Wall clock time and date at job start Wed Jan 15 2020 09:48:10 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.36670 * 125.81902 * 90.28400 * 4 3 2 6 6 C 1.46955 * 127.22321 * 359.97438 * 5 4 3 7 7 O 1.22372 * 120.00534 * 179.97438 * 6 5 4 8 8 O 1.22374 * 119.99922 * 0.02562 * 6 5 4 9 9 C 1.47139 * 105.55735 * 179.97438 * 5 4 3 10 10 C 1.34106 * 105.93454 * 359.97438 * 9 5 4 11 11 O 1.33540 * 125.82155 * 269.97857 * 4 3 2 12 12 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 13 13 C 1.50695 * 109.46944 * 66.04457 * 12 2 1 14 14 C 1.38211 * 120.00463 * 270.27282 * 13 12 2 15 15 C 1.38253 * 120.00479 * 180.02562 * 14 13 12 16 16 C 1.38222 * 119.99520 * 359.97295 * 15 14 13 17 17 C 1.38250 * 120.00414 * 359.97438 * 16 15 14 18 Xx 1.80997 * 120.00205 * 179.97438 * 17 16 15 19 18 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 20 19 F 1.61001 * 89.99860 * 314.99951 * 18 17 16 21 20 F 1.61002 * 90.00359 * 135.00229 * 18 17 16 22 21 F 1.60994 * 90.00195 * 44.99978 * 18 17 16 23 22 F 1.61004 * 89.99985 * 225.00284 * 18 17 16 24 23 C 1.38213 * 119.99638 * 359.81510 * 17 16 15 25 24 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 26 25 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 28 27 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 29 28 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 30 29 H 1.08000 * 127.02992 * 179.97438 * 9 5 4 31 30 H 1.08000 * 125.40703 * 179.97438 * 10 9 5 32 31 H 1.09002 * 109.46783 * 186.04686 * 12 2 1 33 32 H 1.09005 * 109.46676 * 306.04728 * 12 2 1 34 33 H 1.08005 * 119.99440 * 359.97438 * 14 13 12 35 34 H 1.07997 * 120.00444 * 179.97438 * 15 14 13 36 35 H 1.08001 * 119.99552 * 179.97438 * 16 15 14 37 36 H 1.08010 * 119.99989 * 179.97438 * 24 17 16 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 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 0.5037 2.7732 -1.5359 6 6 -0.5906 3.0467 -0.5939 7 8 -1.5501 3.7182 -0.9488 8 8 -0.5420 2.6037 0.5458 9 6 0.6092 3.2237 -2.9326 10 6 1.7715 2.7357 -3.3901 11 8 2.3750 2.0433 -2.4113 12 6 1.9955 -0.7660 1.1376 13 6 1.6370 -2.2204 0.9729 14 6 0.4487 -2.7021 1.4889 15 6 0.1200 -4.0365 1.3382 16 6 0.9795 -4.8888 0.6709 17 6 2.1676 -4.4068 0.1537 18 9 4.2939 -6.5156 -1.4979 19 9 3.0969 -6.6258 0.4369 20 9 3.4900 -4.4203 -1.8760 21 9 2.0482 -6.1476 -1.5266 22 9 4.5387 -4.8986 0.0876 23 6 2.4941 -3.0719 0.3006 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.5611 1.9274 0.8310 28 1 3.0797 1.3444 0.1083 29 1 -0.1037 3.8246 -3.4778 30 1 2.1614 2.8794 -4.3870 31 1 3.0798 -0.6611 1.1756 32 1 1.5611 -0.3872 2.0628 33 1 -0.2226 -2.0361 2.0107 34 1 -0.8083 -4.4129 1.7419 35 1 0.7230 -5.9313 0.5535 36 1 3.4225 -2.6954 -0.1031 RHF calculation, no. of doubly occupied orbitals= 64 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. 