Wall clock time and date at job start Thu Jan 16 2020 22:44:05 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 1.21918 * 1 3 3 O 1.21923 * 119.99685 * 2 1 4 4 C 1.50696 * 120.00715 * 179.97438 * 2 1 3 5 5 N 1.46900 * 109.47598 * 210.00119 * 4 2 1 6 6 H 1.00898 * 109.47434 * 185.00182 * 5 4 2 7 7 H 1.00903 * 109.46717 * 305.00236 * 5 4 2 8 8 C 1.46892 * 109.47138 * 64.99473 * 5 4 2 9 9 C 1.50702 * 109.47457 * 180.02562 * 8 5 4 10 10 C 1.38372 * 119.87850 * 269.73266 * 9 8 5 11 11 C 1.37973 * 120.11969 * 179.76536 * 10 9 8 12 12 C 1.39390 * 119.87653 * 0.52254 * 11 10 9 13 Xx 1.56998 * 120.11870 * 179.70681 * 12 11 10 14 13 O 1.41999 * 120.00056 * 180.02562 * 13 12 11 15 14 O 1.41998 * 120.00419 * 0.02562 * 13 12 11 16 15 C 1.39383 * 119.76090 * 359.72610 * 12 11 10 17 16 C 1.37982 * 119.87456 * 0.02562 * 16 12 11 18 17 C 1.50700 * 109.47358 * 89.99524 * 4 2 1 19 18 C 1.36082 * 119.50594 * 260.00438 * 18 4 2 20 19 C 1.40557 * 119.65488 * 179.71877 * 19 18 4 21 20 C 1.40491 * 121.29518 * 180.27717 * 20 19 18 22 21 C 1.36131 * 119.65326 * 179.97438 * 21 20 19 23 22 C 1.39326 * 120.99096 * 0.02562 * 22 21 20 24 23 C 1.36122 * 120.98750 * 359.97438 * 23 22 21 25 24 C 1.40501 * 119.65448 * 0.02562 * 24 23 22 26 25 C 1.40548 * 121.28487 * 180.02562 * 25 24 23 27 26 C 1.36095 * 119.65207 * 179.97438 * 26 25 24 28 27 H 1.09006 * 109.46920 * 330.00008 * 4 2 1 29 28 H 1.09005 * 109.47658 * 300.00296 * 8 5 4 30 29 H 1.09001 * 109.47282 * 60.00478 * 8 5 4 31 30 H 1.07995 * 119.93474 * 0.02562 * 10 9 8 32 31 H 1.08003 * 120.05932 * 180.23739 * 11 10 9 33 32 H 0.96698 * 114.00409 * 179.97438 * 14 13 12 34 33 H 0.96697 * 114.00427 * 180.02562 * 15 13 12 35 34 H 1.07997 * 120.06700 * 180.02562 * 16 12 11 36 35 H 1.08003 * 119.94046 * 180.02562 * 17 16 12 37 36 H 1.08002 * 120.17555 * 0.02562 * 19 18 4 38 37 H 1.07998 * 120.17564 * 359.96402 * 21 20 19 39 38 H 1.08002 * 119.50429 * 179.97438 * 22 21 20 40 39 H 1.08003 * 119.50569 * 179.97438 * 23 22 21 41 40 H 1.08002 * 120.17294 * 179.97438 * 24 23 22 42 41 H 1.07998 * 120.17726 * 359.96005 * 26 25 24 43 42 H 1.07993 * 119.50195 * 180.02562 * 27 26 25 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 1.8287 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 7 3.2564 -1.1290 0.6930 6 1 3.7961 -1.9785 0.6221 7 1 3.7668 -0.3698 0.2673 8 6 3.0111 -0.8212 2.1082 9 6 4.3279 -0.6400 2.8185 10 6 4.9491 -1.7275 3.4067 11 6 6.1571 -1.5682 4.0541 12 6 6.7462 -0.3068 4.1243 13 8 8.7149 1.1684 4.9360 14 8 8.7598 -1.2330 5.4654 15 6 6.1134 0.7861 3.5345 16 6 4.9081 0.6144 