Wall clock time and date at job start Mon Jan 13 2020 19:09:16 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 1.21585 * 1 3 3 N 1.34776 * 120.00334 * 2 1 4 4 C 1.39180 * 119.99722 * 355.52460 * 3 2 1 5 5 C 1.35169 * 120.01278 * 30.28882 * 4 3 2 6 6 C 1.40116 * 122.27947 * 179.82238 * 5 4 3 7 7 C 1.34674 * 122.50850 * 0.44471 * 6 5 4 8 8 C 1.47645 * 120.35204 * 359.78874 * 7 6 5 9 9 C 1.48115 * 117.49642 * 0.02562 * 8 7 6 10 10 N 1.32250 * 116.67429 * 179.97438 * 9 8 7 11 Xx 1.67123 * 100.49955 * 359.97438 * 10 9 8 12 11 N 1.32736 * 125.97080 * 180.02562 * 8 7 6 13 12 N 1.34780 * 119.99608 * 179.97438 * 2 1 3 14 13 C 1.46930 * 120.62713 * 185.16437 * 13 2 1 15 14 C 1.53192 * 108.77737 * 126.41477 * 14 13 2 16 15 C 1.53110 * 109.32815 * 54.63544 * 15 14 13 17 16 C 1.53042 * 109.50113 * 298.65510 * 16 15 14 18 17 C 1.46919 * 120.63543 * 5.18859 * 13 2 1 19 18 C 1.53005 * 109.58597 * 353.37149 * 18 13 2 20 19 C 1.50705 * 109.46963 * 79.40670 * 19 18 13 21 20 N 1.32100 * 126.53356 * 272.96649 * 20 19 18 22 21 N 1.28948 * 107.63771 * 179.86934 * 21 20 19 23 22 N 1.28779 * 108.89223 * 0.40144 * 22 21 20 24 23 N 1.28944 * 108.89741 * 359.74512 * 23 22 21 25 24 H 0.96994 * 119.99914 * 175.52510 * 3 2 1 26 25 H 1.08007 * 118.85486 * 0.02562 * 5 4 3 27 26 H 1.07998 * 118.74362 * 180.22767 * 6 5 4 28 27 H 1.07997 * 119.82406 * 179.80862 * 7 6 5 29 28 H 1.09003 * 109.58823 * 246.20296 * 14 13 2 30 29 H 1.08997 * 109.58927 * 6.62792 * 14 13 2 31 30 H 1.09001 * 109.49908 * 174.58633 * 15 14 13 32 31 H 1.09000 * 109.49575 * 294.65057 * 15 14 13 33 32 H 1.08996 * 109.50243 * 178.63769 * 16 15 14 34 33 H 1.08999 * 109.45043 * 58.65162 * 16 15 14 35 34 H 1.09000 * 109.50313 * 301.38286 * 17 16 15 36 35 H 1.09001 * 109.49515 * 181.31474 * 17 16 15 37 36 H 1.09004 * 109.70489 * 113.72496 * 18 13 2 38 37 H 1.08992 * 109.47125 * 199.40884 * 19 18 13 39 38 H 1.09005 * 109.46817 * 319.41214 * 19 18 13 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 1.2158 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1971 2.3707 -0.0941 5 6 -0.0532 2.4722 0.4094 6 6 -0.7919 3.6611 0.3440 7 6 -0.3125 4.7804 -0.2313 8 6 1.0405 4.7948 -0.8222 9 6 1.8299 3.5434 -0.7540 10 7 3.0391 3.5743 -1.2886 11 7 1.6218 5.8311 -1.4139 12 7 1.8897 -1.1673 0.0005 13 6 3.3544 -1.1860 0.1143 14 6 3.7471 -2.1043 1.2759 15 6 3.1151 -3.4833 1.0677 16 6 1.5907 -3.3494 1.0509 17 6 1.1736 -2.4451 -0.1132 18 6 -0.3347 -2.1950 -0.0535 19 6 -0.8179 -1.7152 -1.3980 20 7 -0.8409 -0.4654 -1.8252 21 7 -1.3196 -0.4705 -3.0225 22 7 -1.6038 -1.6823 -3.3527 23 7 -1.3045 -2.4637 -2.3717 24 1 2.8575 1.1684 0.0655 25 1 -0.4970 1.6079 0.8812 26 1 -1.7850 3.6794 0.7681 27 1 -0.9208 5.6723 -0.2603 28 1 3.7882 -1.5627 -0.8120 29 1 3.7189 -0.1770 0.3070 30 1 4.8320 -2.2031 1.3109 31 1 3.3901 -1.6780 2.2134 32 1 3.4124 -4.1462 1.8801 33 1 3.4537 -3.8981 0.1183 34 1 1.2535 -2.9116 1.9905 35 1 1.1403 -4.3341 0.9260 36 1 1.4272 -2.9256 -1.0582 37 1 -0.8465 -3.1212 0.2072 38 1 -0.5477 -1.4373 0.7007 RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300020232020.mol2 39 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 19:09:16 Heat of formation + Delta-G solvation = 259.800803 kcal Electronic energy + Delta-G solvation = -28605.171530 eV