Wall clock time and date at job start Fri Jan 17 2020 00:14:08 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 1.22287 * 1 3 3 O 1.22292 * 120.00240 * 2 1 4 4 C 1.47639 * 120.00137 * 180.02562 * 2 1 3 5 5 C 1.38479 * 119.31257 * 179.72323 * 4 2 1 6 6 C 1.40666 * 118.49705 * 180.27412 * 5 4 2 7 7 C 1.40137 * 121.99287 * 179.97438 * 6 5 4 8 8 C 1.36424 * 119.81091 * 180.02562 * 7 6 5 9 9 C 1.38996 * 121.07422 * 0.02562 * 8 7 6 10 10 C 1.38165 * 120.84812 * 0.02562 * 9 8 7 11 11 N 1.39172 * 120.35346 * 179.97438 * 10 9 8 12 12 C 1.46496 * 119.99613 * 359.95684 * 11 10 9 13 13 C 1.50697 * 109.47072 * 179.97438 * 12 11 10 14 14 C 1.37959 * 120.06403 * 259.72547 * 13 12 11 15 15 C 1.38391 * 120.12138 * 179.71990 * 14 13 12 16 16 C 1.38346 * 120.24426 * 0.55735 * 15 14 13 17 17 C 1.37996 * 120.12346 * 359.72006 * 16 15 14 18 18 C 1.39375 * 119.87774 * 0.02562 * 17 16 15 19 Xx 1.56995 * 120.12211 * 180.02562 * 18 17 16 20 19 O 1.41999 * 119.99695 * 179.97438 * 19 18 17 21 20 O 1.41999 * 119.99776 * 359.97176 * 19 18 17 22 21 C 1.40855 * 119.29945 * 359.95543 * 10 9 8 23 22 C 1.40530 * 121.84651 * 179.97438 * 22 10 9 24 23 N 1.30872 * 120.28398 * 180.02562 * 23 22 10 25 24 H 1.08004 * 120.75107 * 0.30374 * 5 4 2 26 25 H 1.08005 * 120.09946 * 0.02562 * 7 6 5 27 26 H 1.07990 * 119.46557 * 180.02562 * 8 7 6 28 27 H 1.08000 * 119.57452 * 180.02562 * 9 8 7 29 28 H 0.96993 * 119.99930 * 179.97438 * 11 10 9 30 29 H 1.09003 * 109.47506 * 299.99873 * 12 11 10 31 30 H 1.09000 * 109.47326 * 59.99449 * 12 11 10 32 31 H 1.07998 * 119.93219 * 0.02562 * 14 13 12 33 32 H 1.08001 * 119.87277 * 180.27848 * 15 14 13 34 33 H 1.07997 * 119.93841 * 179.74162 * 16 15 14 35 34 H 1.08001 * 120.06204 * 179.97438 * 17 16 15 36 35 H 0.96706 * 113.99520 * 179.97438 * 20 19 18 37 36 H 0.96708 * 113.99657 * 180.02562 * 21 19 18 38 37 H 1.08008 * 119.85314 * 0.02615 * 23 22 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9611 -1.2786 -0.0006 5 6 3.3458 -1.2619 -0.0064 6 6 4.0317 -2.4900 -0.0128 7 6 5.4314 -2.5586 -0.0194 8 6 6.0508 -3.7741 -0.0260 9 6 5.3158 -4.9539 -0.0267 10 6 3.9344 -4.9280 -0.0213 11 7 3.2087 -6.1155 -0.0227 12 6 3.9094 -7.4020 -0.0308 13 6 2.9020 -8.5227 -0.0299 14 6 2.6041 -9.1834 1.1440 15 6 1.6748 -10.2089 1.1472 16 6 1.0482 -10.5851 -0.0275 17 6 1.3428 -9.9350 -1.2085 18 6 2.2739 -8.8980 -1.2167 19 8 3.5617 -7.0975 -2.5621 20 8 1.9709 -8.5378 -3.7640 21 6 3.2683 -3.6869 -0.0141 22 6 1.8658 -3.5982 -0.0089 23 7 1.2785 -2.4286 -0.0028 24 1 3.8868 -0.3272 -0.0056 25 1 6.0181 -1.6519 -0.0194 26 1 7.1297 -3.8205 -0.0307 27 1 5.8312 -5.9030 -0.0315 28 1 2.2391 -6.0914 -0.0185 29 1 4.5305 -7.4720 -0.9238 30 1 4.5385 -7.4787 0.8561 31 1 3.0933 -8.8963 2.0630 32 1 1.4413 -10.7203 2.0693 33 1 0.3269 -11.3888 -0.0200 34 1 0.8533 -10.2298 -2.1250 35 1 3.7042 -6.7012 -3.4326 36 1 2.2443 -8.0231 -4.5357 37 1 1.2701 -4.4991 -0.0101 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018456113.