Wall clock time and date at job start Thu Jan 16 2020 22:44:10 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 22:44:10 Heat of formation + Delta-G solvation = 138.028878 kcal Electronic energy + Delta-G solvation = -27946.511550 eV Core-core repulsion = 23788.360397 eV Total energy + Delta-G solvation = -4158.151153 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 = 1.12 seconds Orbital eigenvalues (eV) -43.07045 -41.57751 -40.78135 -38.54217 -37.66290 -34.65234 -34.30165 -33.74757 -33.39134 -33.16490 -32.60742 -31.84875 -30.69037 -28.38680 -27.39095 -24.92762 -24.67274 -23.85008 -23.23146 -23.07113 -21.45087 -19.88978 -19.53237 -18.58194 -18.38236 -17.58477 -17.43048 -17.28235 -16.88887 -16.84825 -16.03289 -15.90259 -15.71919 -15.68913 -15.56683 -15.10839 -15.05358 -14.99140 -14.76478 -14.64851 -14.50409 -14.38660 -14.26323 -14.10346 -13.73720 -13.24126 -12.93748 -12.56000 -12.25252 -11.99362 -11.45607 -11.30698 -11.26446 -11.24235 -11.17086 -10.07846 -10.06010 -9.96327 -9.80824 -9.47439 -8.99318 -6.40853 -3.27407 -1.34587 -0.94613 -0.67143 -0.28385 0.39748 0.90950 1.36238 1.71019 1.86849 2.25404 2.38539 2.51733 2.66378 2.71318 2.84757 2.88036 2.91531 3.04627 3.22130 3.42659 3.50732 3.61133 3.62309 3.67245 3.75624 3.81461 3.84594 3.89191 3.90841 4.00156 4.07567 4.10734 4.13795 4.22343 4.31582 4.33473 4.43357 4.59693 4.75724 4.88010 4.98629 5.03039 5.14452 5.42232 5.42983 5.61146 5.83215 6.34982 6.53655 8.18071 8.42691 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.628 6.628 2 C 0.498 3.502 3 O -0.663 6.663 4 C -0.006 4.006 5 N -0.485 5.485 6 H 0.412 0.588 7 H 0.428 0.572 8 C 0.047 3.953 9 C -0.143 4.143 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.646 6.646 14 O -0.654 6.654 15 C -0.106 4.106 16 C -0.045 4.045 17 C -0.107 4.107 18 C -0.065 4.065 19 C -0.051 4.051 20 C -0.102 4.102 21 C -0.112 4.112 22 C -0.108 4.108 23 C -0.108 4.108 24 C -0.046 4.046 25 C -0.088 4.088 26 C -0.122 4.122 27 H 0.140 0.860 28 H 0.155 0.845 29 H 0.141 0.859 30 H 0.171 0.829 31 H 0.178 0.822 32 H 0.342 0.658 33 H 0.341 0.659 34 H 0.180 0.820 35 H 0.179 0.821 36 H 0.137 0.863 37 H 0.131 0.869 38 H 0.127 0.873 39 H 0.127 0.873 40 H 0.131 0.869 41 H 0.135 0.865 42 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.361 -9.130 -0.363 10.124 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 -0.537 6.537 2 C 0.326 3.674 3 O -0.578 6.578 4 C -0.112 4.112 5 N 0.023 4.977 6 H 0.243 0.757 7 H 0.264 0.736 8 C -0.075 4.075 9 C -0.144 4.144 10 C -0.072 4.072 11 C -0.127 4.127 12 C 0.316 3.684 13 O -0.476 6.476 14 O -0.483 6.483 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.108 4.108 18 C -0.083 4.083 19 C -0.051 4.051 20 C -0.120 4.120 21 C -0.130 4.130 22 C -0.126 4.126 23 C -0.126 4.126 24 C -0.047 4.047 25 C -0.106 4.106 26 C -0.140 4.140 27 H 0.158 0.842 28 H 0.173 0.827 29 H 0.159 0.841 30 H 0.188 0.812 31 H 0.196 0.804 32 H 0.178 0.822 33 H 0.177 0.823 34 H 0.197 0.803 35 H 0.196 0.804 36 H 0.154 0.846 37 H 0.149 0.851 38 H 0.145 0.855 39 H 0.145 0.855 40 H 0.148 0.852 41 H 0.152 0.848 42 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges 2.505 -8.878 -0.916 9.270 hybrid contribution 2.439 -0.022 0.848 2.582 sum 4.944 -8.900 -0.068 10.181 Atomic orbital electron populations 1.90918 1.15821 1.87641 1.59355 1.17861 0.86962 0.84018 0.78532 1.90850 1.73085 1.31196 1.62658 1.24424 0.82847 1.11753 0.92140 1.44182 1.18539 1.19806 1.15161 0.75717 0.73628 