Wall clock time and date at job start Fri Jan 17 2020 01:08:27 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= 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 O 2 2 C 1.21921 * 1 3 3 O 1.21921 * 119.99934 * 2 1 4 4 C 1.50699 * 120.00014 * 179.97438 * 2 1 3 5 5 C 1.55561 * 121.65203 * 4.51939 * 4 2 1 6 6 C 1.54938 * 81.48291 * 196.54017 * 5 4 2 7 7 C 1.52998 * 119.73123 * 161.43903 * 6 5 4 8 8 N 1.46907 * 109.47519 * 185.00131 * 7 6 5 9 9 H 1.00896 * 109.46479 * 59.99644 * 8 7 6 10 10 H 1.00903 * 109.46694 * 299.99777 * 8 7 6 11 11 C 1.46898 * 109.47064 * 180.02562 * 8 7 6 12 12 C 1.50707 * 109.46680 * 180.02562 * 11 8 7 13 13 C 1.37957 * 120.05786 * 259.97118 * 12 11 8 14 14 C 1.38385 * 120.11929 * 180.02562 * 13 12 11 15 15 C 1.38351 * 120.24788 * 359.70687 * 14 13 12 16 16 C 1.37999 * 120.11891 * 0.55373 * 15 14 13 17 17 C 1.39371 * 119.87493 * 359.46785 * 16 15 14 18 Xx 1.57001 * 120.12280 * 180.23641 * 17 16 15 19 18 O 1.42002 * 119.99840 * 359.97438 * 18 17 16 20 19 O 1.41994 * 120.00289 * 180.02562 * 18 17 16 21 20 C 1.55689 * 81.30257 * 42.97231 * 6 5 4 22 21 O 1.46503 * 104.01244 * 294.90950 * 6 5 4 23 22 C 1.44440 * 101.27486 * 44.75475 * 22 6 5 24 23 C 1.51763 * 118.03314 * 126.89885 * 23 22 6 25 24 C 1.54161 * 86.41692 * 96.66020 * 24 23 22 26 25 C 1.51745 * 117.40950 * 231.90507 * 23 22 6 27 26 H 1.08998 * 114.53194 * 83.38956 * 5 4 2 28 27 H 1.09002 * 114.57061 * 309.68849 * 5 4 2 29 28 H 1.08999 * 109.47171 * 65.00073 * 7 6 5 30 29 H 1.09000 * 109.47374 * 305.00606 * 7 6 5 31 30 H 1.08996 * 109.47265 * 60.00085 * 11 8 7 32 31 H 1.08999 * 109.46805 * 299.99533 * 11 8 7 33 32 H 1.07993 * 119.93853 * 0.02822 * 13 12 11 34 33 H 1.08002 * 119.87762 * 179.97438 * 14 13 12 35 34 H 1.08004 * 119.94524 * 180.29672 * 15 14 13 36 35 H 1.08002 * 120.06557 * 179.75064 * 16 15 14 37 36 H 0.96697 * 114.00014 * 180.02562 * 19 18 17 38 37 H 0.96702 * 113.99903 * 179.97438 * 20 18 17 39 38 H 1.09006 * 114.60963 * 70.25424 * 21 6 5 40 39 H 1.09003 * 114.61113 * 204.20245 * 21 6 5 41 40 H 1.08996 * 113.71854 * 211.03470 * 24 23 22 42 41 H 1.09000 * 113.72379 * 342.28250 * 24 23 22 43 42 H 1.09001 * 113.54794 * 269.27341 * 25 24 23 44 43 H 1.08997 * 113.54968 * 138.57205 * 25 24 23 45 44 H 1.08995 * 113.72588 * 17.18178 * 26 23 22 46 45 H 1.09008 * 113.71731 * 148.42580 * 26 23 22 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 1.9727 -1.3051 0.0006 5 6 1.2376 -2.6721 -0.1031 6 6 2.6070 -3.1861 0.4081 7 6 2.7090 -4.5780 1.0349 8 7 4.0705 -4.7865 1.5457 9 1 4.2788 -4.0876 2.2429 10 1 4.7301 -4.7107 0.7859 11 6 4.1686 -6.1232 2.1470 12 6 5.5652 -6.3368 2.6715 13 6 6.4748 -7.0690 1.9369 14 6 7.7574 -7.2664 