Wall clock time and date at job start Fri Jan 17 2020 01:04:13 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= 0 * 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 O 1.42905 * 1 3 3 C 1.35610 * 116.99355 * 2 1 4 4 C 1.38675 * 120.16579 * 0.02562 * 3 2 1 5 5 C 1.38076 * 120.09773 * 179.97438 * 4 3 2 6 6 C 1.38569 * 120.42660 * 359.97438 * 5 4 3 7 7 C 1.50693 * 119.83399 * 179.97438 * 6 5 4 8 8 H 1.09005 * 109.46894 * 200.00038 * 7 6 5 9 9 C 1.52996 * 109.47257 * 80.00143 * 7 6 5 10 10 N 1.46907 * 109.47616 * 320.00183 * 7 6 5 11 11 H 1.00896 * 109.46479 * 64.99597 * 10 7 6 12 12 H 1.00898 * 109.47096 * 305.00059 * 10 7 6 13 13 C 1.46898 * 109.47064 * 185.00351 * 10 7 6 14 14 C 1.50707 * 109.46680 * 180.02562 * 13 10 7 15 15 C 1.37957 * 120.05786 * 259.97118 * 14 13 10 16 16 C 1.38385 * 120.11929 * 180.02562 * 15 14 13 17 17 C 1.38351 * 120.24788 * 359.70687 * 16 15 14 18 18 C 1.37999 * 120.11891 * 0.55373 * 17 16 15 19 19 C 1.39371 * 119.87493 * 359.46785 * 18 17 16 20 Xx 1.57002 * 120.12280 * 180.27860 * 19 18 17 21 20 O 1.42002 * 119.99873 * 359.97438 * 20 19 18 22 21 O 1.41994 * 120.00290 * 180.02562 * 20 19 18 23 22 C 1.37752 * 120.32419 * 0.27608 * 6 5 4 24 23 C 1.39855 * 119.89050 * 359.47876 * 23 6 5 25 24 C 1.47164 * 120.20548 * 180.24842 * 24 23 6 26 25 O 1.22340 * 120.00009 * 0.27301 * 25 24 23 27 26 O 1.22341 * 119.99960 * 180.26400 * 25 24 23 28 27 H 1.08994 * 109.47097 * 299.99558 * 1 2 3 29 28 H 1.08999 * 109.47550 * 59.99920 * 1 2 3 30 29 H 1.09007 * 109.46650 * 179.97438 * 1 2 3 31 30 H 1.08005 * 119.94829 * 359.97438 * 4 3 2 32 31 H 1.07997 * 119.78620 * 179.97438 * 5 4 3 33 32 H 1.09005 * 109.46826 * 59.99928 * 9 7 6 34 33 H 1.09005 * 109.47367 * 179.97438 * 9 7 6 35 34 H 1.08994 * 109.47704 * 300.00071 * 9 7 6 36 35 H 1.08996 * 109.47265 * 60.00085 * 13 10 7 37 36 H 1.08999 * 109.46805 * 299.99533 * 13 10 7 38 37 H 1.07993 * 119.93853 * 0.02822 * 15 14 13 39 38 H 1.08002 * 119.87762 * 179.97438 * 16 15 14 40 39 H 1.08004 * 119.94499 * 180.27223 * 17 16 15 41 40 H 1.08002 * 120.06557 * 179.75064 * 18 17 16 42 41 H 0.96698 * 114.00051 * 180.02562 * 21 20 19 43 42 H 0.96703 * 113.99909 * 179.97438 * 22 20 19 44 43 H 1.07993 * 120.05184 * 179.72082 * 23 6 5 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 8 1.4290 0.0000 0.0000 3 6 2.0446 1.2084 0.0000 4 6 1.2925 2.3735 0.0005 5 6 1.9207 3.6031 0.0011 6 6 3.3040 3.6844 0.0016 7 6 3.9757 5.0334 0.0016 8 1 5.0022 4.9281 -0.3495 9 6 3.9782 5.6019 1.4220 10 7 3.2445 5.9446 -0.8891 11 1 2.3200 6.1066 -0.5190 12 1 3.1718 5.5314 -1.8067 13 6 3.9655 7.2210 -0.9827 14 6 3.2151 8.1559 -1.8959 15 6 3.6233 8.3202 -3.2035 16 6 2.9355 9.1787 -4.0430 17 6 1.8320 9.8722 -3.5786 18 6 1.4181 9.7195 -2.2710 19 6 2.1074 8.8565 -1.4210 20 8 0.5089 9.3884 0.5470 21 8 2.3420 7.7940 0.9299 22 6 4.0681 2.5382 -0.0041 23 6 3.4458 1.2858 0.0005 24 6 4.2554 0.0568 0.0000 25 8 5.4767 0.1288 0.0005 26 8 3.7072 -1.0369 -0.0008 27 1 -0.3633 0.5137 0.8900 28 1 -0.3634 0.5138 -0.8899 29 1 -0.3633 -1.0278 -0.0005 30 1 0.2139 2.3190 0.0005 31 1 1.3301 4.5072 0.0011 32 1 4.5208 4.9258 2.0829 33 1 4.4645 6.5774 1.4221 34 1 2.9518 5.7071 1.7732 35 1 4.9642 7.0458 -1.3825 36 1 4.0441 7.6674 0.0087 37 1 4.4811 7.7778 -3.5725 38 1 3.2587 9.3047 -5.0658 39 1 1.2962 10.5376 -4.2394 40 1 0.5590 10.2643 -1.9083 41 1 0.2967 9.2111 1.4736 42 1 1.9791 7.7477 1.8251 43 1 5.1458 2.6068 -0.0082 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018556931.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:04:13 Heat of formation + Delta-G solvation = 58.976109 kcal Electronic energy + Delta-G solvation = -28866.766338 eV Core-core repulsion = 24615.645810 eV Total energy + Delta-G solvation = -4251.120528 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.157 amu Computer time = 1.25 seconds Orbital eigenvalues (eV) -42.43531 -41.23272 -40.32960 -39.26077 -38.07126 -34.88052 -34.40517 -33.15376 -32.54771 -32.36775 -32.14276 -31.92535 -30.09326 -28.32094 -27.48750 -25.22200 -24.10607 -23.98822 -22.93099 -22.43009 -20.67578 -19.81270 -18.95716 -18.62322 -17.78516 -17.30453 -17.00080 -16.82184 -16.74408 -16.46397 -15.99904 -15.77192 -15.58356 -15.50300 -15.36104 -15.20124 -14.91635 -14.79475 -14.53755 -14.31617 -14.11919 -13.71728 -13.61322 -13.37248 -13.25338 -12.94917 -12.80580 -12.70835 -12.37084 -12.01802 -11.94811 -11.29936 -11.03707 -10.72669 -10.69904 -10.36827 -10.25195 -10.05575 -10.00805 -9.75597 -9.23152 -6.44639 -2.98844 -0.76347 -0.41449 -0.02732 0.18640 1.08515 2.02050 2.32854 2.40959 2.45684 2.76978 2.82530 3.12779 3.24631 3.30587 3.56398 3.59490 3.65406 3.69645 3.74618 3.84405 3.85847 4.01786 4.03252 4.12212 4.19229 4.30328 4.31659 4.37535 4.47176 4.53919 4.57909 4.62177 4.66803 4.77135 4.80373 4.85356 4.89074 5.01263 5.05286 5.20313 5.20757 5.27947 5.33229 5.75404 6.41899 6.53301 6.64950 7.96404 8.30170 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.011 3.989 2 O -0.325 6.325 3 C 0.153 3.847 4 C -0.216 4.216 5 C -0.049 4.049 6 C -0.165 4.165 7 C 0.120 3.880 8 H 0.176 0.824 9 C -0.171 4.171 10 N -0.491 5.491 11 H 0.429 0.571 12 H 0.443 0.557 13 C 0.040 3.960 14 C -0.118 4.118 15 C -0.029 4.029 16 C -0.093 