Wall clock time and date at job start Mon Jan 13 2020 19:23:34 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 1.21296 * 1 3 3 C 1.50699 * 119.99900 * 2 1 4 4 C 1.53001 * 109.47176 * 359.97438 * 3 2 1 5 5 C 1.50699 * 109.46797 * 179.97438 * 4 3 2 6 6 C 1.38066 * 120.14660 * 265.02296 * 5 4 3 7 7 C 1.38389 * 120.06123 * 179.97438 * 6 5 4 8 8 C 1.38380 * 120.37911 * 359.50737 * 7 6 5 9 9 C 1.37974 * 120.06696 * 0.78340 * 8 7 6 10 10 C 1.39086 * 120.14475 * 85.00428 * 5 4 3 11 Xx 1.57030 * 132.97351 * 0.04447 * 10 5 4 12 11 O 1.42005 * 126.47319 * 359.97438 * 11 10 5 13 12 O 1.42096 * 107.04431 * 179.71471 * 11 10 5 14 13 C 1.42664 * 108.79010 * 0.26436 * 13 11 10 15 14 N 1.34775 * 119.99462 * 180.02562 * 2 1 3 16 15 C 1.40054 * 120.00305 * 355.52920 * 15 2 1 17 16 C 1.38564 * 120.01946 * 34.66698 * 16 15 2 18 17 C 1.39257 * 119.83368 * 179.81247 * 17 16 15 19 18 C 1.48478 * 120.05866 * 180.20885 * 18 17 16 20 19 N 1.32854 * 126.66057 * 359.92622 * 19 18 17 21 20 N 1.28924 * 107.54903 * 179.83520 * 20 19 18 22 21 N 1.28739 * 109.11058 * 0.42561 * 21 20 19 23 22 N 1.28930 * 109.10507 * 359.73413 * 22 21 20 24 23 C 1.39287 * 119.87821 * 0.43969 * 18 17 16 25 24 C 1.38102 * 120.03935 * 359.79163 * 24 18 17 26 25 C 1.38345 * 120.16531 * 359.97438 * 25 24 18 27 26 F 1.35098 * 119.93961 * 179.97438 * 26 25 24 28 27 H 1.09006 * 109.46652 * 239.99928 * 3 2 1 29 28 H 1.09000 * 109.46728 * 120.00073 * 3 2 1 30 29 H 1.09002 * 109.46701 * 60.00704 * 4 3 2 31 30 H 1.09003 * 109.47360 * 300.00314 * 4 3 2 32 31 H 1.08007 * 119.96744 * 0.02562 * 6 5 4 33 32 H 1.07999 * 119.81764 * 180.02562 * 7 6 5 34 33 H 1.07996 * 119.96292 * 179.88356 * 8 7 6 35 34 H 0.96702 * 113.99672 * 179.71465 * 12 11 10 36 35 H 1.08998 * 109.50686 * 119.97969 * 14 13 11 37 36 H 1.09001 * 109.50263 * 240.06297 * 14 13 11 38 37 H 0.97006 * 119.99613 * 175.53939 * 15 2 1 39 38 H 1.07995 * 120.08255 * 0.02562 * 17 16 15 40 39 H 1.08000 * 119.98093 * 179.77302 * 24 18 17 41 40 H 1.07997 * 119.91387 * 179.97438 * 25 24 18 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 1.2130 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 -0.0006 5 6 1.7257 3.7731 0.0000 6 6 1.9819 4.4253 1.1896 7 6 2.6745 5.6234 1.1882 8 6 3.1235 6.1707 -0.0008 9 6 2.8682 5.5309 -1.1963 10 6 2.1666 4.3257 -1.1978 11 8 1.4190 2.6869 -3.1699 12 8 2.6967 4.8556 -3.4850 13 6 3.2013 5.8746 -2.6234 14 7 1.8867 -1.1673 -0.0005 15 6 1.1896 -2.3783 0.0935 16 6 -0.0548 -2.5099 -0.5017 17 6 -0.7428 -3.7171 -0.4091 18 6 -2.0745 -3.8651 -1.0489 19 7 -2.7313 -2.9377 -1.7372 20 7 -3.8440 -3.4588 -2.1279 