Wall clock time and date at job start Fri Jan 17 2020 01:23:07 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 1.21920 * 1 3 3 O 1.21930 * 119.99966 * 2 1 4 4 C 1.50697 * 120.00330 * 179.97438 * 2 1 3 5 5 C 1.53321 * 109.93646 * 240.25709 * 4 2 1 6 6 C 1.54381 * 108.17813 * 177.85827 * 5 4 2 7 7 C 1.53150 * 109.17686 * 359.86007 * 6 5 4 8 8 C 1.52998 * 109.76806 * 181.31256 * 7 6 5 9 9 N 1.46898 * 109.47549 * 60.09869 * 8 7 6 10 10 H 1.00901 * 109.47164 * 300.00791 * 9 8 7 11 11 H 1.00900 * 109.46521 * 60.00305 * 9 8 7 12 12 C 1.46897 * 109.47133 * 179.97438 * 9 8 7 13 13 C 1.50704 * 109.46906 * 180.02562 * 12 9 8 14 14 C 1.38369 * 119.87979 * 269.72596 * 13 12 9 15 15 C 1.37975 * 120.12160 * 179.76590 * 14 13 12 16 16 C 1.39389 * 119.87376 * 0.52905 * 15 14 13 17 Xx 1.57005 * 120.11647 * 179.69928 * 16 15 14 18 17 O 1.41999 * 119.99810 * 180.02562 * 17 16 15 19 18 O 1.41996 * 120.00129 * 0.02732 * 17 16 15 20 19 C 1.39384 * 119.76239 * 359.72801 * 16 15 14 21 20 C 1.37975 * 119.87578 * 359.97438 * 20 16 15 22 21 C 1.53146 * 109.22939 * 61.18408 * 7 6 5 23 22 C 1.53222 * 109.03250 * 299.12773 * 22 7 6 24 23 O 1.42935 * 109.36759 * 301.52072 * 7 6 5 25 24 C 1.42920 * 114.21398 * 59.79051 * 24 7 6 26 25 H 1.09001 * 109.58642 * 297.05089 * 5 4 2 27 26 H 1.08997 * 109.58698 * 57.33863 * 5 4 2 28 27 H 1.09004 * 109.21787 * 240.10176 * 6 5 4 29 28 H 1.09005 * 109.72222 * 119.92170 * 6 5 4 30 29 H 1.08995 * 109.47056 * 180.10436 * 8 7 6 31 30 H 1.09000 * 109.47040 * 300.10063 * 8 7 6 32 31 H 1.08998 * 109.47045 * 299.99995 * 12 9 8 33 32 H 1.09000 * 109.47224 * 60.00336 * 12 9 8 34 33 H 1.07997 * 119.93693 * 0.02562 * 14 13 12 35 34 H 1.07999 * 120.05762 * 180.23581 * 15 14 13 36 35 H 0.96703 * 113.99991 * 180.02562 * 18 17 16 37 36 H 0.96704 * 114.00057 * 179.97438 * 19 17 16 38 37 H 1.07996 * 120.06391 * 180.02562 * 20 16 15 39 38 H 1.08000 * 119.94278 * 180.02562 * 21 20 16 40 39 H 1.09001 * 109.54240 * 58.98707 * 22 7 6 41 40 H 1.09001 * 109.54460 * 179.25725 * 22 7 6 42 41 H 1.09008 * 109.58719 * 239.84094 * 23 22 7 43 42 H 1.08997 * 109.70571 * 119.48993 * 23 22 7 44 43 H 1.09004 * 109.50695 * 119.93685 * 25 24 7 45 44 H 1.09004 * 109.50308 * 240.06420 * 25 24 7 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 1.9728 -1.3050 0.0006 5 6 2.8534 -1.3996 1.2521 6 6 3.5631 -2.7706 1.2391 7 6 3.1356 -3.5466 -0.0101 8 6 3.8063 -4.9217 -0.0199 9 7 3.4036 -5.6716 1.1772 10 1 3.6868 -5.1650 2.0026 11 1 2.4011 -5.7864 1.1806 12 6 4.0471 -6.9920 1.1674 13 6 3.6334 -7.7616 2.3953 14 6 4.3837 -7.6662 3.5540 15 6 4.0068 -8.3648 4.6825 16 6 2.8740 -9.1764 4.6506 17 