Wall clock time and date at job start Mon Jan 13 2020 21:45:27 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 1.21925 * 1 3 3 O 1.21925 * 119.99178 * 2 1 4 4 C 1.50695 * 120.00631 * 179.97438 * 2 1 3 5 5 H 1.08996 * 110.81884 * 121.88820 * 4 2 1 6 6 C 1.54891 * 110.75505 * 358.54551 * 4 2 1 7 7 C 1.54267 * 104.19663 * 203.74270 * 6 4 2 8 8 C 1.53868 * 106.59931 * 23.61497 * 7 6 4 9 9 H 1.09003 * 110.03121 * 240.66505 * 8 7 6 10 10 C 1.50696 * 110.03355 * 119.28093 * 8 7 6 11 11 O 1.21283 * 120.00272 * 241.45441 * 10 8 7 12 12 N 1.34780 * 119.99850 * 61.45711 * 10 8 7 13 13 C 1.39671 * 120.00119 * 184.54820 * 12 10 8 14 14 C 1.37841 * 119.65103 * 144.87812 * 13 12 10 15 15 C 1.40280 * 119.56767 * 180.02562 * 14 13 12 16 16 C 1.40771 * 120.97451 * 179.97438 * 15 14 13 17 17 C 1.35720 * 119.99795 * 180.02562 * 16 15 14 18 18 C 1.40460 * 120.84676 * 359.97438 * 17 16 15 19 Xx 1.57002 * 119.72367 * 180.02562 * 18 17 16 20 19 O 1.42003 * 120.00329 * 179.97438 * 19 18 17 21 20 O 1.42007 * 119.99548 * 359.97438 * 19 18 17 22 21 C 1.38442 * 120.56101 * 359.97438 * 18 17 16 23 22 C 1.40171 * 119.50020 * 0.02562 * 22 18 17 24 23 C 1.40754 * 120.99158 * 179.97438 * 23 22 18 25 24 C 1.35868 * 119.90836 * 180.02562 * 24 23 22 26 25 C 1.54271 * 106.59929 * 359.97438 * 8 7 6 27 26 H 1.09004 * 110.48349 * 85.06584 * 6 4 2 28 27 H 1.09004 * 110.60140 * 322.48150 * 6 4 2 29 28 H 1.09002 * 110.02978 * 264.32864 * 7 6 4 30 29 H 1.09004 * 110.07143 * 142.92044 * 7 6 4 31 30 H 0.97003 * 120.00056 * 4.54536 * 12 10 8 32 31 H 1.07996 * 120.21440 * 0.02562 * 14 13 12 33 32 H 1.08006 * 119.99595 * 0.05030 * 16 15 14 34 33 H 1.08007 * 119.57279 * 179.97438 * 17 16 15 35 34 H 0.96701 * 113.99771 * 180.02562 * 20 19 18 36 35 H 0.96697 * 113.99396 * 179.97438 * 21 19 18 37 36 H 1.08002 * 120.24610 * 179.75070 * 22 18 17 38 37 H 1.08002 * 120.04846 * 0.04424 * 24 23 22 39 38 H 1.08000 * 119.55680 * 180.02562 * 25 24 23 40 39 H 1.08999 * 110.48796 * 95.06808 * 26 8 7 41 40 H 1.09003 * 110.48966 * 217.71243 * 26 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 1.2193 0.0000 0.0000 3 8 1.8287 1.0560 0.0000 4 6 1.9729 -1.3050 0.0006 5 1 2.6327 -1.3717 -0.8644 6 6 0.9935 -2.5044 0.0379 7 6 1.8277 -3.6555 0.6370 8 6 2.9591 -3.0018 1.4495 9 1 3.9275 -3.2974 1.0459 10 6 2.8573 -3.4092 2.8968 11 8 2.6806 -2.5682 3.7526 12 7 2.9626 -4.7083 3.2401 13 6 2.7739 -5.0972 4.5682 14 6 2.1737 -6.3066 4.8460 15 6 1.9845 -6.6951 6.1805 16 6 1.3744 -7.9234 6.4979 17 6 1.2007 -8.2794 7.7960 18 6 1.6234 -7.4362 8.8368 19 8 1.8354 -7.0268 11.3860 20 8 0.7912 -9.1187 10.6221 21 6 2.2276 -6.2222 8.5578 22 6 2.4164 -5.8356 7.2238 23 6 3.0267 -4.6081 6.9044 24 6 3.1983 -4.2551 5.6036 25 6 2.7734 -1.4762 1.3153 26 1 0.6620 -2.7576 -0.9692 27 1 0.1379 -2.2813 0.6754 28 1 2.2470 -4.2676 -0.1615 29 1 1.2055 -4.2682 1.2894 30 1 3.1695 -5.3732 2.5648 31 1 1.8512 -6.9507 4.0414 32 1 1.0449 -8.5827 5.7083 33 1 0.7314 -9.2232 8.0317 34 1 1.6620 -7.3816 12.2688 35 1 0.7037 -9.3014 11.5677 36 1 2.5470 -5.5760 9.3621 37 1 3.3584 -3.9479 7.6921 38 1 3.6676 -3.3121 5.3650 39 1 2.2065 -1.0850 2.1601 40 1 3.7407 -0.9792 1.2408 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300009850680.