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 REAL300010613777.mol2 37 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 09:48:10 Heat of formation + Delta-G solvation = 262.563216 kcal Electronic energy + Delta-G solvation = -31807.820008 eV Core-core repulsion = 26267.612085 eV Total energy + Delta-G solvation = -5540.207923 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 41.53 seconds Orbital eigenvalues (eV) -44.32167 -44.17711 -44.12998 -44.03446 -43.46154 -43.27628 -41.27562 -39.33656 -38.26308 -34.79725 -33.73882 -33.25444 -32.43764 -31.14314 -28.49838 -27.56342 -24.46359 -23.85183 -23.51416 -22.04636 -21.58791 -19.77946 -18.17095 -17.90734 -17.48612 -17.16149 -16.54594 -16.31816 -15.83988 -15.78163 -15.55547 -15.31800 -15.20060 -15.14440 -15.06074 -14.91280 -14.71311 -14.44485 -14.20065 -14.10715 -14.08656 -13.97256 -13.95255 -13.84128 -13.61691 -13.55981 -13.55800 -13.52341 -13.30645 -12.93960 -12.54727 -12.35832 -12.24546 -12.22054 -11.86780 -11.34580 -10.69986 -10.60498 -10.52680 -10.29665 -10.10929 -9.78989 -9.52523 -9.19922 -5.19571 -4.74062 -3.05971 -0.64119 -0.41301 0.70556 1.39412 1.91858 2.07390 2.75856 2.97493 3.11015 3.49947 3.56022 3.65897 3.67228 3.78467 3.88806 4.08904 4.19134 4.25980 4.27924 4.42251 4.53651 4.61309 4.67443 4.69377 4.78207 4.84308 4.91030 4.94791 4.99875 5.13440 5.25592 5.30533 5.56217 5.80883 5.99225 6.27528 7.99822 8.42954 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.016608 B = 0.003290 C = 0.002987 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1685.536063 B = 8509.643316 C = 9370.798504 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.034 3.966 2 N -0.536 5.536 3 C 0.143 3.857 4 C 0.033 3.967 5 C -0.273 4.273 6 C 0.535 3.465 7 O -0.743 6.743 8 O -0.696 6.696 9 C -0.220 4.220 10 C -0.027 4.027 11 O -0.178 6.178 12 C 0.085 3.915 13 C -0.013 4.013 14 C -0.086 4.086 15 C -0.029 4.029 16 C -0.109 4.109 17 C 0.325 3.675 18 F -0.223 7.223 19 F -0.154 7.154 20 F -0.163 7.163 21 F -0.163 7.163 22 F -0.160 7.160 23 C -0.100 4.100 24 H 0.021 0.979 25 H 0.087 0.913 26 H 0.043 0.957 27 H 0.072 0.928 28 H 0.118 0.882 29 H 0.143 0.857 30 H 0.254 0.746 31 H 0.118 0.882 32 H 0.088 0.912 33 H 0.190 0.810 34 H 0.227 0.773 35 H 0.190 0.810 36 H 0.172 0.828 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.873 -14.089 6.661 16.328 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 -0.114 4.114 2 N -0.260 5.260 3 C 0.016 3.984 4 C -0.019 4.019 5 C -0.278 4.278 6 C 0.374 3.626 7 O -0.662 6.662 8 O -0.613 6.613 9 C -0.240 4.240 10 C -0.093 4.093 11 O -0.075 6.075 12 C -0.041 4.041 13 C -0.014 4.014 14 C -0.104 4.104 15 C -0.045 4.045 16 C -0.126 4.126 17 C 0.321 3.679 18 F -0.223 7.223 19 F -0.153 7.153 20 F -0.162 7.162 21 F -0.162 7.162 22 F -0.159 7.159 23 C -0.118 4.118 24 H 0.041 0.959 25 H 0.105 0.895 26 H 0.061 0.939 27 H 0.090 0.910 28 H 0.136 0.864 29 H 0.160 0.840 30 H 0.269 0.731 31 H 0.136 0.864 32 H 0.106 0.894 33 H 0.207 0.793 34 H 0.244 0.756 35 H 0.207 0.793 36 H 0.189 0.811 Dipole moment (debyes) X Y Z Total from point charges 4.992 -14.341 6.500 16.517 hybrid contribution 0.414 0.096 -0.805 0.911 sum 5.407 -14.244 5.695 16.265 Atomic orbital electron populations 1.22458 0.86756 1.00998 1.01192 1.62016 1.08829 1.12279 1.42918 1.20531 1.01464 0.88126 0.88303 1.22825 0.90454 0.99833 0.88786 1.23667 1.00292 1.05811 0.98011 1.16357 0.82963 0.78431 0.84812 1.90680 1.40619 1.51235 1.83707 1.90566 1.84628 1.62036 1.24102 1.23069 1.00261 1.05989 0.94653 1.24510 0.93346 0.97217 0.94235 1.83619 1.45226 1.59345 1.19262 1.21333 1.03251 0.86415 0.93098 1.19936 0.92529 0.94094 0.94816 1.22281 0.94916 0.97066 0.96102 1.22013 0.98332 0.90078 0.94122 1.22255 0.87313 1.06221 0.96831 1.27770 0.74504 0.72448 0.93195 2.00000 1.70942 1.52934 1.98431 1.99918 1.67847 1.65354 1.82188 1.99922 1.90885 1.31678 1.93722 1.99918 1.41018 1.76535 1.98703 1.99920 1.72397 1.46350 1.97239 1.21663 1.04460 0.86294 0.99416 0.95948 0.89497 0.93878 0.91006 0.86414 0.83954 0.73071 0.86434 0.89392 0.79287 0.75622 0.79347 0.81080 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 908. 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 0.03 1.12 7.70 127.69 0.98 2.10 16 2 N -0.54 -14.86 4.74 -931.63 -4.42 -19.28 16 3 C 0.14 4.71 5.15 85.56 0.44 5.15 16 4 C 0.03 1.35 6.25 25.32 0.16 1.51 16 5 C -0.27 -14.06 5.38 -19.02 -0.10 -14.16 16 6 C 0.53 33.85 7.15 70.11 0.50 34.35 16 7 O -0.74 -53.40 17.88 17.53 0.31 -53.08 16 8 O -0.70 -43.11 12.73 17.53 0.22 -42.88 16 9 C -0.22 -9.63 11.01 23.67 0.26 -9.37 16 10 C -0.03 -0.91 12.02 66.88 0.80 -0.11 16 11 O -0.18 -6.53 10.52 5.32 0.06 -6.47 16 12 C 0.09 1.38 5.12 85.55 0.44 1.82 16 13 C -0.01 -0.17 4.90 -19.87 -0.10 -0.26 16 14 C -0.09 -0.58 7.89 22.27 0.18 -0.40 16 15 C -0.03 -0.08 10.05 22.27 0.22 0.14 16 16 C -0.11 -1.10 8.62 22.27 0.19 -0.91 16 17 C 0.33 6.16 4.82 22.27 0.11 6.26 16 18 F -0.22 -9.35 16.66 44.97 0.75 -8.60 16 19 F -0.15 -4.72 15.32 44.97 0.69 -4.03 16 20 F -0.16 -5.80 15.30 44.97 0.69 -5.11 16 21 F -0.16 -5.30 15.31 44.97 0.69 -4.61 16 22 F -0.16 -5.27 15.32 44.97 0.69 -4.58 16 23 C -0.10 -1.66 8.28 22.27 0.18 -1.48 16 24 H 0.02 0.96 5.75 -2.39 -0.01 0.95 16 25 H 0.09 2.08 5.87 -2.38 -0.01 2.07 16 26 H 0.04 1.63 6.34 -2.39 -0.02 1.62 16 27 H 0.07 2.77 6.45 -2.38 -0.02 2.76 16 28 H 0.12 2.92 7.93 -2.39 -0.02 2.90 16 29 H 0.14 6.11 8.06 -2.91 -0.02 6.09 16 30 H 0.25 5.19 8.06 -2.91 -0.02 5.16 16 31 H 0.12 1.44 7.88 -2.39 -0.02 1.42 16 32 H 0.09 1.23 8.07 -2.38 -0.02 1.21 16 33 H 0.19 0.64 7.96 -2.91 -0.02 0.62 16 34 H 0.23 -1.39 8.06 -2.91 -0.02 -1.41 16 35 H 0.19 1.53 7.40 -2.91 -0.02 1.50 16 36 H 0.17 3.10 7.40 -2.91 -0.02 3.08 16 Total: -1.00 -99.71 323.34 3.69 -96.02 By element: Atomic # 1 Polarization: 28.23 SS G_CDS: -0.25 Total: 27.98 kcal Atomic # 6 Polarization: 20.39 SS G_CDS: 4.27 Total: 24.66 kcal Atomic # 7 Polarization: -14.86 SS G_CDS: -4.42 Total: -19.28 kcal Atomic # 8 Polarization: -103.03 SS G_CDS: 0.59 Total: -102.44 kcal Atomic # 9 Polarization: -30.44 SS G_CDS: 3.50 Total: -26.94 kcal Total: -99.71 3.69 -96.02 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. REAL300010613777.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 358.578 kcal (2) G-P(sol) polarization free energy of solvation -99.710 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.869 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.695 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.015 kcal (6) G-S(sol) free energy of system = (1) + (5) 262.563 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 41.53 seconds