Wall clock time and date at job start Tue Jan 14 2020 13:53:57 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 1.21920 * 1 3 3 O 1.21925 * 119.99703 * 2 1 4 4 C 1.50699 * 120.00555 * 179.71995 * 2 1 3 5 5 N 1.46495 * 109.46766 * 359.97438 * 4 2 1 6 6 C 1.34965 * 126.38862 * 270.30748 * 5 4 2 7 7 N 1.30559 * 108.85497 * 179.97438 * 6 5 4 8 8 C 1.34368 * 109.31618 * 0.02562 * 7 6 5 9 9 N 1.40531 * 126.04407 * 180.02562 * 8 7 6 10 10 C 1.34777 * 120.00089 * 179.97438 * 9 8 7 11 11 O 1.21602 * 119.99968 * 359.97438 * 10 9 8 12 12 N 1.34771 * 120.00233 * 180.02562 * 10 9 8 13 13 C 1.39934 * 120.00355 * 175.36262 * 12 10 9 14 14 C 1.38858 * 120.06771 * 35.33580 * 13 12 10 15 15 C 1.38128 * 119.93019 * 180.02562 * 14 13 12 16 16 C 1.38259 * 120.06987 * 0.02762 * 15 14 13 17 17 C 1.38304 * 120.14372 * 359.96946 * 16 15 14 18 Xx 1.80999 * 119.96728 * 180.02562 * 17 16 15 19 18 F 8.83833 * 119.60242 * 240.16554 * 9 1 2 20 19 F 1.60999 * 90.00072 * 315.00435 * 18 17 16 21 20 F 1.60999 * 89.99928 * 135.00435 * 18 17 16 22 21 F 1.60994 * 90.00144 * 45.00415 * 18 17 16 23 22 F 1.61000 * 90.00154 * 225.00365 * 18 17 16 24 23 C 1.38098 * 120.06743 * 359.73110 * 17 16 15 25 24 C 1.35202 * 107.90729 * 359.76561 * 8 7 6 26 25 H 1.09003 * 109.46702 * 119.99802 * 4 2 1 27 26 H 1.09004 * 109.47192 * 239.99845 * 4 2 1 28 27 H 1.08001 * 125.56935 * 359.94667 * 6 5 4 29 28 H 0.97003 * 120.00525 * 359.97438 * 9 8 7 30 29 H 0.97000 * 120.00331 * 355.36025 * 12 10 9 31 30 H 1.08001 * 120.03094 * 359.97438 * 14 13 12 32 31 H 1.07997 * 119.96621 * 179.97438 * 15 14 13 33 32 H 1.08001 * 119.93347 * 179.97438 * 16 15 14 34 33 H 1.07997 * 120.03333 * 179.97438 * 24 17 16 35 34 H 1.07995 * 126.65428 * 179.97438 * 25 8 7 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 1.9728 -1.3050 0.0064 5 7 1.0209 -2.4185 0.0124 6 6 0.4966 -3.0178 1.1022 7 7 -0.3113 -3.9670 0.7140 8 6 -0.3334 -4.0105 -0.6288 9 7 -1.0859 -4.8995 -1.4151 10 6 -1.0160 -4.8348 -2.7595 11 8 -0.3022 -4.0069 -3.2921 12 7 -1.7381 -5.6870 -3.5136 13 6 -1.7414 -5.5578 -4.9070 14 6 -0.5911 -5.1526 -5.5709 15 6 -0.5977 -5.0255 -6.9463 16 6 -1.7482 -5.3007 -7.6619 17 6 -2.8956 -5.7046 -7.0037 18 9 -5.7345 -6.3873 -8.7835 19 9 -4.1778 -4.7245 -8.8102 20 9 -4.6200 -7.4041 -7.0804 21 9 -3.5301 -6.8977 -9.0142 22 9 -5.2679 -5.2309 -6.8765 23 6 -2.8937 -5.8395 -5.6293 24 6 0.4920 -3.0439 -1.0896 25 1 2.5994 -1.3670 -0.8834 26 1 2.5995 -1.3583 0.8966 27 1 0.7108 -2.7552 2.1277 28 1 -1.6557 -5.5597 -0.9903 29 1 -2.2555 -6.3900 -3.0906 30 1 0.3075 -4.9362 -5.0122 31 1 0.2965 -4.7099 -7.4631 32 1 -1.7511 -5.2002 -8.7372 33 1 -3.7901 -6.1545 -5.1159 34 1 0.7000 -2.8128 -2.1238 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). 