8 1.2898 -10.8060 5.8938 18 8 3.2089 -9.8791 7.1214 19 6 2.1249 -9.2731 3.4791 20 6 2.5076 -8.5652 2.3583 21 6 3.5537 -2.7635 -1.2581 22 6 2.8536 -1.4006 -1.2507 23 8 1.7153 -3.7074 -0.0053 24 6 0.9862 -2.4782 0.0009 25 1 3.5999 -0.6055 1.2345 26 1 2.2339 -1.2992 2.1432 27 1 3.2796 -3.3299 2.1306 28 1 4.6434 -2.6255 1.2262 29 1 3.5003 -5.4688 -0.9115 30 1 4.8893 -4.7976 -0.0237 31 1 3.7406 -7.5390 0.2758 32 1 5.1301 -6.8684 1.1635 33 1 5.2636 -7.0404 3.5763 34 1 4.5910 -8.2865 5.5875 35 1 1.1050 -11.2595 6.7277 36 1 2.8664 -10.4088 7.8543 37 1 1.2462 -9.9002 3.4490 38 1 1.9277 -8.6390 1.4501 39 1 4.6340 -2.6185 -1.2525 40 1 3.2635 -3.3178 -2.1506 41 1 2.2338 -1.3033 -2.1421 42 1 3.5984 -0.6050 -1.2349 43 1 0.3562 -2.4242 -0.8869 44 1 0.3629 -2.4293 0.8938 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300018648554.mol2 45 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 01:23:07 Heat of formation + Delta-G solvation = 59.063276 kcal Electronic energy + Delta-G solvation = -27938.717074 eV Core-core repulsion = 23788.514988 eV Total energy + Delta-G solvation = -4150.202086 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 0.93 seconds Orbital eigenvalues (eV) -43.58784 -42.07709 -40.70489 -38.07426 -35.51583 -34.82264 -33.77207 -33.48518 -33.39394 -32.90655 -32.88567 -32.04979 -28.93193 -27.88445 -25.82927 -25.33881 -24.30423 -23.94465 -23.51491 -21.49522 -20.28578 -19.99247 -18.95340 -18.16081 -17.95699 -17.78163 -17.40509 -17.28281 -17.06068 -16.73533 -16.11330 -16.01329 -15.44303 -15.40765 -15.28292 -15.04661 -14.97488 -14.89164 -14.47104 -14.30579 -14.18508 -14.05241 -13.78841 -13.66549 -13.33571 -13.05019 -12.95725 -12.42617 -12.22810 -11.80806 -11.67359 -11.58444 -11.57226 -11.36260 -10.81943 -10.38614 -10.35703 -8.75728 -8.62325 -8.19574 -6.67493 -3.57687 -1.77617 -1.31644 -0.40742 0.95816 1.19954 1.42919 1.58534 1.88848 2.08941 2.16760 2.19872 2.38262 2.41260 2.55288 2.68216 2.71487 2.82389 3.13299 3.22984 3.25336 3.27897 3.41647 3.44134 3.66566 3.77403 3.88775 3.97439 4.00405 4.02854 4.05111 4.13370 4.18801 4.45865 4.66341 4.79843 4.85037 5.05938 5.15290 5.28165 5.35111 5.42117 5.67875 5.76071 6.00712 6.07275 6.26218 9.44677 9.77110 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.686 6.686 2 C 0.505 3.495 3 O -0.681 6.681 4 C -0.163 4.163 5 C -0.092 4.092 6 C -0.153 4.153 7 C 0.096 3.904 8 C 0.012 3.988 9 N -0.510 5.510 10 H 0.427 0.573 11 H 0.438 0.562 12 C 0.047 3.953 13 C -0.159 4.159 14 C -0.052 4.052 15 C -0.107 4.107 16 C 0.325 3.675 17 O -0.637 6.637 18 O -0.639 6.639 19 C -0.106 4.106 20 C -0.050 4.050 21 C -0.134 4.134 