4.093 17 C -0.040 4.040 18 C -0.131 4.131 19 C 0.325 3.675 20 O -0.771 6.771 21 O -0.678 6.678 22 C -0.014 4.014 23 C -0.226 4.226 24 C 0.492 3.508 25 O -0.736 6.736 26 O -0.720 6.720 27 H 0.073 0.927 28 H 0.079 0.921 29 H 0.098 0.902 30 H 0.159 0.841 31 H 0.177 0.823 32 H 0.074 0.926 33 H 0.104 0.896 34 H 0.080 0.920 35 H 0.197 0.803 36 H 0.156 0.844 37 H 0.228 0.772 38 H 0.197 0.803 39 H 0.191 0.809 40 H 0.160 0.840 41 H 0.328 0.672 42 H 0.349 0.651 43 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.249 35.535 -14.166 38.490 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 -0.083 4.083 2 O -0.237 6.237 3 C 0.106 3.894 4 C -0.234 4.234 5 C -0.067 4.067 6 C -0.166 4.166 7 C 0.017 3.983 8 H 0.193 0.807 9 C -0.228 4.228 10 N 0.013 4.987 11 H 0.266 0.734 12 H 0.278 0.722 13 C -0.081 4.081 14 C -0.118 4.118 15 C -0.047 4.047 16 C -0.110 4.110 17 C -0.057 4.057 18 C -0.148 4.148 19 C 0.317 3.683 20 O -0.601 6.601 21 O -0.512 6.512 22 C -0.033 4.033 23 C -0.229 4.229 24 C 0.332 3.668 25 O -0.657 6.657 26 O -0.638 6.638 27 H 0.091 0.909 28 H 0.097 0.903 29 H 0.116 0.884 30 H 0.176 0.824 31 H 0.194 0.806 32 H 0.093 0.907 33 H 0.122 0.878 34 H 0.099 0.901 35 H 0.214 0.786 36 H 0.173 0.827 37 H 0.245 0.755 38 H 0.214 0.786 39 H 0.208 0.792 40 H 0.178 0.822 41 H 0.162 0.838 42 H 0.188 0.812 43 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges -3.262 35.224 -15.418 38.588 hybrid contribution -1.794 -1.007 2.665 3.366 sum -5.056 34.216 -12.754 36.864 Atomic orbital electron populations 1.23426 0.77057 1.05093 1.02732 1.86492 1.22842 1.27756 1.86564 1.19900 0.91631 0.85889 0.91997 1.21479 1.01256 0.91182 1.09489 1.21138 0.93221 0.97480 0.94816 1.19357 0.93352 0.93081 1.10788 1.21621 0.99097 0.83815 0.93761 0.80708 1.22458 1.05257 1.02696 0.92360 1.44437 1.19921 1.14663 1.19689 0.73445 0.72194 1.22869 0.98643 0.80625 1.05944 1.20484 0.93612 1.02807 0.94940 1.22259 1.00271 0.96969 0.85162 1.22399 0.92497 0.92418 1.03673 1.21999 0.96517 0.98581 0.88632 1.22097 1.03178 0.98467 0.91081 1.29060 0.94490 1.02549 0.42234 1.93423 1.63015 1.75347 1.28283 1.93018 1.54429 1.71998 1.31802 1.21008 1.00560 0.89299 0.92387 1.21515 0.92828 0.98571 1.09989 1.17525 0.85973 0.87328 0.75986 1.90659 1.19410 1.91444 1.64139 1.90747 1.77772 1.33353 1.61889 0.90893 0.90256 0.88353 0.82367 0.80565 0.90682 0.87772 0.90080 0.78618 0.82678 0.75537 0.78623 0.79230 0.82223 0.83805 0.81161 0.84860 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 0.01 0.11 9.81 113.37 1.11 1.22 16 2 O -0.32 -8.50 8.56 -68.28 -0.58 -9.08 16 3 C 0.15 2.99 6.70 22.89 0.15 3.14 