2.8852 17 6 2.2240 -1.7407 -1.4200 18 6 1.4226 -2.6856 -1.9828 19 6 1.6503 -3.0900 -3.3096 20 6 0.8407 -4.0584 -3.9265 21 6 1.0910 -4.4249 -5.2134 22 6 2.1403 -3.8542 -5.9307 23 6 2.9453 -2.9132 -5.3657 24 6 2.7178 -2.5094 -4.0393 25 6 3.5275 -1.5403 -3.4223 26 6 3.2769 -1.1735 -2.1359 27 1 1.3838 -2.0645 0.5148 28 1 2.4281 0.0967 2.1848 29 1 2.4597 -1.6412 2.5682 30 1 4.4897 -2.7035 3.3553 31 1 6.6431 -2.4184 4.5095 32 1 9.5563 1.1856 5.4121 33 1 9.5976 -1.0185 5.8980 34 1 6.5656 1.7655 3.5856 35 1 4.4171 1.4604 2.4274 36 1 0.6127 -3.1189 -1.4148 37 1 0.0241 -4.5098 -3.3826 38 1 0.4674 -5.1699 -5.6852 39 1 2.3175 -4.1631 -6.9504 40 1 3.7552 -2.4797 -5.9338 41 1 4.3443 -1.0892 -3.9661 42 1 3.9003 -0.4284 -1.6644 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 REAL300018001633.mol2 43 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 22:44:05 Heat of formation + Delta-G solvation = 109.806778 kcal Electronic energy + Delta-G solvation = -27947.735352 eV Core-core repulsion = 23788.360397 eV Total energy + Delta-G solvation = -4159.374955 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.142 amu Computer time = 3.63 seconds Orbital eigenvalues (eV) -42.67649 -41.30119 -40.58069 -38.74199 -37.43618 -35.20792 -34.05709 -33.48529 -33.17528 -32.96513 -32.60810 -31.59599 -30.50431 -28.10662 -26.90543 -24.49272 -24.43624 -23.66479 -22.97765 -22.73272 -21.20948 -19.57862 -19.10695 -18.30457 -18.09110 -17.35687 -17.14927 -16.91523 -16.54284 -16.25558 -16.07361 -15.85765 -15.71120 -15.61246 -15.33900 -15.32325 -15.01143 -14.72063 -14.59551 -14.47344 -14.30820 -14.17182 -13.73508 -13.60671 -13.46970 -12.73477 -12.69787 -12.40872 -12.06225 -11.79917 -11.40031 -11.29219 -11.03707 -10.94317 -10.80746 -10.59738 -10.42799 -10.28882 -10.18114 -9.49299 -8.87446 -6.66808 -2.93186 -0.98300 -0.50317 -0.44860 -0.11922 0.92756 1.09240 1.79980 1.90977 2.46364 2.62336 2.71279 2.95578 3.05034 3.06981 3.17629 3.25531 3.35478 3.49187 3.63329 3.77578 3.82621 3.90846 3.98027 4.01111 4.19164 4.23930 4.25626 4.29228 4.35571 4.37377 4.44566 4.46957 4.52306 4.53303 4.62625 4.80980 4.82242 4.93325 4.98336 5.07003 5.18449 5.21081 5.32843 5.56429 5.57906 5.80183 6.00054 6.29867 6.48093 7.84054 7.98421 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.483 3.517 3 O -0.696 6.696 4 C 0.040 3.960 5 N -0.472 5.472 6 H 0.447 0.553 7 H 0.433 0.567 8 C 0.050 3.950 9 C -0.105 4.105 10 C -0.006 4.006 11 C -0.108 4.108 12 C 0.334 3.666 13 O -0.750 6.750 14 O -0.738 6.738 15 C -0.115 4.115 16 C -0.025 4.025 17 C -0.110 4.110 18 