1.22437 0.96382 1.10802 0.77926 1.20064 0.96668 0.94550 1.03110 1.21204 0.90943 1.00119 0.94977 1.21653 0.93699 0.97536 0.99783 1.28969 0.58577 0.92566 0.88309 1.93453 1.41891 1.32614 1.79611 1.93445 1.41868 1.33078 1.79922 1.21750 0.93064 1.01769 0.95794 1.21430 0.90827 0.98303 0.95708 1.18892 0.99002 0.98889 0.94009 1.20871 0.97877 0.95254 0.94335 1.18036 0.95874 0.97397 0.93766 1.21099 0.98807 0.96547 0.95542 1.20976 0.97606 0.99823 0.94576 1.20989 0.94962 0.96311 1.00323 1.21097 1.00022 0.97661 0.93808 1.18171 0.95388 0.96678 0.94420 1.21010 0.99056 0.96066 0.94484 1.20490 0.98082 0.99611 0.95812 0.84249 0.82718 0.84071 0.81206 0.80436 0.82208 0.82297 0.80280 0.80420 0.84558 0.85064 0.85454 0.85495 0.85157 0.84760 0.86114 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.63 -7.72 18.00 -20.22 -0.36 -8.09 16 2 C 0.50 2.83 6.08 36.00 0.22 3.04 16 3 O -0.66 -5.25 16.46 -20.23 -0.33 -5.58 16 4 C -0.01 0.02 2.50 -70.02 -0.17 -0.15 16 5 N -0.48 5.24 1.27 -110.46 -0.14 5.10 16 6 H 0.41 -6.33 8.59 -39.29 -0.34 -6.67 16 7 H 0.43 -4.51 6.42 -39.29 -0.25 -4.76 16 8 C 0.05 -0.52 5.21 -4.98 -0.03 -0.54 16 9 C -0.14 1.56 5.36 -104.52 -0.56 1.00 16 10 C -0.05 0.59 9.68 -39.63 -0.38 0.21 16 11 C -0.11 0.74 9.75 -39.25 -0.38 0.35 16 12 C 0.33 -1.02 9.80 -38.73 -0.38 -1.40 16 13 O -0.65 -3.42 17.25 -57.73 -1.00 -4.42 16 14 O -0.65 -3.30 17.25 -57.73 -1.00 -4.29 16 15 C -0.11 0.60 9.75 -39.25 -0.38 0.22 16 16 C -0.04 0.39 9.68 -39.63 -0.38 0.01 16 17 C -0.11 0.24 4.80 -104.97 -0.50 -0.27 16 18 C -0.06 0.06 9.36 -39.48 -0.37 -0.31 16 19 C -0.05 -0.01 5.74 -106.83 -0.61 -0.62 16 20 C -0.10 0.05 9.77 -39.49 -0.39 -0.33 16 21 C -0.11 0.10 9.95 -39.93 -0.40 -0.30 16 22 C -0.11 0.10 9.95 -39.94 -0.40 -0.29 16 23 C -0.11 0.08 9.77 -39.49 -0.39 -0.31 16 24 C -0.05 0.00 5.74 -106.83 -0.61 -0.61 16 25 C -0.09 0.14 9.77 -39.48 -0.39 -0.25 16 26 C -0.12 0.33 9.20 -39.92 -0.37 -0.04 16 27 H 0.14 -0.85 7.90 -51.93 -0.41 -1.26 16 28 H 0.15 -1.18 6.67 -51.93 -0.35 -1.53 16 29 H 0.14 -1.92 8.05 -51.93 -0.42 -2.34 16 30 H 0.17 -2.45 8.06 -52.49 -0.42 -2.87 16 31 H 0.18 -1.09 7.77 -52.48 -0.41 -1.50 16 32 H 0.34 1.00 8.90 45.56 0.41 1.41 16 33 H 0.34 0.96 8.90 45.56 0.41 1.37 16 34 H 0.18 -0.86 7.77 -52.49 -0.41 -1.27 16 35 H 0.18 -1.73 8.06 -52.48 -0.42 -2.15 16 36 H 0.14 -0.32 8.00 -52.49 -0.42 -0.74 16 37 H 0.13 -0.31 8.06 -52.49 -0.42 -0.73 16 38 H 0.13 -0.35 8.06 -52.49 -0.42 -0.77 16 39 H 0.13 -0.36 8.06 -52.48 -0.42 -0.78 16 40 H 0.13 -0.35 8.06 -52.49 -0.42 -0.77 16 41 H 0.13 -0.47 8.06 -52.49 -0.42 -0.90 16 42 H 0.12 -0.64 6.67 -52.49 -0.35 -0.99 16 LS Contribution 364.13 15.07 5.49 5.49 Total: 0.00 -29.93 364.13 -9.71 -39.64 By element: Atomic # 1 Polarization: -21.76 SS G_CDS: -5.50 Total: -27.26 kcal Atomic # 6 Polarization: 6.29 SS G_CDS: -6.87 Total: -0.59 kcal Atomic # 7 Polarization: 5.24 SS G_CDS: -0.14 Total: 5.10 kcal Atomic # 8 Polarization: -19.70 SS G_CDS: -2.69 Total: -22.38 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -29.93 -9.71 -39.64 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 177.668 kcal (2) G-P(sol) polarization free energy of solvation -29.925 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 147.743 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.714 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.639 kcal (6) G-S(sol) free energy of system = (1) + (5) 138.029 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.12 seconds