Wall clock time and date at job start Thu Jan 16 2020 23:13:33 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 1.42906 * 1 3 3 C 1.35600 * 117.00237 * 2 1 4 4 C 1.38686 * 120.16112 * 359.97380 * 3 2 1 5 5 C 1.38072 * 120.09749 * 180.02562 * 4 3 2 6 6 C 1.50699 * 119.78467 * 180.02562 * 5 4 3 7 7 N 1.46898 * 109.47054 * 90.00451 * 6 5 4 8 8 H 1.00900 * 109.47171 * 299.99663 * 7 6 5 9 9 H 1.00904 * 109.47509 * 60.00077 * 7 6 5 10 10 C 1.46904 * 109.47374 * 180.02562 * 7 6 5 11 11 C 1.50700 * 109.47370 * 180.02562 * 10 7 6 12 12 C 1.38375 * 119.87346 * 269.72496 * 11 10 7 13 13 C 1.37971 * 120.11965 * 179.76698 * 12 11 10 14 14 C 1.39389 * 119.87760 * 0.52496 * 13 12 11 15 Xx 1.57006 * 120.12141 * 179.70506 * 14 13 12 16 15 O 1.41993 * 120.00175 * 180.02562 * 15 14 13 17 16 O 1.42000 * 119.99838 * 0.02562 * 15 14 13 18 17 C 1.39381 * 119.75816 * 359.72419 * 14 13 12 19 18 C 1.37974 * 119.87794 * 0.02562 * 18 14 13 20 19 C 1.38560 * 120.42795 * 359.72966 * 5 4 3 21 20 C 1.37747 * 120.32471 * 0.55762 * 20 5 4 22 21 C 1.39849 * 119.89033 * 359.43801 * 21 20 5 23 22 C 1.47167 * 120.20885 * 180.25427 * 22 21 20 24 23 O 1.22342 * 119.99933 * 0.02562 * 23 22 21 25 24 O 1.22339 * 120.00406 * 179.97438 * 23 22 21 26 25 H 1.09000 * 109.46524 * 60.00475 * 1 2 3 27 26 H 1.09005 * 109.46817 * 179.97438 * 1 2 3 28 27 H 1.08997 * 109.47105 * 300.00131 * 1 2 3 29 28 H 1.08000 * 119.94868 * 0.02562 * 4 3 2 30 29 H 1.08997 * 109.47713 * 210.00129 * 6 5 4 31 30 H 1.09002 * 109.47488 * 330.00571 * 6 5 4 32 31 H 1.09007 * 109.46924 * 299.99910 * 10 7 6 33 32 H 1.08993 * 109.47397 * 59.99668 * 10 7 6 34 33 H 1.08002 * 119.93889 * 0.02562 * 12 11 10 35 34 H 1.08011 * 120.06057 * 180.23223 * 13 12 11 36 35 H 0.96692 * 114.00712 * 179.97438 * 16 15 14 37 36 H 0.96702 * 114.00085 * 180.02562 * 17 15 14 38 37 H 1.07997 * 120.06301 * 180.02562 * 18 14 13 39 38 H 1.07997 * 119.94463 * 179.97438 * 19 18 14 40 39 H 1.08005 * 119.83615 * 180.29790 * 20 5 4 41 40 H 1.08002 * 120.05751 * 179.72344 * 21 20 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 1.4291 0.0000 0.0000 3 6 2.0447 1.2082 0.0000 4 6 1.2927 2.3734 -0.0005 5 6 1.9210 3.6030 -0.0011 6 6 1.0969 4.8647 -0.0011 7 7 0.8297 5.2750 1.3839 8 1 0.3241 4.5431 1.8599 9 1 1.7036 5.4441 1.8592 10 6 0.0259 6.5046 1.3840 11 6 -0.2476 6.9260 2.8048 12 6 -1.3800 6.4667 3.4540 13 6 -1.6329 6.8453 4.7564 14 6 -0.7510 7.7009 5.4145 15 8 -0.1370 9.0131 7.5621 16 8 -2.1953 7.6669 7.5648 17 6 0.3854 8.1646 4.7540 18 6 0.6313 7.7754 3.4533 19 6 3.3042 3.6842 0.0046 20 6 4.0682 2.5381 -0.0008 21 6 3.4459 1.2857 -0.0001 22 6 4.2554 0.0566 -0.0002 23 8 5.4767 0.1286 -0.0003 24 8 3.7072 -1.0370 0.0009 25 1 -0.3632 0.5138 -0.8901 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8899 28 1 0.2141 2.3190 -0.0006 29 1 1.6431 5.6555 -0.5153 30 1 0.1528 4.6821 -0.5144 31 1 0.5718 7.2956 0.8695 32 1 -0.9180 6.3217 0.8707 33 1 -2.0649 5.8072 2.9417 34 1 -2.5152 6.4832 5.2635 35 1 -0.3967 9.2276 8.4684 36 1 -2.2860 7.9921 8.4710 37 1 1.0723 8.8274 5.2593 38 1 1.5112 8.1344 2.9403 39 1 3.7856 4.6510 0.0090 40 1 5.1461 2.6065 -0.0009 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018065548.