Wall clock time and date at job start Fri Jan 17 2020 01:31:17 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 1.21924 * 1 3 3 O 1.21918 * 119.99726 * 2 1 4 4 C 1.50694 * 120.00157 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 0.02562 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 119.99578 * 4 2 1 19 18 C 1.38249 * 119.97486 * 279.73146 * 18 4 2 20 19 C 1.38288 * 120.11034 * 179.76631 * 19 18 4 21 20 C 1.38123 * 120.05544 * 0.50345 * 20 19 18 22 21 C 1.38752 * 119.94437 * 359.74766 * 21 20 19 23 22 O 1.35899 * 120.05381 * 179.97438 * 22 21 20 24 23 C 1.38168 * 119.97014 * 99.99659 * 18 4 2 25 24 H 1.08995 * 109.47841 * 240.00034 * 4 2 1 26 25 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 27 26 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 28 27 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 29 28 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 30 29 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 31 30 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 32 31 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 33 32 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 34 33 H 1.08005 * 119.94001 * 359.97438 * 19 18 4 35 34 H 1.08002 * 119.97113 * 180.23132 * 20 19 18 36 35 H 1.08007 * 120.02561 * 179.77290 * 21 20 19 37 36 H 0.96698 * 114.00032 * 270.02596 * 23 22 21 38 37 H 1.07992 * 120.02860 * 359.96443 * 24 18 4 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 -1.3050 -0.0006 5 7 1.0181 -2.4216 -0.0017 6 1 1.5199 -3.2931 -0.0850 7 1 0.3851 -2.3222 -0.7811 8 6 0.2546 -2.4143 1.2533 9 6 -0.7251 -3.5594 1.2519 10 6 -0.3471 -4.7905 1.7579 11 6 -1.2402 -5.8423 1.7596 12 6 -2.5250 -5.6629 1.2498 13 8 -3.1608 -8.1203 1.7675 14 8 -4.8541 -6.6702 0.7288 15 6 -2.8986 -4.4222 0.7359 16 6 -1.9989 -3.3761 0.7437 17 6 2.8391 -1.3844 -1.2311 18 6 2.2846 -1.7494 -2.4438 19 6 3.0761 -1.8184 -3.5757 20 6 4.4250 -1.5327 -3.4951 21 6 4.9849 -1.1711 -2.2782 22 8 6.3120 -0.8900 -2.1962 23 6 4.1879 -1.0975 -1.1453 24 1 2.5994 -1.3633 0.8893 25 1 -0.2875 -1.4730 1.3433 26 1 0.9385 -2.5217 2.0952 27 1 0.6485 -4.9283 2.1531 28 1 -0.9440 -6.8029 2.1545 29 1 -3.8554 -8.7916 1.7235 30 1 -5.4097 -7.4607 0.7702 31 1 -3.8915 -4.2790 0.3360 32 1 -2.2885 -2.4132 0.3492 33 1 1.2310 -1.9779 -2.5078 34 1 2.6399 -2.1003 -4.5227 35 1 5.0434 -1.5903 -4.3788 36 1 6.8652 -1.6580 -1.9984 37 1 4.6213 -0.8159 -0.1970 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018695747.mol2 38 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 01:31:17 Heat of formation + Delta-G solvation = 48.237628 kcal Electronic energy + Delta-G solvation = -24235.098808 eV Core-core repulsion = 20294.587862 eV Total energy + Delta-G solvation = -3940.510946 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 290.126 amu Computer time = 0.80 seconds Orbital eigenvalues (eV) -42.63680 -41.02917 -40.19768 -38.70615 -37.63326 -35.22313 -33.95240 -33.19267 -32.94117 -32.59483 -32.20699 -30.81980 -28.26036 -26.88611 -24.41771 -23.78031 -23.35528 -22.68106 -21.16872 -19.62360 -19.58309 -18.41272 -17.62453 -17.44002 -16.97270 -16.72898 -16.52111 -16.37522 -16.20769 -15.89950 -15.72076 -15.67277 -15.30725 -15.12444 -14.99170 -14.74453 -14.52655 -13.87415 -13.63304 -13.46918 -13.38827 -12.91114 -12.67566 -12.65303 -11.55115 -11.38700 -11.28026 -10.92902 -10.78654 -10.56598 -10.47648 -10.34931 -10.27689 -9.80395 -9.53670 -6.65870 -2.91174 -0.95068 -0.42619 0.01788 0.23292 1.03879 1.85250 2.38719 2.54527 2.72630 2.75362 2.89561 3.08696 3.18279 3.21510 3.28636 3.47107 3.52793 3.72406 3.85817 3.93203 4.06137 4.15550 4.21170 4.26697 4.34245 4.42553 4.52553 4.55137 4.57219 4.71982 4.76217 4.89035 4.90734 5.02322 5.20430 5.32831 5.38276 5.75293 6.30779 6.48962 6.83355 7.81722 7.99708 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.482 3.518 3 O -0.706 6.706 4 C 0.039 3.961 5 N -0.467 5.467 6 H 0.446 0.554 7 H 0.432 0.568 8 C 0.041 3.959 9 C -0.101 4.101 10 C -0.008 4.008 11 C -0.108 4.108 12 C 0.333 3.667 13 O -0.740 6.740 14 O -0.751 6.751 15 C -0.116 4.116 16 C -0.025 4.025 17 C -0.088 4.088 18 C -0.133 4.133 19 C -0.099 4.099 20 C -0.150 4.150 21 C 0.097 3.903 22 O -0.515 6.515 23 C -0.126 4.126 24 H 0.178 0.822 25 H 0.143 0.857 26 H 0.186 0.814 27 H 0.236 0.764 28 H 0.182 0.818 29 H 0.335 0.665 30 H 0.333 0.667 31 H 0.168 0.832 32 H 0.197 0.803 33 H 0.155 0.845 34 H 0.152 0.848 35 H 0.137 0.863 36 H 0.412 0.588 37 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.663 -8.772 1.171 12.384 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 -0.608 6.608 2 C 0.317 3.683 3 O -0.620 6.620 4 C -0.068 4.068 5 N 0.038 4.962 6 H 0.283 0.717 7 H 0.266 0.734 8 C -0.080 4.080 9 C -0.102 4.102 10 C -0.025 4.025 11 C -0.125 4.125 12 C 0.327 3.673 13 O -0.571 6.571 14 O -0.582 6.582 15 C -0.133 4.133 16 C -0.042 4.042 17 C -0.088 4.088 18 C -0.151 4.151 19 C -0.117 4.117 20 C -0.169 4.169 21 C 0.053 3.947 22 O -0.329 6.329 23 C -0.145 4.145 24 H 0.196 0.804 25 H 0.161 0.839 26 H 0.203 0.797 27 H 0.253 0.747 28 H 0.199 0.801 29 H 0.170 0.830 30 H 0.168 0.832 31 H 0.185 0.815 32 H 0.214 0.786 33 H 0.172 0.828 34 H 0.170 0.830 35 H 0.155 0.845 36 H 0.272 0.728 37 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 9.345 -6.428 1.295 11.416 hybrid contribution -1.803 -2.520 -0.431 3.128 sum 7.542 -8.949 0.864 11.735 Atomic orbital electron populations 1.90742 1.17337 1.89818 1.62946 1.18553 0.86271 0.86933 0.76566 1.90900 1.74351 1.35401 1.61323 1.22955 0.92550 0.89465 1.01832 1.43732 1.17224 1.16950 1.18332 0.71744 0.73396 1.22744 0.97154 1.00889 0.87233 1.20175 0.94817 0.94903 1.00282 1.21907 0.99955 0.85783 0.94872 1.22137 0.86152 1.04658 0.99580 1.29103 0.70967 0.60447 1.06774 1.93364 1.36616 1.37815 1.89340 1.93393 1.42800 1.32540 1.89509 1.21923 1.04960 