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 00:14:08 Heat of formation + Delta-G solvation = 56.736324 kcal Electronic energy + Delta-G solvation = -26247.113238 eV Core-core repulsion = 22189.204422 eV Total energy + Delta-G solvation = -4057.908816 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.114 amu Computer time = 1.13 seconds Orbital eigenvalues (eV) -42.38174 -40.90283 -40.00708 -38.69580 -37.41780 -35.18289 -34.22377 -32.81045 -32.27471 -31.92099 -31.52150 -31.02470 -30.08666 -27.42158 -25.66889 -25.46515 -23.75149 -22.97530 -22.59079 -21.53843 -19.36396 -18.85194 -18.51492 -17.52281 -17.27257 -17.00397 -16.66646 -16.28031 -16.23294 -15.95372 -15.71866 -15.55470 -15.32725 -15.00721 -14.93090 -14.60107 -14.26543 -14.22786 -14.01722 -13.75420 -13.40042 -13.13598 -13.04798 -12.79554 -12.54840 -11.91067 -10.93624 -10.58945 -10.57535 -10.54907 -10.50872 -10.46226 -10.22251 -9.93914 -9.84576 -9.53914 -9.32671 -8.31301 -6.18979 -2.27457 -0.87919 -0.50336 -0.40751 -0.25238 0.59410 1.52079 1.66372 2.24472 2.55323 2.81597 2.98198 3.10331 3.21106 3.30984 3.35783 3.37982 3.52545 3.56896 3.80046 3.82671 3.84499 3.96367 4.03709 4.09210 4.15765 4.28042 4.47070 4.54555 4.56228 4.60538 4.66196 4.91639 4.94208 4.97312 5.04266 5.08198 5.12424 5.32876 5.38377 5.50062 5.62852 6.73643 7.13529 7.43129 7.63905 8.07336 Molecular weight = 310.11amu Principal moments of inertia in cm(-1) A = 0.015236 B = 0.003835 C = 0.003552 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1837.302814 B = 7299.308393 C = 7880.946850 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.706 6.706 2 C 0.512 3.488 3 O -0.707 6.707 4 C 0.030 3.970 5 C -0.084 4.084 6 C -0.034 4.034 7 C -0.042 4.042 8 C -0.068 4.068 9 C -0.091 4.091 10 C 0.240 3.760 11 N -0.537 5.537 12 C 0.135 3.865 13 C -0.126 4.126 14 C -0.036 4.036 15 C -0.091 4.091 16 C -0.045 4.045 17 C -0.148 4.148 18 C 0.308 3.692 19 O -0.891 6.891 20 O -1.038 7.038 21 C -0.146 4.146 22 C 0.131 3.869 23 N -0.474 5.474 24 H 0.161 0.839 25 H 0.180 0.820 26 H 0.200 0.800 27 H 0.186 0.814 28 H 0.414 0.586 29 H 0.121 0.879 30 H 0.185 0.815 31 H 0.225 0.775 32 H 0.212 0.788 33 H 0.198 0.802 34 H 0.135 0.865 35 H 0.264 0.736 36 H 0.250 0.750 37 