C -0.076 4.076 19 C -0.073 4.073 20 C -0.115 4.115 21 C -0.125 4.125 22 C -0.120 4.120 23 C -0.121 4.121 24 C -0.066 4.066 25 C -0.103 4.103 26 C -0.121 4.121 27 H 0.177 0.823 28 H 0.128 0.872 29 H 0.191 0.809 30 H 0.237 0.763 31 H 0.182 0.818 32 H 0.334 0.666 33 H 0.335 0.665 34 H 0.169 0.831 35 H 0.197 0.803 36 H 0.148 0.852 37 H 0.144 0.856 38 H 0.141 0.859 39 H 0.140 0.860 40 H 0.144 0.856 41 H 0.149 0.851 42 H 0.150 0.850 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.415 -11.814 -1.659 12.013 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 -0.621 6.621 2 C 0.318 3.682 3 O -0.613 6.613 4 C -0.067 4.067 5 N 0.031 4.969 6 H 0.284 0.716 7 H 0.268 0.732 8 C -0.072 4.072 9 C -0.105 4.105 10 C -0.023 4.023 11 C -0.125 4.125 12 C 0.328 3.672 13 O -0.582 6.582 14 O -0.570 6.570 15 C -0.133 4.133 16 C -0.043 4.043 17 C -0.111 4.111 18 C -0.094 4.094 19 C -0.073 4.073 20 C -0.133 4.133 21 C -0.143 4.143 22 C -0.138 4.138 23 C -0.139 4.139 24 C -0.066 4.066 25 C -0.120 4.120 26 C -0.139 4.139 27 H 0.194 0.806 28 H 0.146 0.854 29 H 0.209 0.791 30 H 0.253 0.747 31 H 0.199 0.801 32 H 0.168 0.832 33 H 0.170 0.830 34 H 0.186 0.814 35 H 0.214 0.786 36 H 0.166 0.834 37 H 0.162 0.838 38 H 0.158 0.842 39 H 0.158 0.842 40 H 0.162 0.838 41 H 0.167 0.833 42 H 0.167 0.833 Dipole moment (debyes) X Y Z Total from point charges -0.460 -11.599 -2.253 11.825 hybrid contribution 2.774 0.753 0.890 3.009 sum 2.314 -10.846 -1.363 11.174 Atomic orbital electron populations 1.90882 1.19781 1.89798 1.61656 1.18529 0.86326 0.86770 0.76619 1.90808 1.73232 1.34660 1.62561 1.23115 0.84920 1.05912 0.92712 1.43836 1.16338 1.22021 1.14682 0.71601 0.73195 1.22543 0.95235 1.11934 0.77445 1.20132 0.96080 0.93363 1.00948 1.21886 0.87017 1.02536 0.90830 1.22136 0.94572 0.95426 1.00347 1.29092 0.50566 0.95959 0.91561 1.93390 1.41535 1.43754 1.79510 1.93363 1.41901 1.40960 1.80796 1.21905 0.93979 1.00774 0.96610 1.21690 0.88144 1.00368 0.94087 1.19013 0.98811 0.98500 0.94778 1.21096 0.98317 0.95960 0.94053 1.18311 0.96351 0.97991 0.94667 1.21360 0.99270 0.96716 0.95921 1.21235 0.97960 1.00282 0.94801 1.21254 0.95040 0.96415 1.01095 1.21368 1.00579 0.97886 0.94059 1.18479 0.95907 0.97367 0.94882 1.21280 0.99473 0.95990 0.95285 1.20852 0.98075 0.99447 0.95514 0.80622 0.85371 0.79140 0.74680 0.80065 0.83161 0.82952 0.81422 0.78588 0.83425 0.83810 0.84165 0.84195 0.83837 0.83341 0.83260 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 -0.71 -17.03 18.00 19.06 0.34 -16.69 16 2 C 0.48 4.36 6.08 71.23 0.43 4.80 16 3 O -0.70 -9.75 16.46 