21 7 -3.9129 -4.6724 -1.7036 22 7 -2.8429 -4.9487 -1.0395 23 6 -0.1816 -4.7839 0.2888 24 6 1.0568 -4.6456 0.8841 25 6 1.7440 -3.4486 0.7891 26 9 2.9550 -3.3182 1.3737 27 1 2.5931 1.3628 -0.8900 28 1 2.5931 1.3628 0.8900 29 1 0.3453 2.4105 0.8892 30 1 0.3458 2.4101 -0.8908 31 1 1.6421 3.9996 2.1223 32 1 2.8731 6.1300 2.1211 33 1 3.6617 7.1070 0.0057 34 1 1.4510 2.5831 -4.1308 35 1 4.2829 5.9451 -2.7376 36 1 2.7448 6.8297 -2.8832 37 1 2.8546 -1.1685 -0.0659 38 1 -0.4884 -1.6795 -1.0389 39 1 -0.7154 -5.7197 0.3647 40 1 1.4899 -5.4739 1.4251 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 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). 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 REAL300019817274.mol2 41 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 19:23:34 Heat of formation + Delta-G solvation = 103.763771 kcal Electronic energy + Delta-G solvation = -31646.112712 eV Core-core repulsion = 26803.892265 eV Total energy + Delta-G solvation = -4842.220447 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 2.91 seconds Orbital eigenvalues (eV) -49.97371 -43.47350 -41.72114 -41.07280 -39.55999 -36.60275 -36.12991 -35.11033 -33.24134 -33.09511 -33.04598 -32.07641 -31.73063 -30.60761 -29.86914 -26.75847 -26.38790 -24.81755 -24.23180 -22.93498 -22.70185 -22.10999 -21.73911 -21.35985 -19.25084 -18.35378 -18.25621 -17.48242 -17.19176 -17.12274 -16.73616 -16.57826 -16.48879 -16.36027 -16.01906 -15.84736 -15.55495 -15.42032 -14.93450 -14.78222 -14.61707 -14.56688 -14.36380 -14.23792 -14.04965 -13.69627 -13.51375 -13.45727 -13.17424 -12.83219 -12.53856 -12.50558 -12.25999 -11.80534 -11.49121 -11.43882 -11.08023 -10.89068 -10.88217 -10.84600 -10.73993 -10.57961 -10.04225 -9.94107 -9.59807 -9.09016 -6.88995 -2.89365 -0.58563 -0.35257 -0.21076 0.09994 1.39566 1.75671 1.95649 1.97163 2.06917 2.71357 2.79988 2.94532 3.01713 3.20625 3.30940 3.43444 3.55612 3.69651 3.76789 3.86793 3.95761 4.07143 4.16157 4.20775 4.30388 4.38886 4.42083 4.46655 4.53317 4.65526 4.76034 4.81600 4.84587 4.90541 4.94668 4.98662 4.98844 5.01542 5.19199 5.29700 5.43333 5.51470 5.64072 5.67326 5.82074 6.07431 6.20499 6.27644 6.98440 8.81444 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.011970 B = 0.002528 C = 0.002265 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2338.693490 B =11071.445978 C =12361.349550 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.557 6.557 2 C 0.506 3.494 3 C -0.118 4.118 4 C -0.072 4.072 5 C -0.080 4.080 6 C -0.059 4.059 7 C -0.060 4.060 8 C -0.068 4.068 9 C -0.076 4.076 10 C 0.262 3.738 11 O -0.678 6.678 12 O -0.545 6.545 13 C 0.074 3.926 14 N -0.658 5.658 15 C 0.113 3.887 16 C -0.092 4.092 17 C 0.009 3.991 18 C 0.090 3.910 19 N -0.394 5.394 20 N -0.213 5.213 21 N -0.207 5.207 22 N -0.381 5.381 23 C -0.084 4.084 24 C -0.111 4.111 25 C 0.082 3.918 26 F -0.123 7.123 27 H 0.098 0.902 28 H 0.157 0.843 29 H 0.115 0.885 30 H 0.051 0.949 31 H 0.208 0.792 32 H 0.214 0.786 33 H 0.212 0.788 34 H 0.338 0.662 35 H 0.088 0.912 36 H 0.082 0.918 37 H 0.431 0.569 38 H 0.119 0.881 39 H 0.143 0.857 40 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 27.044 24.041 18.348 40.570 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 -0.433 6.433 2 C 0.296 3.704 3 C -0.157 4.157 4 C -0.110 4.110 5 C -0.080 4.080 6 C -0.076 4.076 7 C -0.077 4.077 8 C -0.085 4.085 9 C -0.077 4.077 10 C 0.253 3.747 11 O -0.509 6.509 12 O -0.492 6.492 13 C -0.007 4.007 14 N -0.306 5.306 15 C 0.018 3.982 16 C -0.115 4.115 17 C 0.005 3.995 18 C -0.189 4.189 19 N -0.258 5.258 20 N -0.205 5.205 21 N -0.199 5.199 22 N -0.246 5.246 23 C -0.105 4.105 24 C -0.130 4.130 25 C 0.059 3.941 26 F -0.102 7.102 27 H 0.117 0.883 28 H 0.174 0.826 29 H 0.133 0.867 30 H 0.070 0.930 31 H 0.225 0.775 32 H 0.231 0.769 33 H 0.228 0.772 34 H 0.173 0.827 35 H 0.105 0.895 36 H 0.099 0.901 37 H 0.270 0.730 38 H 0.137 0.863 39 H 0.160 0.840 40 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 25.093 23.945 18.440 39.282 hybrid contribution 0.194 -0.706 -2.327 2.439 sum 25.287 23.239 16.113 37.936 Atomic orbital electron populations 1.90835 1.16236 1.87702 1.48560 1.21569 0.88096 0.86425 0.74298 1.21664 0.98630 0.87919 1.07498 1.20392 0.96910 0.88403 1.05305 1.20821 1.00442 0.99784 0.86991 1.21954 0.97622 0.94812 0.93246 1.22269 0.91622 0.93231 1.00564 1.21728 0.99174 1.01463 0.86184 1.22966 0.96926 0.88874 0.98934 1.30261 1.07093 0.87773 0.49574 1.93420 1.82968 1.50503 1.24046 1.95067 1.78918 1.40996 1.34172 1.20952 0.99966 0.94460 0.85338 1.43276 1.11472 1.02795 1.73019 1.17412 0.93705 0.87169 0.99937 1.20932 0.94458 0.96904 0.99181 1.17641 0.89020 0.94961 0.97898 1.24437 0.99303 0.89739 1.05452 1.74888 1.03469 1.30504 1.16950 1.77890 1.14642 1.04544 1.23400 1.77838 1.17626 1.10724 1.13679 1.74756 1.01681 1.27090 1.21030 1.21123 0.95338 0.98173 0.95848 1.21156 0.93684 0.97124 1.01004 1.17268 0.83527 0.94767 0.98488 1.91486 1.40498 1.96405 1.81798 0.88335 0.82579 0.86673 0.93015 0.77488 0.76936 0.77176 0.82705 0.89487 0.90094 0.72956 0.86294 0.83952 0.79641 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.56 -23.04 13.40 -3.08 -0.04 -23.08 16 2 C 0.51 14.87 7.67 87.66 