0.86139 1.00280 1.21707 0.90123 0.96594 0.95810 1.19144 0.92946 1.02796 0.93960 1.21274 1.00922 1.01277 0.91646 1.21318 0.92756 0.97874 0.99719 1.21815 0.97103 0.99974 0.97958 1.18663 0.84731 0.98377 0.92949 1.84841 1.14902 1.39532 1.93635 1.21360 0.93664 0.99984 0.99495 0.80440 0.83898 0.79690 0.74749 0.80130 0.82993 0.83192 0.81491 0.78569 0.82781 0.83020 0.84532 0.72805 0.84335 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 O -0.69 -7.41 14.78 19.04 0.28 -7.13 16 2 C 0.48 3.94 7.00 71.23 0.50 4.44 16 3 O -0.71 -17.66 17.87 19.06 0.34 -17.32 16 4 C 0.04 -0.54 2.53 43.42 0.11 -0.44 16 5 N -0.47 13.84 1.25 -503.39 -0.63 13.21 16 6 H 0.45 -18.24 8.59 -89.69 -0.77 -19.01 16 7 H 0.43 -12.64 6.72 -89.70 -0.60 -13.24 16 8 C 0.04 -1.21 5.11 85.56 0.44 -0.78 16 9 C -0.10 2.90 5.36 -19.80 -0.11 2.79 16 10 C -0.01 0.24 9.68 22.24 0.22 0.46 16 11 C -0.11 1.83 9.75 22.48 0.22 2.05 16 12 C 0.33 -1.99 9.80 22.82 0.22 -1.77 16 13 O -0.74 -12.21 17.25 -127.47 -2.20 -14.40 16 14 O -0.75 -13.93 17.25 -127.47 -2.20 -16.13 16 15 C -0.12 1.40 9.75 22.48 0.22 1.62 16 16 C -0.02 0.54 9.68 22.24 0.22 0.75 16 17 C -0.09 0.81 4.74 -19.88 -0.09 0.72 16 18 C -0.13 1.47 9.30 22.28 0.21 1.68 16 19 C -0.10 0.78 10.04 22.25 0.22 1.01 16 20 C -0.15 0.61 9.99 22.37 0.22 0.84 16 21 C 0.10 -0.21 6.70 22.51 0.15 -0.05 16 22 O -0.52 0.83 13.50 -92.41 -1.25 -0.42 16 23 C -0.13 0.56 9.61 22.37 0.21 0.77 16 24 H 0.18 -3.60 7.95 -2.39 -0.02 -3.62 16 25 H 0.14 -2.77 5.59 -2.39 -0.01 -2.78 16 26 H 0.19 -6.94 8.06 -2.39 -0.02 -6.96 16 27 H 0.24 -9.52 8.06 -2.91 -0.02 -9.54 16 28 H 0.18 -2.67 7.77 -2.91 -0.02 -2.70 16 29 H 0.34 4.73 8.90 -74.06 -0.66 4.08 16 30 H 0.33 5.23 8.90 -74.05 -0.66 4.57 16 31 H 0.17 -1.28 7.77 -2.91 -0.02 -1.30 16 32 H 0.20 -4.58 8.06 -2.90 -0.02 -4.61 16 33 H 0.15 -2.84 6.72 -2.91 -0.02 -2.86 16 34 H 0.15 -1.80 8.06 -2.91 -0.02 -1.82 16 35 H 0.14 -0.74 8.06 -2.91 -0.02 -0.77 16 36 H 0.41 -5.16 9.06 -74.06 -0.67 -5.83 16 37 H 0.14 -0.75 8.04 -2.91 -0.02 -0.78 16 Total: 0.00 -88.97 327.26 -6.29 -95.26 By element: Atomic # 1 Polarization: -63.56 SS G_CDS: -3.60 Total: -67.16 kcal Atomic # 6 Polarization: 11.13 SS G_CDS: 2.96 Total: 14.09 kcal Atomic # 7 Polarization: 13.84 SS G_CDS: -0.63 Total: 13.21 kcal Atomic # 8 Polarization: -50.38 SS G_CDS: -5.02 Total: -55.40 kcal Total: -88.97 -6.29 -95.26 kcal The number of atoms in the molecule is 37 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. REAL300018695747.mol2 38 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 143.502 kcal (2) G-P(sol) polarization free energy of solvation -88.973 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 54.530 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.292 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.265 kcal (6) G-S(sol) free energy of system = (1) + (5) 48.238 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.80 seconds