22 C -0.096 4.096 23 O -0.399 6.399 24 C 0.097 3.903 25 H 0.080 0.920 26 H 0.068 0.932 27 H 0.057 0.943 28 H 0.083 0.917 29 H 0.141 0.859 30 H 0.144 0.856 31 H 0.148 0.852 32 H 0.147 0.853 33 H 0.170 0.830 34 H 0.180 0.820 35 H 0.346 0.654 36 H 0.345 0.655 37 H 0.180 0.820 38 H 0.171 0.829 39 H 0.078 0.922 40 H 0.076 0.924 41 H 0.067 0.933 42 H 0.079 0.921 43 H 0.080 0.920 44 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.729 -24.858 0.147 28.895 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 -0.602 6.602 2 C 0.338 3.662 3 O -0.596 6.596 4 C -0.166 4.166 5 C -0.130 4.130 6 C -0.190 4.190 7 C 0.055 3.945 8 C -0.110 4.110 9 N -0.002 5.002 10 H 0.261 0.739 11 H 0.272 0.728 12 C -0.075 4.075 13 C -0.160 4.160 14 C -0.070 4.070 15 C -0.124 4.124 16 C 0.311 3.689 17 O -0.466 6.466 18 O -0.468 6.468 19 C -0.123 4.123 20 C -0.068 4.068 21 C -0.172 4.172 22 C -0.133 4.133 23 O -0.320 6.320 24 C 0.023 3.977 25 H 0.099 0.901 26 H 0.087 0.913 27 H 0.075 0.925 28 H 0.102 0.898 29 H 0.159 0.841 30 H 0.161 0.839 31 H 0.166 0.834 32 H 0.165 0.835 33 H 0.188 0.812 34 H 0.197 0.803 35 H 0.182 0.818 36 H 0.182 0.818 37 H 0.197 0.803 38 H 0.189 0.811 39 H 0.096 0.904 40 H 0.095 0.905 41 H 0.086 0.914 42 H 0.098 0.902 43 H 0.098 0.902 44 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 15.022 -24.032 -1.272 28.369 hybrid contribution -0.631 -1.115 2.180 2.529 sum 14.391 -25.147 0.908 28.987 Atomic orbital electron populations 1.90705 1.17482 1.89916 1.62096 1.17775 0.86134 0.85281 0.77020 1.90702 1.73861 1.33330 1.61736 1.22604 0.97049 1.02243 0.94676 1.21580 0.98928 0.94294 0.98200 1.22636 1.01978 0.99396 0.95030 1.21606 0.84505 0.90194 0.98164 1.24039 1.04973 0.94592 0.87372 1.44380 1.21186 1.15506 1.19145 0.73940 0.72836 1.22507 1.03209 0.81516 1.00249 1.19908 0.98339 1.02644 0.95081 1.21187 0.99739 0.97619 0.88471 1.21690 0.95302 0.93929 1.01497 1.29058 0.91379 0.85005 0.63422 1.93432 1.51188 1.70169 1.31837 1.93431 1.51069 1.70073 1.32246 1.21705 1.02847 1.00604 0.87185 1.21220 0.95413 0.93332 0.96819 1.22173 1.01414 0.98019 0.95639 1.21411 0.99033 0.94841 0.98059 1.87640 1.14593 1.34311 1.95480 1.22620 0.92236 0.79564 1.03300 0.90116 0.91295 0.92486 0.89827 0.84133 0.83852 0.83433 0.83528 0.81244 0.80319 0.81776 0.81800 0.80283 0.81129 0.90386 0.90500 0.91374 0.90248 0.90166 0.90360 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -15.07 16.94 -20.23 -0.34 -15.41 16 2 C 0.50 9.07 6.76 36.00 0.24 9.32 16 3 O -0.68 -15.19 17.79 -20.23 -0.36 -15.55 16 4 C -0.16 -1.18 0.72 -155.18 -0.11 -1.29 16 5 C -0.09 -0.26 5.09 -25.84 -0.13 -0.39 16 6 C -0.15 1.05 