Wall clock time and date at job start Wed Jan 15 2020 11:27:07 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 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52996 * 109.46894 * 184.99623 * 3 2 1 5 5 C 1.53002 * 109.46987 * 175.00178 * 4 3 2 6 6 N 1.46500 * 109.47623 * 294.99869 * 4 3 2 7 7 C 1.34779 * 119.99920 * 154.99971 * 6 4 3 8 8 O 1.21588 * 120.00104 * 0.02562 * 7 6 4 9 9 C 1.47517 * 119.99615 * 180.02562 * 7 6 4 10 10 N 1.31172 * 122.58170 * 0.28949 * 9 7 6 11 11 S 1.56193 * 108.93579 * 179.97438 * 10 9 7 12 12 N 1.69340 * 97.40090 * 359.97438 * 11 10 9 13 13 C 1.30929 * 106.29595 * 359.74924 * 12 11 10 14 14 O 1.35795 * 123.73484 * 179.97438 * 13 12 11 15 15 N 1.46500 * 109.46998 * 120.00051 * 2 1 3 16 16 C 1.34770 * 119.99955 * 84.99585 * 15 2 1 17 17 O 1.21279 * 120.00155 * 0.02562 * 16 15 2 18 18 C 1.50699 * 119.99961 * 180.02562 * 16 15 2 19 Xx 1.81006 * 109.47324 * 180.02562 * 18 16 15 20 19 F 6.49543 * 100.95312 * 163.31647 * 2 1 3 21 20 F 1.61005 * 89.99680 * 44.99923 * 19 18 16 22 21 F 1.60996 * 90.00196 * 225.00056 * 19 18 16 23 22 F 1.60995 * 90.00006 * 134.99790 * 19 18 16 24 23 F 1.60999 * 89.99869 * 315.00095 * 19 18 16 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 29 28 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 30 29 H 1.09001 * 109.47096 * 64.99934 * 3 2 1 31 30 H 1.08997 * 109.47102 * 55.00376 * 4 3 2 32 31 H 1.09001 * 109.47658 * 180.02562 * 5 4 3 33 32 H 1.09004 * 109.47329 * 299.99691 * 5 4 3 34 33 H 1.09001 * 109.47697 * 59.99878 * 5 4 3 35 34 H 0.96998 * 119.99719 * 335.00790 * 6 4 3 36 35 H 0.96997 * 120.00110 * 265.00363 * 15 2 1 37 36 H 1.09002 * 109.47098 * 300.00283 * 18 16 15 38 37 H 1.08999 * 109.47446 * 60.00244 * 18 16 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 6 3.5649 1.4442 -0.1256 5 6 4.0646 2.8849 -0.2510 6 7 4.1537 0.8250 1.0643 7 6 5.3748 0.2588 0.9950 8 8 5.9879 0.2622 -0.0550 9 6 5.9675 -0.3652 2.1932 10 7 5.3490 -0.4026 3.3493 11 16 6.2593 -1.1324 4.3878 12 7 7.5590 -1.4536 3.3508 13 6 7.2254 -0.9669 2.1820 14 8 8.0206 -1.0320 1.0832 15 7 2.0184 -0.6906 1.1962 16 6 2.1470 -2.0322 1.1944 17 8 1.8589 -2.6677 0.2024 18 6 2.6487 -2.7426 2.4250 19 9 2.7642 -6.1087 1.8308 20 9 3.3915 -4.2474 0.6780 21 9 2.0292 -4.8007 3.5427 22 9 4.1681 -4.5937 2.7901 23 9 1.2526 -4.4544 1.4306 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6055 1.9815 -0.8417 29 1 1.7517 1.9298 0.9314 30 1 3.8571 0.8800 -1.0112 31 1 5.1509 2.8862 -0.3410 32 1 3.6266 3.3457 -1.1364 33 1 3.7723 3.4493 0.6345 34 1 3.6647 0.8225 1.9020 35 1 2.2490 -0.1824 1.9895 36 1 3.6479 -2.3826 2.6705 37 1 1.9758 -2.5438 3.2592 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031267673.mol2 38 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 11:27:07 Heat of formation + Delta-G solvation = 228.570601 kcal Electronic energy + Delta-G solvation = -36093.007477 eV Core-core repulsion = 30234.039461 eV Total energy + Delta-G solvation = -5858.968016 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 7.79 seconds Orbital eigenvalues (eV) -44.71508 -44.34107 -43.74738 -43.52040 -43.49441 -41.79729 -41.14852 -39.66469 -38.10516 -35.88074 -34.86104 -33.70384 -32.39248 -31.68013 -30.06917 -27.77944 -27.25687 -23.53177 -22.88215 -22.37224 -21.45545 -20.84445 -19.56371 -19.04312 -18.40192 -17.86153 -17.40977 -17.03264 -16.59476 -15.86454 -15.67458 -15.38335 -15.35134 -15.15744 -14.98581 -14.87127 -14.78530 -14.63089 -14.38771 -14.23659 -14.01362 -13.97808 -13.79843 -13.65111 -13.50433 -13.37605 -13.31978 -13.23097 -13.13245 -13.04352 -12.88275 -12.59915 -12.50221 -12.40598 -12.38339 -12.01156 -11.88162 -11.82740 -11.53771 -11.33738 -11.05978 -10.96862 -10.68328 -10.57261 -10.03922 -9.87918 -8.57796 -5.12369 -4.82111 -3.04304 -0.47474 0.68156 0.72646 1.06182 1.30939 1.59882 2.13565 2.50045 2.69475 2.72275 2.86004 3.49622 3.79704 3.86455 4.08717 4.14235 4.35863 4.36720 4.50748 4.57414 4.62130 4.78636 4.81886 4.96394 5.00444 5.13891 5.22359 5.35595 5.40311 5.54065 5.77746 6.20507 6.44825 6.58774 7.12325 7.28366 Molecular weight = 365.08amu Principal moments of inertia in cm(-1) A = 0.007835 B = 0.006330 C = 0.004104 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3572.978284 B = 4422.042386 C = 6821.505504 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C 0.140 3.860 3 C -0.116 4.116 4 C 0.131 3.869 5 C -0.158 4.158 6 N -0.695 5.695 7 C 0.601 3.399 8 O -0.554 6.554 9 C -0.082 4.082 10 N -0.468 5.468 11 S 0.519 5.481 12 N -0.646 5.646 13 C 0.351 3.649 14 O -0.736 6.736 15 N -0.676 5.676 16 C 0.467 3.533 17 O -0.490 6.490 18 C 0.382 3.618 19 F -0.065 7.065 20 F -0.245 7.245 21 F -0.262 7.262 22 F -0.222 7.222 23 F -0.073 7.073 24 H 0.090 0.910 25 H 0.042 0.958 26 H 0.091 0.909 27 H 0.068 0.932 28 H 0.137 0.863 29 H 0.121 0.879 30 H 0.058 0.942 31 H 0.019 0.981 32 H 0.091 0.909 33 H 0.082 0.918 34 H 0.410 0.590 35 H 0.421 0.579 36 H 0.163 0.837 37 H 0.260 0.740 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.376 12.858 5.896 28.183 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 -0.214 4.214 2 C 0.039 3.961 3 C -0.153 4.153 4 C 0.028 3.972 5 C -0.216 4.216 6 N -0.353 5.353 7 C 0.382 3.618 8 O -0.429 6.429 9 C -0.271 4.271 10 N -0.318 5.318 11 S 0.559 5.441 12 N -0.520 5.520 13 C 0.135 3.865 14 O -0.648 6.648 15 N -0.333 5.333 16 C 0.249 3.751 17 O -0.366 6.366 18 C 0.337 3.663 19 F -0.065 7.065 20 F -0.242 7.242 21 F -0.260 7.260 22 F -0.221 7.221 23 F -0.072 7.072 24 H 0.108 0.892 25 H 0.061 0.939 26 H 0.109 0.891 27 H 0.087 0.913 28 H 0.154 0.846 29 H 0.139 0.861 30 H 0.076 0.924 31 H 0.039 0.961 32 H 0.110 0.890 33 H 0.101 0.899 34 H 0.249 0.751 35 H 0.262 0.738 36 H 0.181 0.819 37 H 0.276 0.724 Dipole moment (debyes) X Y Z Total from point charges -24.046 12.038 5.816 27.513 hybrid contribution 1.301 -0.771 -1.198 1.929 sum -22.745 11.267 4.619 25.800 Atomic orbital electron populations 1.22150 0.91703 1.02514 1.05052 1.21483 0.96013 0.92812 0.85822 1.22317 0.90605 0.94136 1.08283 1.21267 0.94394 0.94163 0.87391 1.22138 1.00087 0.95203 1.04218 1.45817 1.16362 1.58448 1.14628 1.16974 0.81988 0.77788 0.85031 1.90817 1.62209 1.58978 1.30893 1.22505 0.97356 1.13184 0.94051 1.71838 1.35249 1.19151 1.05604 1.81142 1.00312 1.41885 1.20723 1.77134 1.26470 1.40481 1.07932 1.21274 0.89974 