Wall clock time and date at job start Fri Jan 17 2020 00:05:00 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 1.21920 * 1 3 3 O 1.21928 * 119.99907 * 2 1 4 4 C 1.50699 * 120.00159 * 179.97438 * 2 1 3 5 5 N 1.46499 * 109.47243 * 0.02562 * 4 2 1 6 6 N 1.39858 * 125.46758 * 270.02348 * 5 4 2 7 7 C 1.30223 * 110.10829 * 179.97438 * 6 5 4 8 8 C 1.45976 * 107.80346 * 0.02562 * 7 6 5 9 9 C 1.39954 * 133.85006 * 180.02562 * 8 7 6 10 10 C 1.36336 * 119.87752 * 180.02562 * 9 8 7 11 11 C 1.39589 * 120.56263 * 359.91521 * 10 9 8 12 12 N 1.39656 * 119.75191 * 180.02562 * 11 10 9 13 13 C 1.46503 * 119.99939 * 0.02562 * 12 11 10 14 14 C 1.50697 * 109.47188 * 179.97438 * 13 12 11 15 15 C 1.38362 * 119.88040 * 269.72275 * 14 13 12 16 16 C 1.37982 * 120.12420 * 179.76516 * 15 14 13 17 17 C 1.39387 * 119.87276 * 0.53217 * 16 15 14 18 Xx 1.56996 * 120.11983 * 179.69843 * 17 16 15 19 18 O 1.42003 * 120.00156 * 180.02562 * 18 17 16 20 19 O 1.42000 * 120.00544 * 0.02580 * 18 17 16 21 20 C 1.39388 * 119.76030 * 359.72806 * 17 16 15 22 21 C 1.37973 * 119.87406 * 359.97438 * 21 17 16 23 22 C 1.38305 * 120.50200 * 0.06078 * 11 10 9 24 23 C 1.37091 * 125.46628 * 89.99351 * 5 4 2 25 24 H 1.08998 * 109.47510 * 239.99991 * 4 2 1 26 25 H 1.09001 * 109.46963 * 119.99990 * 4 2 1 27 26 H 1.08002 * 126.09711 * 180.25914 * 7 6 5 28 27 H 1.07998 * 120.06267 * 359.93932 * 9 8 7 29 28 H 1.08002 * 119.71879 * 179.97438 * 10 9 8 30 29 H 0.97003 * 120.00508 * 180.02562 * 12 11 10 31 30 H 1.08998 * 109.47251 * 300.00436 * 13 12 11 32 31 H 1.09005 * 109.47077 * 59.99608 * 13 12 11 33 32 H 1.08000 * 119.94113 * 0.02646 * 15 14 13 34 33 H 1.07997 * 120.06340 * 180.23567 * 16 15 14 35 34 H 0.96696 * 114.00652 * 180.02562 * 19 18 17 36 35 H 0.96691 * 114.00843 * 179.97438 * 20 18 17 37 36 H 1.07999 * 120.06260 * 180.02562 * 21 17 16 38 37 H 1.08009 * 119.93791 * 180.02562 * 22 21 17 39 38 H 1.07998 * 120.16184 * 179.97438 * 23 11 10 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 -1.3051 0.0006 5 7 1.0208 -2.4186 0.0005 6 7 0.4927 -3.0349 1.1395 7 6 -0.3234 -3.9892 0.7944 8 6 -0.3627 -4.0374 -0.6640 9 6 -1.0448 -4.8352 -1.5897 10 6 -0.8660 -4.6294 -2.9256 11 6 -0.0082 -3.6267 -3.3807 12 7 0.1619 -3.4303 -4.7529 13 6 -0.5590 -4.2747 -5.7086 14 6 -0.2032 -3.8604 -7.1131 15 6 -0.9558 -2.8953 -7.7587 16 6 -0.6315 -2.5086 -9.0429 17 6 0.4497 -3.1001 -9.6939 18 8 1.9212 -3.2743 -11.8188 19 8 0.0522 -1.6756 -11.8208 20 6 1.2012 -4.0757 -9.0409 21 6 0.8717 -4.4503 -7.7545 22 6 0.6752 -2.8266 -2.4831 23 6 0.5043 -3.0234 -1.1161 24 1 2.5994 -1.3625 0.8906 25 1 2.5994 -1.3632 -0.8894 26 1 -0.8759 -4.6283 1.4673 27 1 -1.7104 -5.6134 -1.2466 28 1 -1.3933 -5.2469 -3.6377 29 1 0.7574 -2.7348 -5.0732 30 1 -0.2799 -5.3171 -5.5552 31 1 -1.6324 -4.1601 -5.5572 32 1 -1.7960 -2.4408 -7.2549 33 1 -1.2173 -1.7526 -9.5444 34 1 2.0712 -2.9446 -12.7154 35 1 0.3557 -1.4773 -12.7172 36 1 2.0402 -4.5369 -9.5405 37 1 1.4535 -5.2058 -7.2473 38 1 1.3378 -2.0527 -2.8412 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018415401.mol2 39 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 00:05:00 Heat of formation + Delta-G solvation = 62.477543 kcal Electronic energy + Delta-G solvation = -25908.100313 eV Core-core repulsion = 21757.703066 eV Total energy + Delta-G solvation = -4150.397247 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.125 amu Computer time = 0.97 seconds Orbital eigenvalues (eV) -41.98037 -41.08524 -39.72020 -38.85382 -35.89886 -35.09203 -34.08720 -33.21014 -32.85124 -32.65032 -32.57174 -31.17884 -29.25761 -27.95023 -26.30685 -24.24136 -23.86700 -22.73601 -22.13399 -21.87072 -20.22655 -18.37841 -18.08466 -17.72126 -17.01363 -16.96689 -16.51385 -16.20262 -16.15800 -16.10551 -15.63197 -15.47984 -15.28362 -15.22637 -15.01300 -14.92813 -14.53691 -14.43734 -14.36495 -14.25023 -13.24722 -13.14110 -13.05573 -12.85832 -12.50289 -11.85579 -11.51742 -11.34655 -11.24973 -11.16127 -10.70969 -10.69259 -10.60685 -10.53881 -10.44211 -10.24591 -9.89309 -8.60988 -8.22126 -6.63263 -2.88708 -0.73986 -0.33507 0.33770 0.87131 1.59947 1.83738 1.87594 2.67495 2.77439 2.83435 3.08260 3.17768 3.25436 3.45618 3.66093 3.76534 3.92371 4.06131 4.07989 4.21794 4.23322 4.38619 4.42676 4.44050 4.47503 4.58240 4.64098 4.70110 4.72127 4.80430 4.87791 5.07575 5.10088 5.27175 5.33504 5.62681 5.73795 5.98164 6.21093 6.36689 6.49670 6.54677 6.75665 6.95878 7.77201 8.11811 Molecular weight = 313.12amu Principal moments of inertia in cm(-1) A = 0.016867 B = 0.002752 C = 0.002500 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1659.645249 B =10172.990982 C =11195.442263 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.714 6.714 2 C 0.464 3.536 3 O -0.735 6.735 4 C 0.092 3.908 5 N -0.399 5.399 6 N -0.313 5.313 7 C 0.076 3.924 8 C -0.253 4.253 9 C 0.011 3.989 10 C -0.217 4.217 11 C 0.276 3.724 12 N -0.739 5.739 13 C 0.163 3.837 14 C -0.078 4.078 15 C -0.032 4.032 16 C -0.110 4.110 17 C 0.323 3.677 18 O -0.744 6.744 19 O -0.748 6.748 20 C -0.107 4.107 21 C -0.026 4.026 22 C -0.266 4.266 23 C 0.150 3.850 24 H 0.099 0.901 25 H 0.109 0.891 26 H 0.234 0.766 27 H 0.168 0.832 28 H 0.173 0.827 29 H 0.403 0.597 30 H 0.112 0.888 31 H 0.103 0.897 32 H 0.201 0.799 33 H 0.174 0.826 34 H 0.333 0.667 35 H 0.332 0.668 36 H 0.178 0.822 37 H 0.210 0.790 38 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.181 -22.985 -14.024 27.625 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 -0.630 6.630 2 C 0.301 3.699 3 O -0.654 6.654 4 C -0.033 4.033 5 N -0.186 5.186 6 N -0.126 5.126 7 C -0.121 4.121 8 C -0.262 4.262 9 C -0.009 4.009 10 C -0.239 4.239 11 C 0.169 3.831 12 N -0.369 5.369 13 C 0.041 3.959 14 C -0.079 4.079 15 C -0.049 4.049 16 C -0.128 4.128 17 C 0.317 3.683 18 O -0.576 6.576 19 O -0.580 6.580 20 C -0.124 4.124 21 C -0.044 4.044 22 C -0.295 4.295 23 C 0.033 3.967 24 H 0.117 0.883 25 H 0.127 0.873 26 H 0.251 0.749 27 H 0.186 0.814 28 H 0.191 0.809 29 H 0.238 0.762 30 H 0.130 0.870 31 H 0.121 0.879 32 H 0.218 0.782 33 H 0.191 0.809 34 H 0.168 0.832 35 H 0.167 0.833 36 H 0.195 0.805 37 H 0.226 0.774 38 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -6.214 -22.420 -11.689 26.036 hybrid contribution 1.203 1.697 -3.071 3.710 sum -5.011 -20.723 -14.760 25.931 Atomic orbital electron populations 1.90608 1.19537 1.91133 1.61744 1.19390 0.86697 0.88137 0.75633 1.90625 1.74393 1.36194 1.64146 1.22316 0.91075 0.85528 1.04377 1.47856 