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:13:33 Heat of formation + Delta-G solvation = 43.315589 kcal Electronic energy + Delta-G solvation = -25483.976872 eV Core-core repulsion = 21387.714872 eV Total energy + Delta-G solvation = -4096.262000 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 1.73 seconds Orbital eigenvalues (eV) -41.97169 -41.18284 -39.96435 -39.24194 -37.94944 -34.91527 -33.85653 -33.19554 -32.89117 -32.59429 -32.08239 -31.08169 -28.44958 -27.57890 -26.33941 -24.39412 -23.61859 -23.12031 -22.66599 -20.79062 -19.67674 -19.06917 -18.05422 -17.29143 -17.17150 -17.05168 -16.81855 -16.59850 -16.47315 -16.18113 -15.67833 -15.50853 -15.41909 -15.30337 -15.22866 -14.98106 -14.89729 -14.53907 -14.38324 -13.67242 -13.31807 -13.29962 -13.04568 -13.02440 -12.55468 -12.35087 -11.99298 -11.91030 -11.39643 -11.29651 -10.85074 -10.73287 -10.40752 -10.31143 -10.29249 -9.94123 -9.75164 -9.10484 -6.69458 -2.82200 -0.90723 -0.36647 -0.13104 0.48828 1.30389 1.96302 2.49672 2.58190 2.73966 2.76449 3.11839 3.12900 3.35935 3.46352 3.57410 3.60694 3.66321 3.90944 4.02283 4.09458 4.21409 4.23166 4.26403 4.28978 4.43057 4.43669 4.45798 4.58350 4.64060 4.68505 4.73174 4.76362 4.79072 4.82315 4.92063 4.99586 5.12875 5.25201 5.27162 5.61737 5.94893 6.26112 6.44039 6.73278 7.95618 8.27172 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.009 3.991 2 O -0.336 6.336 3 C 0.133 3.867 4 C -0.182 4.182 5 C -0.080 4.080 6 C 0.073 3.927 7 N -0.508 5.508 8 H 0.440 0.560 9 H 0.441 0.559 10 C 0.059 3.941 11 C -0.108 4.108 12 C -0.015 4.015 13 C -0.126 4.126 14 C 0.323 3.677 15 O -0.753 6.753 16 O -0.753 6.753 17 C -0.126 4.126 18 C -0.016 4.016 19 C -0.126 4.126 20 C -0.072 4.072 21 C -0.219 4.219 22 C 0.480 3.520 23 O -0.747 6.747 24 O -0.720 6.720 25 H 0.082 0.918 26 H 0.083 0.917 27 H 0.092 0.908 28 H 0.190 0.810 29 H 0.182 0.818 30 H 0.180 0.820 31 H 0.190 0.810 32 H 0.190 0.810 33 H 0.230 0.770 34 H 0.164 0.836 35 H 0.333 0.667 36 H 0.333 0.667 37 H 0.164 0.836 38 H 0.230 0.770 39 H 0.188 0.812 40 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.916 29.776 -6.533 36.970 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 -0.085 4.085 2 O -0.249 6.249 3 C 0.086 3.914 4 C -0.201 4.201 5 C -0.080 4.080 6 C -0.048 4.048 7 N 0.000 5.000 8 H 0.274 0.726 9 H 0.276 0.724 10 C -0.062 4.062 11 C -0.109 4.109 12 C -0.033 4.033 13 C -0.143 4.143 14 C 0.318 3.682 15 O -0.585 6.585 16 O -0.585 6.585 17 C -0.144 4.144 18 C -0.033 4.033 19 C -0.144 4.144 20 C -0.091 4.091 21 C -0.222 4.222 22 C 0.321 3.679 23 O -0.668 6.668 24 O -0.638 6.638 25 H 0.101 0.899 26 H 0.102 0.898 27 H 0.110 0.890 28 H 0.207 0.793 29 H 0.200 0.800 30 H 0.197 0.803 31 H 0.207 0.793 32 H 0.207 0.793 33 H 0.247 0.753 34 H 0.181 0.819 35 H 0.168 0.832 36 H 0.168 0.832 37 H 0.181 0.819 38 H 0.246 0.754 39 H 0.206 0.794 40 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -20.464 28.947 -8.272 36.403 hybrid contribution 0.335 -0.593 3.803 3.863 sum -20.129 28.354 -4.470 35.058 Atomic orbital electron populations 1.23467 0.76732 1.04879 1.03416 1.86526 1.23217 1.28062 1.87060 1.19751 0.90713 0.86751 0.94185 1.21620 1.01720 0.89698 1.07023 1.19820 0.92713 0.94291 1.01205 1.22608 1.06224 0.94871 0.81090 1.44332 1.20894 1.17673 1.17149 