2.4176 15 6 8.1367 -6.7261 3.6335 16 6 7.2334 -5.9966 4.3792 17 6 5.9402 -5.7950 3.9001 18 8 5.2939 -4.4113 5.9925 19 8 3.5924 -4.7579 4.2507 20 6 2.4569 -1.9486 1.3408 21 8 3.5341 -2.8685 -0.6809 22 6 3.1353 -1.5190 -1.0067 23 6 4.2069 -0.4445 -1.0298 24 6 4.2679 -0.6741 -2.5530 25 6 2.8267 -1.2136 -2.4607 26 1 0.9907 -2.9772 -1.1200 27 1 0.4152 -2.7991 0.6008 28 1 2.4840 -5.3331 0.2817 29 1 1.9965 -4.6601 1.8557 30 1 3.9437 -6.8780 1.3934 31 1 3.4561 -6.2056 2.9677 32 1 6.1854 -7.4889 0.9850 33 1 8.4662 -7.8406 1.8395 34 1 9.1405 -6.8792 4.0018 35 1 7.5292 -5.5786 5.3301 36 1 4.5925 -3.9151 6.4362 37 1 3.0309 -4.2332 4.8376 38 1 1.6837 -2.0458 2.1030 39 1 3.3974 -1.5505 1.7217 40 1 3.8427 0.5439 -0.7496 41 1 5.1211 -0.7256 -0.5070 42 1 4.9967 -1.4279 -2.8509 43 1 4.3520 0.2472 -3.1292 44 1 2.6513 -2.1017 -3.0677 45 1 2.0625 -0.4479 -2.5953 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300018569254.mol2 46 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 01:08:27 Heat of formation + Delta-G solvation = 115.376592 kcal Electronic energy + Delta-G solvation = -30392.352677 eV Core-core repulsion = 26116.366379 eV Total energy + Delta-G solvation = -4275.986298 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 320.173 amu Computer time = 1.23 seconds Orbital eigenvalues (eV) -43.49477 -41.67671 -39.99341 -39.14012 -38.16650 -34.96189 -34.67744 -33.83992 -33.14108 -32.53253 -32.16033 -30.11700 -27.48397 -27.28803 -26.18498 -25.75720 -24.06245 -23.94626 -23.04392 -21.78768 -20.95707 -20.02723 -19.43168 -18.41863 -17.60018 -17.31870 -17.03304 -16.82655 -16.62056 -16.08546 -15.99458 -15.89290 -15.82249 -15.69823 -15.51447 -15.12251 -15.03971 -14.77475 -14.41385 -14.22842 -13.95443 -13.69675 -13.66215 -13.50227 -13.20842 -13.08969 -12.93456 -12.77973 -12.58525 -11.86181 -11.83827 -11.34270 -11.17522 -11.17302 -11.05171 -10.78696 -10.74147 -10.71617 -10.38622 -10.32394 -10.13244 -9.62096 -6.56723 -3.01609 -0.81011 -0.44849 0.97225 1.90932 2.00506 2.40968 2.59878 2.68454 2.74654 2.95387 3.08442 3.17613 3.24050 3.33893 3.42306 3.60723 3.62803 3.68657 3.71236 3.79207 3.82915 3.86866 4.00976 4.10527 4.12109 4.26740 4.36506 4.44195 4.51153 4.52450 4.54204 4.63723 4.64849 4.65952 4.68568 4.74204 4.83239 4.86412 4.88081 4.93623 4.98463 4.98677 5.04213 5.19509 5.20175 5.65716 6.34897 6.53577 8.00674 8.29910 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.740 6.740 2 C 0.501 3.499 3 O -0.728 6.728 4 C -0.212 4.212 5 C -0.130 4.130 6 C 0.069 3.931 7 C 0.071 3.929 8 N -0.497 5.497 9 H 0.428 0.572 10 H 0.443 0.557 11 C 0.049 3.951 12 C -0.121 4.121 13 C -0.024 4.024 14 C -0.090 4.090 15 C -0.039 4.039 16 C -0.134 4.134 