4.93 -25.93 -0.13 0.92 16 7 C 0.10 -0.81 0.88 -90.47 -0.08 -0.89 16 8 C 0.01 -0.22 4.66 -3.83 -0.02 -0.23 16 9 N -0.51 10.83 1.70 -115.06 -0.20 10.63 16 10 H 0.43 -9.40 6.79 -39.29 -0.27 -9.67 16 11 H 0.44 -9.15 8.07 -39.29 -0.32 -9.47 16 12 C 0.05 -1.05 5.50 -4.98 -0.03 -1.08 16 13 C -0.16 2.88 5.36 -104.52 -0.56 2.32 16 14 C -0.05 0.83 9.68 -39.63 -0.38 0.45 16 15 C -0.11 1.13 9.75 -39.25 -0.38 0.74 16 16 C 0.32 -2.24 9.80 -38.73 -0.38 -2.62 16 17 O -0.64 -1.49 17.25 -57.73 -1.00 -2.48 16 18 O -0.64 -1.45 17.25 -57.73 -1.00 -2.45 16 19 C -0.11 1.10 9.75 -39.25 -0.38 0.71 16 20 C -0.05 0.78 9.68 -39.63 -0.38 0.39 16 21 C -0.13 0.58 5.22 -26.54 -0.14 0.44 16 22 C -0.10 -0.40 5.00 -26.45 -0.13 -0.53 16 23 O -0.40 1.77 9.70 -35.23 -0.34 1.43 16 24 C 0.10 0.38 5.31 37.30 0.20 0.58 16 25 H 0.08 0.41 8.14 -51.93 -0.42 -0.01 16 26 H 0.07 0.30 8.14 -51.93 -0.42 -0.13 16 27 H 0.06 -0.61 6.64 -51.93 -0.34 -0.95 16 28 H 0.08 -0.74 8.14 -51.93 -0.42 -1.17 16 29 H 0.14 -2.63 8.14 -51.93 -0.42 -3.05 16 30 H 0.14 -2.90 8.14 -51.93 -0.42 -3.32 16 31 H 0.15 -3.49 8.08 -51.93 -0.42 -3.91 16 32 H 0.15 -3.55 8.08 -51.93 -0.42 -3.97 16 33 H 0.17 -3.26 8.06 -52.49 -0.42 -3.69 16 34 H 0.18 -1.67 7.77 -52.49 -0.41 -2.08 16 35 H 0.35 0.07 8.90 45.56 0.41 0.48 16 36 H 0.35 0.06 8.90 45.56 0.41 0.47 16 37 H 0.18 -1.62 7.77 -52.49 -0.41 -2.03 16 38 H 0.17 -3.16 8.06 -52.49 -0.42 -3.59 16 39 H 0.08 -0.50 8.14 -51.93 -0.42 -0.92 16 40 H 0.08 -0.40 8.14 -51.93 -0.42 -0.82 16 41 H 0.07 0.42 8.14 -51.92 -0.42 -0.01 16 42 H 0.08 0.48 8.14 -51.93 -0.42 0.06 16 43 H 0.08 0.52 8.11 -51.93 -0.42 0.09 16 44 H 0.08 0.42 8.12 -51.93 -0.42 0.00 16 LS Contribution 355.38 15.07 5.36 5.36 Total: 0.00 -49.38 355.38 -7.94 -57.32 By element: Atomic # 1 Polarization: -40.42 SS G_CDS: -7.27 Total: -47.68 kcal Atomic # 6 Polarization: 11.63 SS G_CDS: -2.80 Total: 8.83 kcal Atomic # 7 Polarization: 10.83 SS G_CDS: -0.20 Total: 10.63 kcal Atomic # 8 Polarization: -31.42 SS G_CDS: -3.04 Total: -34.46 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -49.38 -7.94 -57.32 kcal The number of atoms in the molecule is 44 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. REAL300018648554.mol2 45 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 116.382 kcal (2) G-P(sol) polarization free energy of solvation -49.378 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.004 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.941 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.319 kcal (6) G-S(sol) free energy of system = (1) + (5) 59.063 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.93 seconds