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493724.mol2 35 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 13:53:57 Heat of formation + Delta-G solvation = 294.368201 kcal Electronic energy + Delta-G solvation = -32566.536607 eV Core-core repulsion = 26703.203979 eV Total energy + Delta-G solvation = -5863.332628 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 353.081 amu Computer time = 37.69 seconds Orbital eigenvalues (eV) -44.32269 -44.18100 -44.11707 -44.02001 -43.46736 -43.14016 -42.15383 -40.40611 -39.63474 -36.50252 -36.15907 -35.07888 -34.14479 -32.53311 -31.29163 -29.77935 -28.22541 -24.87789 -24.25189 -23.07988 -22.31458 -21.60719 -20.70551 -19.60700 -18.95733 -18.30273 -17.73142 -17.30977 -17.02397 -16.82837 -16.42363 -15.98158 -15.75530 -15.53529 -15.42217 -15.28962 -15.15852 -15.08406 -14.90547 -14.71122 -14.67592 -14.33017 -14.23137 -14.11407 -14.08963 -13.96432 -13.84216 -13.61905 -13.54878 -13.54434 -13.25172 -13.12391 -12.31591 -12.22874 -11.99420 -11.84955 -11.52875 -11.34173 -11.14455 -10.75987 -10.71767 -10.50260 -10.40714 -9.92813 -9.62253 -8.77132 -5.19483 -4.73548 -3.16558 -0.67585 -0.52139 0.89144 1.10793 1.51327 1.98002 2.04367 2.37682 2.62534 2.82667 2.84138 3.17827 3.29625 3.60933 3.66283 3.87403 4.04027 4.05437 4.15371 4.22113 4.37867 4.42257 4.51800 4.69166 4.74683 4.81208 4.95089 5.21430 5.27957 5.55118 5.89414 6.21305 6.50823 7.05405 7.14286 7.84637 8.13280 Molecular weight = 353.08amu Principal moments of inertia in cm(-1) A = 0.018476 B = 0.002288 C = 0.002213 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1515.089752 B =12233.924407 C =12647.183011 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.462 3.538 3 O -0.731 6.731 4 C 0.056 3.944 5 N -0.427 5.427 6 C 0.200 3.800 7 N -0.524 5.524 8 C 0.212 3.788 9 N -0.618 5.618 10 C 0.715 3.285 11 O -0.577 6.577 12 N -0.655 5.655 13 C 0.232 3.768 14 C -0.102 4.102 15 C -0.008 4.008 16 C -0.117 4.117 17 C 0.350 3.650 18 F -0.220 7.220 19 F -0.152 7.152 20 F -0.168 7.168 21 F -0.153 7.153 22 F -0.167 7.167 23 C -0.149 4.149 24 C -0.066 4.066 25 H 0.116 0.884 26 H 0.132 0.868 27 H 0.230 0.770 28 H 0.428 0.572 29 H 0.437 0.563 30 H 0.184 0.816 31 H 0.230 0.770 32 H 0.193 0.807 33 H 0.188 0.812 34 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.315 -20.927 -10.959 23.736 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 -0.634 6.634 2 C 0.300 3.700 3 O -0.649 6.649 4 C -0.068 4.068 5 N -0.109 5.109 6 C -0.083 4.083 7 N -0.248 5.248 8 C -0.009 4.009 9 N -0.267 5.267 10 C 0.415 3.585 11 O -0.454 6.454 12 N -0.304 5.304 13 C 0.134 3.866 14 C -0.122 4.122 15 C -0.026 4.026 16 C -0.135 4.135 17 C 0.344 3.656 18 F -0.220 7.220 19 F -0.150 7.150 20 F -0.167 7.167 21 F -0.152 7.152 22 F -0.165 7.165 23 C -0.170 4.170 24 C -0.202 4.202 25 H 0.134 0.866 26 H 0.150 0.850 27 H 0.246 0.754 28 H 0.267 0.733 29 H 0.278 0.722 30 H 0.201 0.799 31 H 0.246 0.754 32 H 0.210 0.790 33 H 0.205 0.795 34 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 2.419 -20.227 -10.775 23.045 hybrid contribution -1.713 -0.256 -0.570 1.824 sum 0.706 -20.483 -11.345 23.426 Atomic orbital electron populations 1.90676 1.19666 1.91105 1.61974 1.19331 0.86577 0.88245 0.75832 1.90668 1.74352 1.36145 1.63770 1.22834 0.91742 0.85433 1.06819 1.45169 1.33631 1.25008 1.07043 1.25140 0.95650 0.92543 0.94941 1.69798 1.22386 1.23304 1.09347 1.16991 0.99500 0.95954 0.88431 1.41096 1.46482 1.36108 