0.85880 0.89331 1.93873 1.60705 1.77163 1.33049 1.45984 1.65714 1.02148 1.19478 1.20368 0.80605 0.84938 0.89199 1.91018 1.48098 1.64329 1.33117 1.32051 1.10735 0.24024 0.99472 1.99962 1.81900 1.38245 1.86361 1.99920 1.36231 1.95405 1.92693 1.99928 1.91406 1.97678 1.36993 1.99916 1.75009 1.60132 1.87059 1.99939 1.85834 1.91115 1.30294 0.89170 0.93872 0.89059 0.91330 0.84555 0.86105 0.92384 0.96133 0.88987 0.89948 0.75097 0.73826 0.81898 0.72391 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 136. 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 -0.97 9.48 71.98 0.68 -0.28 16 2 C 0.14 1.50 2.57 44.99 0.12 1.61 16 3 C -0.12 -0.67 4.43 30.59 0.14 -0.54 16 4 C 0.13 2.44 2.57 44.99 0.12 2.55 16 5 C -0.16 -2.74 9.48 71.98 0.68 -2.06 16 6 N -0.70 -16.75 3.80 -445.73 -1.69 -18.44 16 7 C 0.60 25.30 7.77 86.69 0.67 25.97 16 8 O -0.55 -30.23 15.38 13.49 0.21 -30.02 16 9 C -0.08 -3.77 6.69 41.98 0.28 -3.49 16 10 N -0.47 -15.46 10.61 -77.92 -0.83 -16.29 16 11 S 0.52 18.53 24.20 -56.49 -1.37 17.16 16 12 N -0.65 -35.46 12.18 -177.22 -2.16 -37.62 16 13 C 0.35 21.40 8.19 85.12 0.70 22.10 16 14 O -0.74 -55.67 17.64 -73.77 -1.30 -56.97 16 15 N -0.68 -7.85 3.80 -442.54 -1.68 -9.53 16 16 C 0.47 9.78 7.12 87.66 0.62 10.41 16 17 O -0.49 -15.33 12.13 -3.03 -0.04 -15.37 16 18 C 0.38 7.53 5.47 71.24 0.39 7.92 16 19 F -0.06 -2.83 16.66 44.97 0.75 -2.08 16 20 F -0.24 -11.24 13.71 44.97 0.62 -10.62 16 21 F -0.26 -8.53 15.87 44.97 0.71 -7.81 16 22 F -0.22 -9.51 15.88 44.97 0.71 -8.79 16 23 F -0.07 -2.48 13.71 44.97 0.62 -1.86 16 24 H 0.09 0.34 8.14 -2.39 -0.02 0.32 16 25 H 0.04 0.51 8.14 -2.39 -0.02 0.49 16 26 H 0.09 0.09 8.14 -2.39 -0.02 0.07 16 27 H 0.07 1.28 7.58 -2.39 -0.02 1.26 16 28 H 0.14 0.15 8.14 -2.39 -0.02 0.13 16 29 H 0.12 -0.12 8.14 -2.39 -0.02 -0.14 16 30 H 0.06 1.55 7.58 -2.39 -0.02 1.53 16 31 H 0.02 0.54 8.14 -2.39 -0.02 0.52 16 32 H 0.09 1.09 8.14 -2.39 -0.02 1.07 16 33 H 0.08 1.01 8.14 -2.39 -0.02 0.99 16 34 H 0.41 6.28 6.00 -92.71 -0.56 5.73 16 35 H 0.42 1.78 6.51 -92.71 -0.60 1.18 16 36 H 0.16 3.43 7.42 -2.39 -0.02 3.41 16 37 H 0.26 0.85 7.65 -2.39 -0.02 0.83 16 Total: -1.00 -114.24 347.20 -2.43 -116.68 By element: Atomic # 1 Polarization: 18.77 SS G_CDS: -1.39 Total: 17.39 kcal Atomic # 6 Polarization: 59.79 SS G_CDS: 4.40 Total: 64.19 kcal Atomic # 7 Polarization: -75.53 SS G_CDS: -6.36 Total: -81.89 kcal Atomic # 8 Polarization: -101.23 SS G_CDS: -1.13 Total: -102.36 kcal Atomic # 9 Polarization: -34.58 SS G_CDS: 3.41 Total: -31.17 kcal Atomic # 16 Polarization: 18.53 SS G_CDS: -1.37 Total: 17.16 kcal Total: -114.24 -2.43 -116.68 kcal The number of atoms in the molecule is 37 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. REAL300031267673.mol2 38 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 345.246 kcal (2) G-P(sol) polarization free energy of solvation -114.240 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 231.006 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.435 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.675 kcal (6) G-S(sol) free energy of system = (1) + (5) 228.571 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.79 seconds