0.67 15.54 16 3 C -0.12 -2.12 5.68 29.85 0.17 -1.95 16 4 C -0.07 -1.44 4.62 29.85 0.14 -1.30 16 5 C -0.08 -0.97 5.16 -19.70 -0.10 -1.07 16 6 C -0.06 0.02 9.68 22.26 0.22 0.24 16 7 C -0.06 0.34 10.04 22.34 0.22 0.57 16 8 C -0.07 0.11 10.04 22.24 0.22 0.33 16 9 C -0.08 -0.87 6.31 -19.69 -0.12 -1.00 16 10 C 0.26 5.14 9.97 22.77 0.23 5.36 16 11 O -0.68 -29.39 17.75 -128.58 -2.28 -31.68 16 12 O -0.54 -19.64 15.05 -128.58 -1.94 -21.58 16 13 C 0.07 1.43 7.74 71.18 0.55 1.99 16 14 N -0.66 -17.53 5.22 -303.40 -1.58 -19.11 16 15 C 0.11 3.86 6.31 38.13 0.24 4.10 16 16 C -0.09 -4.18 8.35 22.59 0.19 -3.99 16 17 C 0.01 0.44 5.87 -20.05 -0.12 0.32 16 18 C 0.09 5.49 7.93 137.43 1.09 6.58 16 19 N -0.39 -26.43 12.15 -52.23 -0.63 -27.07 16 20 N -0.21 -14.68 13.45 37.02 0.50 -14.18 16 21 N -0.21 -13.91 13.46 37.02 0.50 -13.41 16 22 N -0.38 -24.11 12.15 -52.23 -0.63 -24.75 16 23 C -0.08 -3.19 9.69 22.49 0.22 -2.97 16 24 C -0.11 -3.10 10.01 22.26 0.22 -2.88 16 25 C 0.08 2.32 7.31 22.52 0.16 2.48 16 26 F -0.12 -2.80 16.95 44.97 0.76 -2.03 16 27 H 0.10 1.97 8.14 -2.38 -0.02 1.95 16 28 H 0.16 1.02 8.14 -2.39 -0.02 1.00 16 29 H 0.11 1.87 8.01 -2.39 -0.02 1.85 16 30 H 0.05 1.65 7.29 -2.39 -0.02 1.64 16 31 H 0.21 -1.47 8.06 -2.91 -0.02 -1.49 16 32 H 0.21 -3.16 8.06 -2.91 -0.02 -3.19 16 33 H 0.21 -2.01 8.06 -2.91 -0.02 -2.04 16 34 H 0.34 13.90 9.30 -74.06 -0.69 13.21 16 35 H 0.09 1.29 8.14 -2.39 -0.02 1.27 16 36 H 0.08 1.29 8.14 -2.39 -0.02 1.27 16 37 H 0.43 7.66 8.66 -92.70 -0.80 6.86 16 38 H 0.12 6.35 6.02 -2.91 -0.02 6.34 16 39 H 0.14 5.35 7.88 -2.91 -0.02 5.32 16 40 H 0.19 3.49 8.06 -2.91 -0.02 3.46 16 Total: -1.00 -114.20 363.91 -2.89 -117.09 By element: Atomic # 1 Polarization: 39.20 SS G_CDS: -1.74 Total: 37.46 kcal Atomic # 6 Polarization: 18.13 SS G_CDS: 4.20 Total: 22.34 kcal Atomic # 7 Polarization: -96.67 SS G_CDS: -1.86 Total: -98.53 kcal Atomic # 8 Polarization: -72.07 SS G_CDS: -4.26 Total: -76.33 kcal Atomic # 9 Polarization: -2.80 SS G_CDS: 0.76 Total: -2.03 kcal Total: -114.20 -2.89 -117.09 kcal The number of atoms in the molecule is 40 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. REAL300019817274.mol2 41 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 220.857 kcal (2) G-P(sol) polarization free energy of solvation -114.201 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 106.656 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.892 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.093 kcal (6) G-S(sol) free energy of system = (1) + (5) 103.764 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.91 seconds