1.03028 1.15460 0.80932 0.81240 0.80861 1.90869 1.43560 1.39399 1.71548 1.42121 1.51297 1.34092 1.02888 1.16829 0.88392 0.98982 0.82385 1.22302 0.98669 0.95781 0.95400 1.21858 0.94470 0.94331 0.91923 1.22255 0.84417 1.00619 1.06235 1.27105 0.52144 1.07016 0.79341 2.00000 1.77158 1.95444 1.49420 1.99921 1.70340 1.79261 1.65513 1.99919 1.95353 1.85602 1.35796 1.99917 1.55806 1.99360 1.60131 1.99920 1.87259 1.99519 1.29819 1.21181 1.00408 1.06512 0.88864 1.22910 1.04549 0.99057 0.93679 0.86571 0.85040 0.75358 0.73336 0.72164 0.79942 0.75381 0.79045 0.79548 0.79554 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 785. 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 -0.72 -48.69 17.33 19.06 0.33 -48.36 16 2 C 0.46 27.80 8.12 71.24 0.58 28.37 16 3 O -0.73 -49.18 18.00 19.04 0.34 -48.84 16 4 C 0.06 2.36 6.71 85.63 0.57 2.93 16 5 N -0.43 -16.89 2.25 -532.31 -1.20 -18.09 16 6 C 0.20 7.13 12.55 180.27 2.26 9.40 16 7 N -0.52 -18.23 11.26 -196.96 -2.22 -20.44 16 8 C 0.21 6.99 8.01 131.02 1.05 8.04 16 9 N -0.62 -13.29 5.47 -322.74 -1.76 -15.06 16 10 C 0.71 13.53 8.38 179.06 1.50 15.03 16 11 O -0.58 -14.63 10.94 -4.04 -0.04 -14.68 16 12 N -0.65 -5.98 5.34 -317.17 -1.69 -7.68 16 13 C 0.23 2.12 6.29 38.15 0.24 2.36 16 14 C -0.10 -0.72 8.69 22.39 0.19 -0.52 16 15 C -0.01 -0.02 10.04 22.25 0.22 0.21 16 16 C -0.12 -0.86 8.62 22.29 0.19 -0.67 16 17 C 0.35 5.22 4.82 22.25 0.11 5.33 16 18 F -0.22 -8.52 16.66 44.97 0.75 -7.77 16 19 F -0.15 -4.42 15.31 44.97 0.69 -3.73 16 20 F -0.17 -4.80 15.29 44.97 0.69 -4.11 16 21 F -0.15 -4.20 15.30 44.97 0.69 -3.51 16 22 F -0.17 -5.14 15.32 44.97 0.69 -4.46 16 23 C -0.15 -1.64 8.54 22.39 0.19 -1.45 16 24 C -0.07 -2.48 10.43 83.14 0.87 -1.61 16 25 H 0.12 4.29 8.14 -2.39 -0.02 4.27 16 26 H 0.13 4.50 8.14 -2.39 -0.02 4.48 16 27 H 0.23 6.46 8.06 -2.91 -0.02 6.43 16 28 H 0.43 6.06 8.84 -92.71 -0.82 5.24 16 29 H 0.44 0.85 8.84 -92.71 -0.82 0.03 16 30 H 0.18 1.60 6.24 -2.91 -0.02 1.58 16 31 H 0.23 -1.45 8.06 -2.91 -0.02 -1.47 16 32 H 0.19 1.01 7.39 -2.91 -0.02 0.99 16 33 H 0.19 1.87 7.39 -2.91 -0.02 1.85 16 34 H 0.19 7.05 5.86 -2.91 -0.02 7.03 16 Total: -1.00 -102.32 326.64 3.44 -98.88 By element: Atomic # 1 Polarization: 32.24 SS G_CDS: -1.80 Total: 30.44 kcal Atomic # 6 Polarization: 59.43 SS G_CDS: 7.98 Total: 67.41 kcal Atomic # 7 Polarization: -54.40 SS G_CDS: -6.87 Total: -61.27 kcal Atomic # 8 Polarization: -112.51 SS G_CDS: 0.63 Total: -111.88 kcal Atomic # 9 Polarization: -27.08 SS G_CDS: 3.50 Total: -23.58 kcal Total: -102.32 3.44 -98.88 kcal The number of atoms in the molecule is 34 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. REAL300013493724.mol2 35 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 393.250 kcal (2) G-P(sol) polarization free energy of solvation -102.318 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 290.932 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.436 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.882 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.368 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.69 seconds