16 4 C -0.22 -0.46 9.03 22.34 0.20 -0.26 16 5 C -0.05 0.50 9.29 22.31 0.21 0.71 16 6 C -0.16 1.67 4.84 -19.90 -0.10 1.58 16 7 C 0.12 -3.14 2.63 44.16 0.12 -3.03 16 8 H 0.18 -5.46 7.93 -2.38 -0.02 -5.48 16 9 C -0.17 3.69 7.71 71.98 0.56 4.25 16 10 N -0.49 17.81 1.25 -499.46 -0.63 17.18 16 11 H 0.43 -14.55 5.44 -89.70 -0.49 -15.04 16 12 H 0.44 -19.01 8.59 -89.70 -0.77 -19.78 16 13 C 0.04 -1.50 4.40 85.56 0.38 -1.13 16 14 C -0.12 4.07 5.38 -19.65 -0.11 3.96 16 15 C -0.03 1.16 9.66 22.24 0.21 1.38 16 16 C -0.09 3.35 10.04 22.33 0.22 3.58 16 17 C -0.04 1.22 10.03 22.24 0.22 1.45 16 18 C -0.13 3.02 9.75 22.49 0.22 3.24 16 19 C 0.32 -7.56 9.76 22.82 0.22 -7.34 16 20 O -0.77 -1.98 17.25 -127.47 -2.20 -4.18 16 21 O -0.68 11.61 9.71 -127.47 -1.24 10.37 16 22 C -0.01 -0.12 9.20 22.55 0.21 0.09 16 23 C -0.23 -6.01 5.88 -20.03 -0.12 -6.13 16 24 C 0.49 23.50 8.00 70.17 0.56 24.06 16 25 O -0.74 -38.67 17.24 17.64 0.30 -38.37 16 26 O -0.72 -40.98 16.06 24.32 0.39 -40.59 16 27 H 0.07 0.32 7.66 -2.39 -0.02 0.30 16 28 H 0.08 0.23 7.66 -2.39 -0.02 0.21 16 29 H 0.10 0.90 8.14 -2.38 -0.02 0.89 16 30 H 0.16 -0.56 6.30 -2.91 -0.02 -0.57 16 31 H 0.18 -3.94 6.72 -2.91 -0.02 -3.96 16 32 H 0.07 -1.10 8.14 -2.38 -0.02 -1.12 16 33 H 0.10 -2.65 6.14 -2.38 -0.01 -2.67 16 34 H 0.08 -1.61 7.02 -2.39 -0.02 -1.63 16 35 H 0.20 -9.18 7.97 -2.39 -0.02 -9.20 16 36 H 0.16 -4.99 4.12 -2.39 -0.01 -5.00 16 37 H 0.23 -10.82 8.03 -2.91 -0.02 -10.85 16 38 H 0.20 -7.86 8.06 -2.91 -0.02 -7.88 16 39 H 0.19 -6.37 8.06 -2.91 -0.02 -6.39 16 40 H 0.16 -2.78 7.77 -2.91 -0.02 -2.80 16 41 H 0.33 0.29 8.90 -74.06 -0.66 -0.37 16 42 H 0.35 -5.01 8.75 -74.06 -0.65 -5.66 16 43 H 0.13 1.26 7.61 -2.91 -0.02 1.24 16 Total: 0.00 -127.13 351.24 -2.55 -129.68 By element: Atomic # 1 Polarization: -92.91 SS G_CDS: -2.87 Total: -95.78 kcal Atomic # 6 Polarization: 26.50 SS G_CDS: 4.28 Total: 30.77 kcal Atomic # 7 Polarization: 17.81 SS G_CDS: -0.63 Total: 17.18 kcal Atomic # 8 Polarization: -78.53 SS G_CDS: -3.33 Total: -81.85 kcal Total: -127.13 -2.55 -129.68 kcal The number of atoms in the molecule is 43 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. REAL300018556931.mol2 44 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 188.661 kcal (2) G-P(sol) polarization free energy of solvation -127.134 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.527 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.551 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.685 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.976 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.25 seconds