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 21:45:27 Heat of formation + Delta-G solvation = -60.819378 kcal Electronic energy + Delta-G solvation = -26835.015489 eV Core-core repulsion = 22619.667456 eV Total energy + Delta-G solvation = -4215.348032 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.134 amu Computer time = 1.91 seconds Orbital eigenvalues (eV) -42.25222 -41.29761 -39.96643 -38.23332 -37.32243 -35.61714 -34.91797 -33.98689 -33.15797 -32.58842 -31.49694 -30.79146 -29.67414 -29.30612 -24.88504 -24.76118 -23.44086 -22.95813 -22.49694 -20.80453 -19.88174 -19.20263 -18.58022 -17.91638 -17.30849 -17.15383 -16.84979 -16.42164 -16.08292 -15.80734 -15.72448 -15.65452 -15.30239 -15.15756 -15.04473 -14.93393 -14.70094 -14.43119 -14.28306 -13.91321 -13.46781 -13.18217 -13.12837 -12.58867 -12.32183 -12.21747 -11.85977 -11.78871 -11.66111 -11.54579 -11.34963 -11.22670 -11.17772 -10.83564 -10.35383 -10.27823 -10.21612 -9.79753 -9.49093 -9.08598 -6.60149 -2.87164 -1.11230 -0.65202 0.51628 1.20707 1.57300 1.88474 2.63860 2.86131 3.02444 3.09714 3.28033 3.39088 3.41809 3.63052 3.64971 3.71451 3.94083 4.03319 4.16317 4.24765 4.35564 4.44992 4.46277 4.53546 4.55157 4.60558 4.63037 4.70963 4.73901 4.84661 4.86020 4.97175 5.01491 5.09288 5.11252 5.16261 5.21954 5.32405 5.38244 5.55244 5.67070 6.32325 6.39825 6.58199 7.03738 8.03272 8.34056 Molecular weight = 315.13amu Principal moments of inertia in cm(-1) A = 0.026789 B = 0.002504 C = 0.002442 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1044.950600 B =11179.321126 C =11461.403778 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.737 6.737 2 C 0.466 3.534 3 O -0.750 6.750 4 C -0.153 4.153 5 H 0.091 0.909 6 C -0.102 4.102 7 C -0.097 4.097 8 C -0.098 4.098 9 H 0.151 0.849 10 C 0.525 3.475 11 O -0.555 6.555 12 N -0.653 5.653 13 C 0.168 3.832 14 C -0.113 4.113 15 C -0.034 4.034 16 C -0.009 4.009 17 C -0.120 4.120 18 C 0.320 3.680 19 O -0.757 6.757 20 O -0.732 6.732 21 C -0.079 4.079 22 C -0.036 4.036 23 C -0.078 4.078 24 C -0.114 4.114 25 C -0.086 4.086 26 H 0.070 0.930 27 H 0.033 0.967 28 H 0.122 0.878 29 H 0.085 0.915 30 H 0.439 0.561 31 H 0.194 0.806 32 H 0.229 0.771 33 H 0.184 0.816 34 H 0.331 0.669 35 H 0.334 0.666 36 H 0.174 0.826 37 H 0.154 0.846 38 H 0.133 0.867 39 H 0.036 0.964 40 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.606 -27.239 5.844 29.158 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 -0.656 6.656 2 C 0.307 3.693 3 O -0.670 6.670 4 C -0.173 4.173 5 H 0.110 0.890 6 C -0.140 4.140 7 C -0.134 4.134 8 C -0.119 4.119 9 H 0.169 0.831 10 C 0.314 3.686 11 O -0.432 6.432 12 N -0.300 5.300 13 C 0.073 3.927 14 C -0.133 4.133 15 C -0.035 4.035 16 C -0.026 4.026 17 C -0.137 4.137 18 C 0.314 3.686 19 O -0.588 6.588 20 O -0.564 6.564 21 C -0.096 4.096 22 C -0.037 4.037 23 C -0.097 4.097 24 C -0.134 4.134 25 C -0.124 4.124 26 H 0.089 0.911 27 H 0.052 0.948 28 H 0.141 0.859 29 H 0.104 0.896 30 H 0.280 0.720 31 H 0.211 0.789 32 H 0.245 0.755 33 H 0.201 0.799 34 H 0.165 0.835 35 H 0.169 0.831 36 H 0.191 0.809 37 H 0.172 0.828 38 H 0.151 0.849 39 H 0.055 0.945 40 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 8.496 -25.821 4.886 27.618 hybrid contribution -0.300 0.218 2.641 2.667 sum 8.196 -25.604 7.527 27.917 Atomic orbital electron populations 1.90542 1.20269 1.91694 1.63076 1.19439 0.86237 0.88982 0.74647 1.90557 1.74591 1.38070 1.63733 1.22888 0.98661 0.96468 0.99315 