17 C 0.324 3.676 18 O -0.758 6.758 19 O -0.708 6.708 20 C -0.133 4.133 21 O -0.308 6.308 22 C 0.127 3.873 23 C -0.146 4.146 24 C -0.121 4.121 25 C -0.142 4.142 26 H 0.074 0.926 27 H 0.098 0.902 28 H 0.193 0.807 29 H 0.160 0.840 30 H 0.209 0.791 31 H 0.150 0.850 32 H 0.237 0.763 33 H 0.202 0.798 34 H 0.193 0.807 35 H 0.159 0.841 36 H 0.331 0.669 37 H 0.345 0.655 38 H 0.108 0.892 39 H 0.076 0.924 40 H 0.067 0.933 41 H 0.095 0.905 42 H 0.119 0.881 43 H 0.059 0.941 44 H 0.100 0.900 45 H 0.043 0.957 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.822 -35.613 1.309 41.788 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 -0.659 6.659 2 C 0.340 3.660 3 O -0.645 6.645 4 C -0.214 4.214 5 C -0.168 4.168 6 C 0.029 3.971 7 C -0.051 4.051 8 N 0.009 4.991 9 H 0.263 0.737 10 H 0.278 0.722 11 C -0.072 4.072 12 C -0.122 4.122 13 C -0.041 4.041 14 C -0.107 4.107 15 C -0.056 4.056 16 C -0.151 4.151 17 C 0.317 3.683 18 O -0.589 6.589 19 O -0.542 6.542 20 C -0.170 4.170 21 O -0.227 6.227 22 C 0.087 3.913 23 C -0.184 4.184 24 C -0.158 4.158 25 C -0.180 4.180 26 H 0.093 0.907 27 H 0.116 0.884 28 H 0.210 0.790 29 H 0.177 0.823 30 H 0.226 0.774 31 H 0.167 0.833 32 H 0.253 0.747 33 H 0.219 0.781 34 H 0.210 0.790 35 H 0.176 0.824 36 H 0.165 0.835 37 H 0.184 0.816 38 H 0.126 0.874 39 H 0.094 0.906 40 H 0.086 0.914 41 H 0.114 0.886 42 H 0.138 0.862 43 H 0.078 0.922 44 H 0.118 0.882 45 H 0.062 0.938 Dipole moment (debyes) X Y Z Total from point charges 22.549 -36.420 0.423 42.838 hybrid contribution -1.936 3.241 2.129 4.334 sum 20.613 -33.179 2.552 39.144 Atomic orbital electron populations 1.90617 1.20345 1.91453 1.63510 1.18245 0.85445 0.87429 0.74884 1.90582 1.74178 1.37050 1.62727 1.25160 0.99448 0.97373 0.99448 1.24212 0.96661 0.93301 1.02644 1.24160 0.90280 0.93735 0.88894 1.23192 0.83179 0.93886 1.04860 1.44042 1.16965 1.17568 1.20477 0.73729 0.72229 1.22838 0.94497 0.83898 1.05925 1.20627 0.99782 1.02381 0.89434 1.22344 0.89759 0.91861 1.00089 1.22468 0.97726 0.96057 0.94424 1.22040 0.99152 0.91319 0.93084 1.22151 0.88470 0.99876 1.04618 1.29107 0.70903 0.89355 0.78908 1.93389 1.36327 1.77638 1.51537 1.92950 1.38236 1.75862 1.47186 1.24428 1.02172 0.95842 0.94584 1.89408 1.55434 1.27711 1.50131 1.22069 0.92380 0.83100 0.93704 1.22999 0.98650 0.98653 0.98065 1.22955 0.95834 1.01725 0.95288 1.22811 0.98207 1.01345 0.95645 0.90717 0.88354 0.78999 0.82267 0.77393 0.83314 0.74694 0.78076 0.79045 0.82356 0.83472 0.81635 0.87382 0.90568 0.91397 0.88614 0.86243 0.92249 0.88161 0.93799 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 -38.56 17.72 19.05 0.34 -38.22 16 2 C 0.50 21.66 7.31 71.24 0.52 22.18 16 3 O -0.73 -37.12 15.93 19.05 