Core-core repulsion = 24639.290765 eV Total energy + Delta-G solvation = -3965.880765 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 311.142 amu Computer time = 6.97 seconds Orbital eigenvalues (eV) -43.08590 -42.04724 -40.03042 -38.41329 -36.56503 -35.12295 -34.22812 -33.85167 -32.55695 -32.41007 -31.32380 -29.44753 -28.01671 -26.49482 -25.64346 -23.89005 -23.06422 -22.58239 -21.94655 -21.55815 -21.06601 -20.34543 -19.04410 -17.87309 -16.99994 -16.76940 -16.51426 -16.08844 -16.04576 -15.72870 -15.39057 -15.12758 -15.01145 -14.85546 -14.50582 -14.31964 -14.16744 -14.01448 -13.62735 -13.40035 -13.03723 -12.91047 -12.86477 -12.41672 -12.13036 -11.94679 -11.79272 -11.73488 -11.59021 -11.49456 -11.04164 -10.79062 -10.33246 -10.22191 -9.98204 -9.50879 -9.36885 -9.16209 -8.74550 -2.77833 -1.23986 0.64324 0.98695 1.38090 2.18092 2.40549 2.49873 2.58552 2.64295 2.88075 3.42909 3.60303 3.78041 3.83171 3.89115 4.06938 4.20768 4.26810 4.29881 4.36013 4.40705 4.52944 4.61447 4.64914 4.68981 4.87603 4.97115 5.00409 5.04694 5.13757 5.15752 5.23277 5.26919 5.29831 5.44391 5.47038 5.51434 5.56993 5.76443 5.89328 5.96040 6.00261 6.35732 6.67126 6.83595 7.63531 9.38273 Molecular weight = 311.14amu Principal moments of inertia in cm(-1) A = 0.013062 B = 0.006270 C = 0.004807 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2143.129670 B = 4464.359337 C = 5823.108195 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.504 6.504 2 C 0.681 3.319 3 N -0.661 5.661 4 C 0.215 3.785 5 C -0.130 4.130 6 C 0.008 3.992 7 C -0.118 4.118 8 C 0.196 3.804 9 C 0.156 3.844 10 N -0.453 5.453 11 N -0.328 5.328 12 N -0.620 5.620 13 C 0.102 3.898 14 C -0.122 4.122 15 C -0.116 4.116 16 C -0.118 4.118 17 C 0.181 3.819 18 C -0.012 4.012 19 C 0.073 3.927 20 N -0.333 5.333 21 N -0.251 5.251 22 N -0.242 5.242 23 N -0.429 5.429 24 H 0.409 0.591 25 H 0.165 0.835 26 H 0.194 0.806 27 H 0.202 0.798 28 H 0.059 0.941 29 H 0.084 0.916 30 H 0.098 0.902 31 H 0.077 0.923 32 H 0.091 0.909 33 H 0.056 0.944 34 H 0.081 0.919 35 H 0.083 0.917 36 H 0.034 0.966 37 H 0.066 0.934 38 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.852 2.469 18.707 20.438 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 -0.374 6.374 2 C 0.383 3.617 3 N -0.310 5.310 4 C 0.109 3.891 5 C -0.157 4.157 6 C -0.015 4.015 7 C -0.144 4.144 8 C -0.031 4.031 9 C -0.078 4.078 10 N -0.211 5.211 11 N -0.086 5.086 12 N -0.358 5.358 13 C -0.020 4.020 14 C -0.160 4.160 15 C -0.154 4.154 16 C -0.156 4.156 17 C 0.077 3.923 18 C -0.052 4.052 19 C -0.210 4.210 20 N -0.197 5.197 21 N -0.244 5.244 22 N -0.233 5.233 23 N -0.294 5.294 24 H 0.248 0.752 25 H 0.182 0.818 26 H 0.211 0.789 27 H 0.219 0.781 28 H 0.078 0.922 29 H 0.102 0.898 30 H 0.116 0.884 31 H 0.095 0.905 32 H 0.110 0.890 33 H 0.075 0.925 34 H 0.100 0.900 35 H 0.102 0.898 36 H 0.052 0.948 37 H 0.085 0.915 38 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 8.752 3.936 16.360 18.967 hybrid contribution 0.231 -0.648 -0.112 0.697 sum 8.983 3.288 16.248 18.855 Atomic orbital electron populations 1.91043 1.10996 1.83824 1.51541 1.16123 0.85536 0.80423 0.79574 1.42693 1.10878 1.02702 1.74712 1.17746 0.94550 0.82141 0.94649 1.21308 0.92910 1.00438 1.01060 1.21375 1.00515 0.88956 0.90683 1.22247 0.82409 