS: -3.15 Total: -163.86 kcal Atomic # 9 Polarization: -25.78 SS G_CDS: 3.50 Total: -22.28 kcal Atomic # 16 Polarization: 72.71 SS G_CDS: -0.31 Total: 72.39 kcal Total: -98.76 0.80 -97.97 kcal The number of atoms in the molecule is 36 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. REAL300008156880.mol2 37 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 302.733 kcal (2) G-P(sol) polarization free energy of solvation -98.765 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.968 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.797 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.968 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.765 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 45.41 seconds