0.89049 1.22102 0.97153 0.93684 1.01056 1.22192 0.94767 0.96456 0.99973 1.22018 1.04351 0.94862 0.90638 0.83114 1.21117 0.73822 0.81885 0.91761 1.90728 1.47913 1.51927 1.52625 1.43361 1.69494 1.08966 1.08189 1.18076 0.95552 0.94671 0.84431 1.21242 0.99284 0.96962 0.95848 1.18338 0.97544 0.94383 0.93258 1.21576 0.94706 0.94966 0.91307 1.21413 1.03148 1.03259 0.85928 1.28655 1.07834 0.94193 0.37918 1.93455 1.87781 1.50691 1.26917 1.93443 1.88053 1.51695 1.23209 1.21823 0.97202 0.93699 0.96883 1.17651 1.02775 0.96707 0.86560 1.21026 0.97215 0.94233 0.97196 1.21236 0.99328 1.00600 0.92188 1.21939 0.99337 0.95551 0.95598 0.91143 0.94781 0.85924 0.89630 0.71983 0.78936 0.75491 0.79945 0.83457 0.83145 0.80877 0.82803 0.84949 0.94523 0.91556 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.74 -54.14 16.64 19.04 0.32 -53.82 16 2 C 0.47 31.36 7.36 71.23 0.52 31.88 16 3 O -0.75 -56.16 17.98 19.04 0.34 -55.82 16 4 C -0.15 -7.12 3.37 -10.26 -0.03 -7.16 16 5 H 0.09 3.83 8.14 -2.39 -0.02 3.81 16 6 C -0.10 -3.77 5.89 31.67 0.19 -3.58 16 7 C -0.10 -1.93 6.39 31.32 0.20 -1.73 16 8 C -0.10 -2.20 3.30 -10.82 -0.04 -2.24 16 9 H 0.15 2.00 8.14 -2.39 -0.02 1.98 16 10 C 0.52 11.66 6.77 87.66 0.59 12.25 16 11 O -0.56 -18.32 12.81 -3.04 -0.04 -18.36 16 12 N -0.65 -7.09 5.15 -303.57 -1.56 -8.65 16 13 C 0.17 1.97 6.28 38.24 0.24 2.21 16 14 C -0.11 -0.50 9.69 22.67 0.22 -0.28 16 15 C -0.03 -0.22 5.74 -21.25 -0.12 -0.34 16 16 C -0.01 -0.02 9.73 22.31 0.22 0.20 16 17 C -0.12 -1.12 9.65 22.23 0.21 -0.91 16 18 C 0.32 5.97 9.78 22.86 0.22 6.19 16 19 O -0.76 -27.69 17.19 -127.47 -2.19 -29.88 16 20 O -0.73 -25.02 17.20 -127.47 -2.19 -27.21 16 21 C -0.08 -1.20 9.49 22.79 0.22 -0.99 16 22 C -0.04 -0.42 5.74 -21.29 -0.12 -0.55 16 23 C -0.08 -1.06 9.74 22.33 0.22 -0.84 16 24 C -0.11 -1.88 8.59 22.16 0.19 -1.69 16 25 C -0.09 -3.40 5.57 31.66 0.18 -3.22 16 26 H 0.07 2.40 8.14 -2.38 -0.02 2.38 16 27 H 0.03 1.51 7.46 -2.39 -0.02 1.50 16 28 H 0.12 1.35 8.14 -2.39 -0.02 1.33 16 29 H 0.09 1.36 7.59 -2.39 -0.02 1.34 16 30 H 0.44 0.65 8.82 -92.71 -0.82 -0.16 16 31 H 0.19 -0.87 8.06 -2.91 -0.02 -0.89 16 32 H 0.23 -1.93 8.06 -2.91 -0.02 -1.95 16 33 H 0.18 1.61 7.73 -2.91 -0.02 1.59 16 34 H 0.33 10.62 8.90 -74.06 -0.66 9.96 16 35 H 0.33 10.03 8.90 -74.06 -0.66 9.37 16 36 H 0.17 2.89 7.73 -2.91 -0.02 2.87 16 37 H 0.15 1.69 8.06 -2.91 -0.02 1.66 16 38 H 0.13 2.87 6.18 -2.91 -0.02 2.85 16 39 H 0.04 1.76 6.80 -2.39 -0.02 1.74 16 40 H 0.07 2.55 8.14 -2.39 -0.02 2.53 16 Total: -1.00 -117.98 345.06 -4.64 -122.62 By element: Atomic # 1 Polarization: 44.32 SS G_CDS: -2.42 Total: 41.90 kcal Atomic # 6 Polarization: 26.11 SS G_CDS: 3.11 Total: 29.22 kcal Atomic # 7 Polarization: -7.09 SS G_CDS: -1.56 Total: -8.65 kcal Atomic # 8 Polarization: -181.32 SS G_CDS: -3.76 Total: -185.09 kcal Total: -117.98 -4.64 -122.62 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. REAL300009850680.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 61.803 kcal (2) G-P(sol) polarization free energy of solvation -117.982 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -56.180 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.640 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.622 kcal (6) G-S(sol) free energy of system = (1) + (5) -60.819 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.91 seconds