19.05 0.31 -9.44 16 4 C 0.04 -0.52 2.50 43.42 0.11 -0.41 16 5 N -0.47 13.39 1.27 -503.38 -0.64 12.75 16 6 H 0.45 -17.61 8.59 -89.70 -0.77 -18.38 16 7 H 0.43 -11.77 6.42 -89.69 -0.58 -12.34 16 8 C 0.05 -1.48 5.21 85.56 0.45 -1.03 16 9 C -0.10 2.99 5.36 -19.80 -0.11 2.88 16 10 C -0.01 0.17 9.68 22.24 0.22 0.38 16 11 C -0.11 1.81 9.75 22.48 0.22 2.03 16 12 C 0.33 -1.96 9.80 22.82 0.22 -1.73 16 13 O -0.75 -13.99 17.25 -127.47 -2.20 -16.19 16 14 O -0.74 -12.26 17.25 -127.47 -2.20 -14.45 16 15 C -0.12 1.38 9.75 22.49 0.22 1.60 16 16 C -0.03 0.55 9.68 22.24 0.22 0.77 16 17 C -0.11 0.90 4.80 -20.09 -0.10 0.80 16 18 C -0.08 0.33 9.36 22.33 0.21 0.54 16 19 C -0.07 0.05 5.74 -21.30 -0.12 -0.07 16 20 C -0.11 0.18 9.77 22.33 0.22 0.40 16 21 C -0.12 0.26 9.95 22.04 0.22 0.47 16 22 C -0.12 0.25 9.95 22.04 0.22 0.47 16 23 C -0.12 0.22 9.77 22.33 0.22 0.44 16 24 C -0.07 0.06 5.74 -21.30 -0.12 -0.06 16 25 C -0.10 0.53 9.77 22.33 0.22 0.74 16 26 C -0.12 1.05 9.20 22.05 0.20 1.26 16 27 H 0.18 -3.36 7.90 -2.38 -0.02 -3.38 16 28 H 0.13 -2.67 6.67 -2.38 -0.02 -2.68 16 29 H 0.19 -7.15 8.05 -2.39 -0.02 -7.17 16 30 H 0.24 -9.48 8.06 -2.91 -0.02 -9.51 16 31 H 0.18 -2.66 7.77 -2.91 -0.02 -2.68 16 32 H 0.33 5.26 8.90 -74.06 -0.66 4.60 16 33 H 0.34 4.76 8.90 -74.06 -0.66 4.10 16 34 H 0.17 -1.27 7.77 -2.91 -0.02 -1.29 16 35 H 0.20 -4.63 8.06 -2.91 -0.02 -4.65 16 36 H 0.15 -1.10 8.00 -2.91 -0.02 -1.13 16 37 H 0.14 -0.79 8.06 -2.91 -0.02 -0.81 16 38 H 0.14 -0.82 8.06 -2.91 -0.02 -0.84 16 39 H 0.14 -0.83 8.06 -2.91 -0.02 -0.85 16 40 H 0.14 -0.84 8.06 -2.91 -0.02 -0.87 16 41 H 0.15 -1.33 8.06 -2.91 -0.02 -1.35 16 42 H 0.15 -2.27 6.67 -2.91 -0.02 -2.29 16 Total: 0.00 -87.03 364.13 -4.21 -91.24 By element: Atomic # 1 Polarization: -58.54 SS G_CDS: -2.97 Total: -61.51 kcal Atomic # 6 Polarization: 11.15 SS G_CDS: 3.14 Total: 14.29 kcal Atomic # 7 Polarization: 13.39 SS G_CDS: -0.64 Total: 12.75 kcal Atomic # 8 Polarization: -53.03 SS G_CDS: -3.74 Total: -56.77 kcal Total: -87.03 -4.21 -91.24 kcal The number of atoms in the molecule is 42 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. REAL300018001633.mol2 43 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 201.050 kcal (2) G-P(sol) polarization free energy of solvation -87.032 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 114.019 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.212 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.244 kcal (6) G-S(sol) free energy of system = (1) + (5) 109.807 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.64 seconds