1.39710 1.29058 1.01940 1.76383 1.14850 1.10475 1.10846 1.25708 0.96470 0.95626 0.94259 1.20132 1.08067 1.04208 0.93810 1.20531 0.93856 0.95272 0.91280 1.20579 1.04956 1.02201 0.96175 1.17309 0.90918 0.91384 0.83537 1.44645 1.51376 1.40076 1.00850 1.20530 0.98684 0.96224 0.80467 1.20600 0.94640 0.95295 0.97341 1.21663 1.00892 0.95263 0.87122 1.21961 0.95245 1.02466 0.93110 1.29021 0.97878 0.98475 0.42896 1.93430 1.62727 1.68023 1.33399 1.93438 1.60639 1.70581 1.33343 1.22013 1.02251 0.95197 0.92977 1.21699 0.96141 0.99616 0.86911 1.19282 1.12812 1.08234 0.89147 1.19029 0.94760 0.93335 0.89531 0.88252 0.87273 0.74946 0.81442 0.80932 0.76220 0.86989 0.87908 0.78199 0.80906 0.83230 0.83306 0.80458 0.77361 0.88411 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 -53.21 17.33 19.05 0.33 -52.88 16 2 C 0.46 31.55 8.13 71.24 0.58 32.13 16 3 O -0.74 -54.24 18.00 19.03 0.34 -53.90 16 4 C 0.09 4.82 6.93 85.63 0.59 5.42 16 5 N -0.40 -19.52 3.14 -343.40 -1.08 -20.59 16 6 N -0.31 -14.32 12.40 -53.06 -0.66 -14.98 16 7 C 0.08 2.60 12.28 86.94 1.07 3.66 16 8 C -0.25 -8.34 6.36 -20.22 -0.13 -8.47 16 9 C 0.01 0.23 10.05 22.24 0.22 0.46 16 10 C -0.22 -3.52 9.23 22.15 0.20 -3.32 16 11 C 0.28 5.85 6.64 38.24 0.25 6.10 16 12 N -0.74 -8.21 5.72 -343.07 -1.96 -10.18 16 13 C 0.16 0.15 5.02 85.63 0.43 0.58 16 14 C -0.08 -0.05 5.25 -19.80 -0.10 -0.15 16 15 C -0.03 -0.07 9.68 22.24 0.22 0.14 16 16 C -0.11 -1.08 9.75 22.49 0.22 -0.86 16 17 C 0.32 5.23 9.80 22.82 0.22 5.46 16 18 O -0.74 -25.70 17.25 -127.47 -2.20 -27.89 16 19 O -0.75 -26.47 17.25 -127.47 -2.20 -28.67 16 20 C -0.11 -0.89 9.75 22.48 0.22 -0.67 16 21 C -0.03 -0.01 9.68 22.24 0.22 0.20 16 22 C -0.27 -9.08 9.83 22.51 0.22 -8.86 16 23 C 0.15 6.20 6.86 39.18 0.27 6.46 16 24 H 0.10 4.89 8.14 -2.39 -0.02 4.87 16 25 H 0.11 5.05 8.13 -2.39 -0.02 5.03 16 26 H 0.23 5.10 8.06 -2.91 -0.02 5.08 16 27 H 0.17 1.94 8.06 -2.91 -0.02 1.91 16 28 H 0.17 1.00 6.67 -2.91 -0.02 0.98 16 29 H 0.40 4.73 8.46 -92.71 -0.78 3.95 16 30 H 0.11 -0.38 7.87 -2.39 -0.02 -0.39 16 31 H 0.10 -0.15 7.87 -2.38 -0.02 -0.17 16 32 H 0.20 -0.48 8.06 -2.91 -0.02 -0.50 16 33 H 0.17 2.02 7.77 -2.91 -0.02 2.00 16 34 H 0.33 10.19 8.90 -74.06 -0.66 9.53 16 35 H 0.33 10.39 8.90 -74.06 -0.66 9.73 16 36 H 0.18 1.66 7.77 -2.91 -0.02 1.64 16 37 H 0.21 -1.24 8.06 -2.91 -0.02 -1.26 16 38 H 0.10 3.55 8.06 -2.91 -0.02 3.52 16 Total: -1.00 -119.80 347.12 -5.08 -124.88 By element: Atomic # 1 Polarization: 48.28 SS G_CDS: -2.36 Total: 45.92 kcal Atomic # 6 Polarization: 33.59 SS G_CDS: 4.70 Total: 38.29 kcal Atomic # 7 Polarization: -42.05 SS G_CDS: -3.70 Total: -45.75 kcal Atomic # 8 Polarization: -159.62 SS G_CDS: -3.72 Total: -163.34 kcal Total: -119.80 -5.08 -124.88 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. REAL300018415401.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 187.357 kcal (2) G-P(sol) polarization free energy of solvation -119.797 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.560 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.082 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.879 kcal (6) G-S(sol) free energy of system = (1) + (5) 62.478 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds