Wall clock time and date at job start Tue Jan 14 2020 12:26:12 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 1.53005 * 1 3 3 C 1.53004 * 109.47034 * 2 1 4 4 C 1.53002 * 109.46738 * 174.99972 * 3 2 1 5 5 N 1.46503 * 109.46797 * 185.00108 * 4 3 2 6 6 C 1.34775 * 119.99964 * 180.02562 * 5 4 3 7 7 O 1.21593 * 120.00058 * 0.02562 * 6 5 4 8 8 N 1.34776 * 120.00028 * 180.02562 * 6 5 4 9 9 C 1.39944 * 119.99744 * 175.37742 * 8 6 5 10 10 C 1.38875 * 120.06648 * 215.35825 * 9 8 6 11 11 C 1.38106 * 119.93179 * 179.97438 * 10 9 8 12 12 C 1.38287 * 120.06663 * 0.02562 * 11 10 9 13 Xx 1.81004 * 119.92741 * 180.02562 * 12 11 10 14 13 F 9.67582 * 161.76998 * 336.67247 * 5 1 2 15 14 F 1.60998 * 90.00064 * 134.99756 * 13 12 11 16 15 F 1.61004 * 89.99922 * 314.99482 * 13 12 11 17 16 F 1.61000 * 89.99850 * 224.99530 * 13 12 11 18 17 F 1.61000 * 90.00150 * 44.99530 * 13 12 11 19 18 C 1.38275 * 120.14489 * 359.97333 * 12 11 10 20 19 C 1.38118 * 120.06670 * 359.79403 * 19 12 11 21 20 C 1.50695 * 109.47205 * 295.00119 * 3 2 1 22 21 O 1.21925 * 120.00032 * 0.02562 * 21 3 2 23 22 O 1.21926 * 119.99758 * 179.97438 * 21 3 2 24 23 H 1.08993 * 109.47156 * 59.99724 * 1 2 3 25 24 H 1.08995 * 109.46972 * 180.02562 * 1 2 3 26 25 H 1.09004 * 109.46471 * 299.99811 * 1 2 3 27 26 H 1.08993 * 109.47156 * 120.00276 * 2 1 3 28 27 H 1.08996 * 109.46622 * 240.00462 * 2 1 3 29 28 H 1.09005 * 109.46879 * 55.00453 * 3 2 1 30 29 H 1.08998 * 109.47612 * 305.00120 * 4 3 2 31 30 H 1.09006 * 109.46802 * 65.00636 * 4 3 2 32 31 H 0.97000 * 120.00175 * 0.02562 * 5 4 3 33 32 H 0.96999 * 120.00147 * 355.37139 * 8 6 5 34 33 H 1.07999 * 120.02968 * 359.94971 * 10 9 8 35 34 H 1.07999 * 119.96637 * 179.97438 * 11 10 9 36 35 H 1.07997 * 119.96603 * 180.02562 * 19 12 11 37 36 H 1.07994 * 120.03501 * 180.02562 * 20 19 12 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 2.0400 1.4425 0.0000 4 6 3.5649 1.4443 0.1257 5 7 4.0433 2.8238 0.2458 6 6 5.3625 3.0712 0.3685 7 8 6.1555 2.1496 0.3790 8 7 5.8026 4.3403 0.4795 9 6 7.1607 4.5927 0.7038 10 6 7.5471 5.6597 1.5043 11 6 8.8881 5.9060 1.7243 12 6 9.8457 5.0917 1.1478 13 9 13.1641 5.7080 1.7001 14 9 11.8499 3.8483 1.7004 15 9 11.3544 6.9868 1.1777 16 9 11.9017 5.2038 -0.1283 17 9 11.3026 5.6313 3.0065 18 6 9.4643 4.0285 0.3502 19 6 8.1246 3.7741 0.1303 20 6 1.6414 2.1163 -1.2876 21 8 1.0076 1.5000 -2.1273 22 8 1.9518 3.2780 -1.4893 23 1 -0.3633 0.5138 -0.8899 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3632 0.5138 0.8901 26 1 1.8934 -0.5138 0.8899 27 1 1.8933 -0.5138 -0.8900 28 1 1.6054 1.9815 0.8419 29 1 3.8572 0.8800 1.0113 30 1 4.0030 0.9836 -0.7598 31 1 3.4107 3.5590 0.2371 32 1 5.1780 5.0786 0.4038 33 1 6.7996 6.2964 1.9541 34 1 9.1892 6.7358 2.3464 35 1 10.2145 3.3942 -0.0983 36 1 7.8273 2.9434 -0.4924 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477295.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:26:12 Heat of formation + Delta-G solvation = 202.242459 kcal Electronic energy + Delta-G solvation = -30016.362401 eV Core-core repulsion = 24509.027525 eV Total energy + Delta-G solvation = -5507.334876 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 11.31 seconds Orbital eigenvalues (eV) -44.29081 -44.17579 -44.06757 -44.00150 -43.47897 -42.12896 -40.53804 -39.78021 -36.58907 -36.01720 -35.24530 -34.06827 -32.86544 -31.08414 -29.44528 -25.24966 -24.57495 -23.49244 -23.14143 -21.95022 -20.06123 -19.46268 -18.97256 -17.36274 -16.96271 -16.87409 -16.51320 -16.22578 -15.76556 -15.68235 -15.52805 -15.21673 -15.18466 -15.04089 -14.93888 -14.67471 -14.34102 -14.27704 -14.21785 -14.10186 -14.07073 -14.00640 -13.80740 -13.76881 -13.68527 -13.57441 -13.52177 -12.98593 -12.98013 -12.19343 -12.05683 -11.96228 -11.88665 -11.80083 -11.71279 -11.41187 -11.35656 -10.74138 -10.28073 -10.13088 -10.00488 -9.70248 -9.26687 -5.17050 -4.72559 -3.07674 -0.74152 -0.39680 1.32110 1.69561 2.12944 2.76691 2.97138 3.07471 3.15769 3.40873 3.47791 3.94649 4.05353 4.10979 4.19132 4.21936 4.45222 4.51007 4.51965 4.54122 4.64327 4.79457 4.82033 4.86398 5.01022 5.08126 5.16873 5.28495 5.38829 5.49658 5.66483 5.75170 6.82324 7.28770 8.19871 8.49744 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.031754 B = 0.002351 C = 0.002316 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 881.562581 B =11909.096845 C =12089.476134 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.090 4.090 3 C -0.159 4.159 4 C 0.168 3.832 5 N -0.713 5.713 6 C 0.701 3.299 7 O -0.607 6.607 8 N -0.665 5.665 9 C 0.196 3.804 10 C -0.063 4.063 11 C -0.076 4.076 12 C 0.313 3.687 13 F -0.218 7.218 14 F -0.167 7.167 15 F -0.155 7.155 16 F -0.164 7.164 17 F -0.158 7.158 18 C -0.086 4.086 19 C -0.077 4.077 20 C 0.476 3.524 21 O -0.727 6.727 22 O -0.727 6.727 23 H 0.038 0.962 24 H 0.065 0.935 25 H 0.056 0.944 26 H 0.086 0.914 27 H 0.041 0.959 28 H 0.090 0.910 29 H 0.089 0.911 30 H 0.037 0.963 31 H 0.414 0.586 32 H 0.436 0.564 33 H 0.228 0.772 34 H 0.205 0.795 35 H 0.183 0.817 36 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.821 6.544 11.026 15.019 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 -0.206 4.206 2 C -0.128 4.128 3 C -0.179 4.179 4 C 0.044 3.956 5 N -0.367 5.367 6 C 0.401 3.599 7 O -0.487 6.487 8 N -0.313 5.313 9 C 0.097 3.903 10 C -0.083 4.083 11 C -0.093 4.093 12 C 0.307 3.693 13 F -0.218 7.218 14 F -0.165 7.165 15 F -0.154 7.154 16 F -0.163 7.163 17 F -0.157 7.157 18 C -0.104 4.104 19 C -0.097 4.097 20 C 0.315 3.685 21 O -0.645 6.645 22 O -0.645 6.645 23 H 0.057 0.943 24 H 0.084 0.916 25 H 0.075 0.925 26 H 0.105 0.895 27 H 0.060 0.940 28 H 0.108 0.892 29 H 0.107 0.893 30 H 0.056 0.944 31 H 0.252 0.748 32 H 0.277 0.723 33 H 0.244 0.756 34 H 0.222 0.778 35 H 0.200 0.800 36 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 8.185 5.826 10.658 14.647 hybrid contribution 0.897 0.593 -0.183 1.091 sum 9.082 6.420 10.475 15.278 Atomic orbital electron populations 1.21772 0.95803 1.01630 1.01435 1.21127 0.96632 0.93872 1.01212 1.22320 0.95404 0.99259 1.00957 1.20914 0.92093 0.81631 1.01010 1.45182 1.05534 1.10670 1.75296 1.16000 0.83013 0.83090 0.77802 1.90898 1.54670 1.43987 1.59146 1.42429 1.06832 1.07785 1.74279 1.18086 0.83694 0.95169 0.93307 1.21425 0.90600 0.99152 0.97100 1.21845 0.86207 1.01176 1.00122 1.27677 0.32396 1.01514 1.07665 2.00000 1.99920 1.72133 1.49750 1.99920 1.94779 1.47361 1.74474 1.99919 1.92999 1.56608 1.65899 1.99919 1.96089 1.92073 1.28238 1.99919 1.90808 1.86563 1.38374 1.21639 0.96258 0.95555 0.96912 1.21498 0.85329 1.02048 1.00814 1.19019 0.78077 0.85000 0.86360 1.90578 1.51036 1.71241 1.51635 1.90505 1.66374 1.23503 1.84128 0.94263 0.91610 0.92473 0.89506 0.94040 0.89213 0.89312 0.94425 0.74810 0.72347 0.75560 0.77839 0.79978 0.80550 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 233. 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 -0.15 -5.32 9.65 71.98 0.69 -4.63 16 2 C -0.09 -3.24 5.05 30.60 0.15 -3.08 16 3 C -0.16 -6.31 2.36 -11.54 -0.03 -6.34 16 4 C 0.17 5.81 5.05 86.38 0.44 6.24 16 5 N -0.71 -21.64 5.07 -478.52 -2.43 -24.06 16 6 C 0.70 18.16 8.41 179.06 1.51 19.66 16 7 O -0.61 -18.78 13.78 -4.01 -0.06 -18.83 16 8 N -0.66 -10.00 5.34 -317.17 -1.69 -11.69 16 9 C 0.20 2.34 6.30 38.15 0.24 2.58 16 10 C -0.06 -0.28 9.97 22.39 0.22 -0.06 16 11 C -0.08 -0.68 8.61 22.25 0.19 -0.48 16 12 C 0.31 5.48 4.82 22.29 0.11 5.59 16 13 F -0.22 -8.69 16.66 44.97 0.75 -7.94 16 14 F -0.17 -5.38 15.30 44.97 0.69 -4.69 16 15 F -0.16 -4.52 15.30 44.97 0.69 -3.83 16 16 F -0.16 -5.22 15.31 44.97 0.69 -4.53 16 17 F -0.16 -4.66 15.30 44.97 0.69 -3.97 16 18 C -0.09 -1.35 8.61 22.25 0.19 -1.16 16 19 C -0.08 -1.20 8.69 22.39 0.19 -1.00 16 20 C 0.48 26.58 7.10 71.23 0.51 27.09 16 21 O -0.73 -46.44 14.86 19.04 0.28 -46.15 16 22 O -0.73 -42.93 16.06 19.04 0.31 -42.63 16 23 H 0.04 1.77 5.94 -2.39 -0.01 1.75 16 24 H 0.06 1.96 8.14 -2.39 -0.02 1.94 16 25 H 0.06 1.76 8.14 -2.38 -0.02 1.75 16 26 H 0.09 2.36 8.14 -2.39 -0.02 2.35 16 27 H 0.04 1.65 7.95 -2.39 -0.02 1.63 16 28 H 0.09 3.22 8.14 -2.38 -0.02 3.20 16 29 H 0.09 2.57 8.14 -2.39 -0.02 2.55 16 30 H 0.04 1.48 8.14 -2.38 -0.02 1.46 16 31 H 0.41 12.66 7.08 -92.71 -0.66 12.01 16 32 H 0.44 4.03 8.84 -92.71 -0.82 3.21 16 33 H 0.23 -1.07 8.06 -2.91 -0.02 -1.09 16 34 H 0.20 1.14 7.39 -2.91 -0.02 1.12 16 35 H 0.18 2.86 7.39 -2.91 -0.02 2.84 16 36 H 0.18 3.45 6.23 -2.91 -0.02 3.44 16 Total: -1.00 -88.40 325.37 2.62 -85.78 By element: Atomic # 1 Polarization: 39.86 SS G_CDS: -1.71 Total: 38.15 kcal Atomic # 6 Polarization: 39.99 SS G_CDS: 4.42 Total: 44.41 kcal Atomic # 7 Polarization: -31.63 SS G_CDS: -4.12 Total: -35.75 kcal Atomic # 8 Polarization: -108.15 SS G_CDS: 0.53 Total: -107.61 kcal Atomic # 9 Polarization: -28.47 SS G_CDS: 3.50 Total: -24.97 kcal Total: -88.40 2.62 -85.78 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. REAL300013477295.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 288.022 kcal (2) G-P(sol) polarization free energy of solvation -88.403 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.619 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.623 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -85.780 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.242 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.31 seconds