1.03233 1.06539 1.27298 0.92605 0.92933 0.90291 1.25107 0.92840 0.91197 0.98617 1.87752 1.07893 1.17984 1.07465 1.87903 1.12388 0.95582 1.12747 1.47192 1.07477 1.03856 1.77293 1.21889 0.78509 1.01485 1.00128 1.21885 1.01991 0.94860 0.97290 1.21529 0.93696 0.97349 1.02783 1.21943 0.97540 0.99087 0.97071 1.21009 0.90645 0.82443 0.98242 1.20328 0.93348 1.00666 0.90875 1.25981 1.06849 0.88500 0.99629 1.74957 1.19279 1.21947 1.03553 1.77963 1.19275 1.17029 1.10085 1.77824 1.24055 0.97834 1.23633 1.74519 1.21490 1.32281 1.01106 0.75167 0.81755 0.78866 0.78093 0.92248 0.89755 0.88374 0.90454 0.89022 0.92485 0.90002 0.89796 0.94807 0.91528 0.86045 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 109. 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 -0.50 -20.49 5.44 -3.98 -0.02 -20.51 16 2 C 0.68 23.64 7.54 179.05 1.35 24.99 16 3 N -0.66 -20.06 5.25 -312.14 -1.64 -21.70 16 4 C 0.22 6.56 6.59 40.07 0.26 6.83 16 5 C -0.13 -3.41 8.60 22.02 0.19 -3.22 16 6 C 0.01 0.15 9.83 21.91 0.22 0.36 16 7 C -0.12 -2.18 10.27 23.94 0.25 -1.94 16 8 C 0.20 5.59 7.36 44.12 0.32 5.91 16 9 C 0.16 5.11 7.34 44.51 0.33 5.44 16 10 N -0.45 -16.95 19.00 -42.74 -0.81 -17.77 16 11 N -0.33 -10.61 19.05 -43.27 -0.82 -11.44 16 12 N -0.62 -18.81 2.97 -812.88 -2.42 -21.23 16 13 C 0.10 2.21 6.39 86.36 0.55 2.76 16 14 C -0.12 -1.80 6.08 30.70 0.19 -1.61 16 15 C -0.12 -1.87 5.89 30.65 0.18 -1.69 16 16 C -0.12 -2.53 5.28 30.67 0.16 -2.36 16 17 C 0.18 5.92 2.90 44.98 0.13 6.05 16 18 C -0.01 -0.49 4.90 29.85 0.15 -0.34 16 19 C 0.07 4.03 6.90 138.59 0.96 4.98 16 20 N -0.33 -19.64 8.85 -51.29 -0.45 -20.09 16 21 N -0.25 -16.47 13.47 37.02 0.50 -15.97 16 22 N -0.24 -16.12 13.47 37.02 0.50 -15.62 16 23 N -0.43 -26.65 12.43 -51.29 -0.64 -27.29 16 24 H 0.41 10.73 6.31 -92.71 -0.58 10.14 16 25 H 0.17 4.75 5.66 -2.91 -0.02 4.73 16 26 H 0.19 1.83 8.06 -2.91 -0.02 1.80 16 27 H 0.20 2.09 8.06 -2.91 -0.02 2.07 16 28 H 0.06 1.37 8.14 -2.39 -0.02 1.35 16 29 H 0.08 1.57 5.65 -2.39 -0.01 1.55 16 30 H 0.10 1.01 8.14 -2.39 -0.02 0.99 16 31 H 0.08 1.06 8.14 -2.39 -0.02 1.04 16 32 H 0.09 1.07 8.14 -2.39 -0.02 1.05 16 33 H 0.06 1.02 8.14 -2.39 -0.02 1.00 16 34 H 0.08 1.58 8.14 -2.39 -0.02 1.56 16 35 H 0.08 1.69 8.14 -2.39 -0.02 1.68 16 36 H 0.03 1.33 8.00 -2.39 -0.02 1.31 16 37 H 0.07 2.50 8.01 -2.39 -0.02 2.48 16 38 H 0.12 4.76 5.48 -39.67 -0.22 4.54 16 Total: -1.00 -86.51 308.01 -1.63 -88.14 By element: Atomic # 1 Polarization: 38.36 SS G_CDS: -1.05 Total: 37.31 kcal Atomic # 6 Polarization: 40.93 SS G_CDS: 5.23 Total: 46.16 kcal Atomic # 7 Polarization: -145.31 SS G_CDS: -5.79 Total: -151.10 kcal Atomic # 8 Polarization: -20.49 SS G_CDS: -0.02 Total: -20.51 kcal Total: -86.51 -1.63 -88.14 kcal The number of atoms in the molecule is 38 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. REAL300020232020.mol2 39 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 347.942 kcal (2) G-P(sol) polarization free energy of solvation -86.510 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 261.431 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.631 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.141 kcal (6) G-S(sol) free energy of system = (1) + (5) 259.801 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.97 seconds