0.30 -36.81 16 4 C -0.21 -4.26 1.59 -54.90 -0.09 -4.35 16 5 C -0.13 -0.89 7.02 27.00 0.19 -0.71 16 6 C 0.07 -0.65 2.15 -14.02 -0.03 -0.68 16 7 C 0.07 -2.07 5.68 86.30 0.49 -1.58 16 8 N -0.50 17.60 1.59 -517.92 -0.82 16.78 16 9 H 0.43 -12.42 7.05 -89.70 -0.63 -13.05 16 10 H 0.44 -18.40 8.44 -89.69 -0.76 -19.16 16 11 C 0.05 -1.86 4.64 85.56 0.40 -1.47 16 12 C -0.12 4.11 5.38 -19.65 -0.11 4.01 16 13 C -0.02 0.95 9.66 22.24 0.21 1.16 16 14 C -0.09 3.29 10.04 22.33 0.22 3.51 16 15 C -0.04 1.16 10.03 22.24 0.22 1.38 16 16 C -0.13 2.83 9.75 22.49 0.22 3.05 16 17 C 0.32 -6.73 9.76 22.82 0.22 -6.50 16 18 O -0.76 -5.41 17.25 -127.47 -2.20 -7.61 16 19 O -0.71 7.78 12.36 -127.47 -1.58 6.20 16 20 C -0.13 -0.67 7.59 27.55 0.21 -0.46 16 21 O -0.31 1.60 11.60 -148.98 -1.73 -0.13 16 22 C 0.13 1.42 0.85 -10.91 -0.01 1.41 16 23 C -0.15 -2.03 7.65 30.58 0.23 -1.80 16 24 C -0.12 -1.07 8.09 31.29 0.25 -0.82 16 25 C -0.14 -1.99 7.58 30.57 0.23 -1.76 16 26 H 0.07 0.55 8.06 -2.39 -0.02 0.53 16 27 H 0.10 0.75 7.78 -2.39 -0.02 0.73 16 28 H 0.19 -7.34 8.14 -2.39 -0.02 -7.36 16 29 H 0.16 -4.68 8.14 -2.39 -0.02 -4.70 16 30 H 0.21 -10.41 8.00 -2.39 -0.02 -10.43 16 31 H 0.15 -4.69 5.77 -2.39 -0.01 -4.71 16 32 H 0.24 -11.80 8.03 -2.91 -0.02 -11.82 16 33 H 0.20 -8.34 8.06 -2.91 -0.02 -8.37 16 34 H 0.19 -6.33 8.06 -2.91 -0.02 -6.36 16 35 H 0.16 -2.37 7.77 -2.91 -0.02 -2.40 16 36 H 0.33 1.96 8.90 -74.06 -0.66 1.30 16 37 H 0.35 -2.48 8.90 -74.06 -0.66 -3.14 16 38 H 0.11 0.56 7.78 -2.38 -0.02 0.54 16 39 H 0.08 0.33 8.14 -2.39 -0.02 0.31 16 40 H 0.07 1.83 6.10 -2.39 -0.01 1.81 16 41 H 0.10 0.59 8.14 -2.39 -0.02 0.57 16 42 H 0.12 0.04 8.14 -2.39 -0.02 0.02 16 43 H 0.06 0.67 8.14 -2.39 -0.02 0.65 16 44 H 0.10 0.72 8.14 -2.39 -0.02 0.70 16 45 H 0.04 1.11 7.73 -2.38 -0.02 1.09 16 Total: 0.00 -121.09 364.69 -5.35 -126.44 By element: Atomic # 1 Polarization: -80.16 SS G_CDS: -3.06 Total: -83.22 kcal Atomic # 6 Polarization: 13.18 SS G_CDS: 3.40 Total: 16.57 kcal Atomic # 7 Polarization: 17.60 SS G_CDS: -0.82 Total: 16.78 kcal Atomic # 8 Polarization: -71.71 SS G_CDS: -4.86 Total: -76.57 kcal Total: -121.09 -5.35 -126.44 kcal The number of atoms in the molecule is 45 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. REAL300018569254.mol2 46 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 241.813 kcal (2) G-P(sol) polarization free energy of solvation -121.090 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.723 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.347 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.437 kcal (6) G-S(sol) free energy of system = (1) + (5) 115.377 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.23 seconds