0.72601 0.72448 1.22826 1.04163 0.87942 0.91224 1.20531 0.94446 0.98280 0.97594 1.22029 0.98112 0.97379 0.85737 1.22204 1.01521 0.96157 0.94468 1.29227 0.98597 1.00217 0.40155 1.93348 1.55552 1.77544 1.32042 1.93349 1.57620 1.75443 1.32060 1.22199 0.95186 1.02527 0.94459 1.22028 1.01534 0.93893 0.85821 1.21421 0.93810 0.97657 1.01526 1.21362 1.00365 0.91594 0.95765 1.21607 0.94171 0.97868 1.08578 1.17852 0.86068 0.88003 0.75977 1.90675 1.20297 1.91645 1.64188 1.90724 1.77667 1.33517 1.61856 0.89913 0.89806 0.88993 0.79257 0.80028 0.80275 0.79298 0.79271 0.75339 0.81866 0.83227 0.83223 0.81912 0.75399 0.79438 0.88413 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.01 9.81 113.37 1.11 1.10 16 2 O -0.34 -6.15 8.56 -68.17 -0.58 -6.73 16 3 C 0.13 1.41 6.70 22.89 0.15 1.57 16 4 C -0.18 2.78 8.67 22.34 0.19 2.98 16 5 C -0.08 2.21 5.36 -19.83 -0.11 2.11 16 6 C 0.07 -3.84 5.49 85.56 0.47 -3.37 16 7 N -0.51 30.79 1.74 -521.98 -0.91 29.89 16 8 H 0.44 -27.15 8.66 -89.69 -0.78 -27.92 16 9 H 0.44 -27.14 8.66 -89.69 -0.78 -27.92 16 10 C 0.06 -3.71 5.50 85.56 0.47 -3.24 16 11 C -0.11 5.39 5.36 -19.80 -0.11 5.29 16 12 C -0.02 0.66 9.68 22.24 0.22 0.87 16 13 C -0.13 3.09 9.75 22.48 0.22 3.31 16 14 C 0.32 -4.43 9.80 22.82 0.22 -4.20 16 15 O -0.75 -10.79 17.25 -127.47 -2.20 -12.99 16 16 O -0.75 -10.71 17.25 -127.47 -2.20 -12.91 16 17 C -0.13 3.08 9.75 22.48 0.22 3.29 16 18 C -0.02 0.66 9.68 22.24 0.22 0.88 16 19 C -0.13 1.97 9.67 22.23 0.21 2.18 16 20 C -0.07 -0.71 9.59 22.54 0.22 -0.49 16 21 C -0.22 -5.35 5.88 -20.03 -0.12 -5.46 16 22 C 0.48 23.26 8.00 70.17 0.56 23.82 16 23 O -0.75 -41.77 17.24 17.63 0.30 -41.46 16 24 O -0.72 -40.47 16.06 24.33 0.39 -40.08 16 25 H 0.08 -0.75 7.66 -2.39 -0.02 -0.77 16 26 H 0.08 0.11 8.14 -2.38 -0.02 0.09 16 27 H 0.09 -1.07 7.66 -2.39 -0.02 -1.09 16 28 H 0.19 -5.24 6.30 -2.91 -0.02 -5.25 16 29 H 0.18 -10.54 8.08 -2.39 -0.02 -10.56 16 30 H 0.18 -10.41 8.08 -2.39 -0.02 -10.43 16 31 H 0.19 -12.84 8.08 -2.38 -0.02 -12.86 16 32 H 0.19 -12.90 8.08 -2.39 -0.02 -12.92 16 33 H 0.23 -11.98 8.06 -2.91 -0.02 -12.01 16 34 H 0.16 -3.08 7.77 -2.91 -0.02 -3.10 16 35 H 0.33 4.19 8.90 -74.06 -0.66 3.53 16 36 H 0.33 4.16 8.90 -74.06 -0.66 3.50 16 37 H 0.16 -3.02 7.77 -2.91 -0.02 -3.04 16 38 H 0.23 -11.84 8.06 -2.91 -0.02 -11.86 16 39 H 0.19 -5.23 8.06 -2.91 -0.02 -5.26 16 40 H 0.10 1.67 7.65 -2.91 -0.02 1.65 16 Total: 0.00 -185.68 351.37 -4.20 -189.88 By element: Atomic # 1 Polarization: -133.07 SS G_CDS: -3.16 Total: -136.23 kcal Atomic # 6 Polarization: 26.48 SS G_CDS: 4.15 Total: 30.64 kcal Atomic # 7 Polarization: 30.79 SS G_CDS: -0.91 Total: 29.89 kcal Atomic # 8 Polarization: -109.89 SS G_CDS: -4.29 Total: -114.17 kcal Total: -185.68 -4.20 -189.88 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. REAL300018065548.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 233.197 kcal (2) G-P(sol) polarization free energy of solvation -185.682 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 47.515 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.199 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -189.882 kcal (6) G-S(sol) free energy of system = (1) + (5) 43.316 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.73 seconds