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.347 -25.381 19.659 36.492 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 -0.622 6.622 2 C 0.349 3.651 3 O -0.624 6.624 4 C -0.097 4.097 5 C -0.104 4.104 6 C -0.040 4.040 7 C -0.059 4.059 8 C -0.088 4.088 9 C -0.110 4.110 10 C 0.119 3.881 11 N -0.169 5.169 12 C 0.014 3.986 13 C -0.127 4.127 14 C -0.054 4.054 15 C -0.108 4.108 16 C -0.062 4.062 17 C -0.166 4.166 18 C 0.298 3.702 19 O -0.707 6.707 20 O -0.857 6.857 21 C -0.150 4.150 22 C -0.039 4.039 23 N -0.187 5.187 24 H 0.179 0.821 25 H 0.197 0.803 26 H 0.217 0.783 27 H 0.203 0.797 28 H 0.251 0.749 29 H 0.137 0.863 30 H 0.202 0.798 31 H 0.241 0.759 32 H 0.229 0.771 33 H 0.215 0.785 34 H 0.153 0.847 35 H 0.095 0.905 36 H 0.078 0.922 37 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges 15.980 -25.851 20.817 36.837 hybrid contribution -0.166 1.490 -3.527 3.833 sum 15.814 -24.361 17.290 33.800 Atomic orbital electron populations 1.90704 1.19244 1.90927 1.61304 1.17109 0.85928 0.85647 0.76423 1.90696 1.74098 1.34357 1.63277 1.23329 0.93729 0.95037 0.97590 1.22667 0.93584 0.99608 0.94586 1.18326 0.96007 0.90657 0.98997 1.21955 0.90425 1.02157 0.91404 1.21549 1.03550 0.89251 0.94400 1.21888 0.89652 1.02970 0.96502 1.18110 0.93021 0.83689 0.93262 1.45968 1.11128 1.04924 1.54884 1.21585 0.94032 0.76463 1.06528 1.20641 1.02066 1.02711 0.87281 1.22113 0.96397 0.93019 0.93835 1.22349 0.93016 0.95358 1.00106 1.21920 0.99351 0.98241 0.86681 1.21986 0.97808 0.94600 1.02209 1.28826 0.98709 0.88317 0.54384 1.93138 1.72238 1.78417 1.26952 1.93411 1.85270 1.69733 1.37322 1.18893 0.94949 0.93506 1.07675 1.23464 0.91641 0.95742 0.93085 1.67566 1.42602 0.98540 1.09968 0.82126 0.80293 0.78316 0.79720 0.74858 0.86274 0.79803 0.75900 0.77084 0.78532 0.84698 0.90524 0.92239 0.80466 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -53.34 17.77 17.82 0.32 -53.03 16 2 C 0.51 34.74 8.03 70.30 0.56 35.31 16 3 O -0.71 -49.63 17.17 17.81 0.31 -49.33 16 4 C 0.03 1.60 6.73 41.40 0.28 1.88 16 5 C -0.08 -3.33 9.42 22.92 0.22 -3.11 16 6 C -0.03 -0.94 5.74 -21.30 -0.12 -1.06 16 7 C -0.04 -0.62 9.79 22.31 0.22 -0.40 16 8 C -0.07 -0.52 9.94 22.03 0.22 -0.30 16 9 C -0.09 -0.91 9.29 22.43 0.21 -0.70 16 10 C 0.24 4.34 6.67 38.60 0.26 4.60 16 11 N -0.54 -8.88 4.88 -342.51 -1.67 -10.55 16 12 C 0.13 1.56 4.07 85.63 0.35 1.91 16 13 C -0.13 -1.63 5.28 -19.65 -0.10 -1.74 16 14 C -0.04 0.03 9.66 22.24 0.21 0.24 16 15 C -0.09 0.20 10.04 22.33 0.22 0.42 16 16 C -0.04 -0.26 10.03 22.24 0.22 -0.04 16 17 C -0.15 -3.32 9.75 22.49 0.22 -3.10 16 18 C 0.31 9.00 9.76 22.83 0.22 9.22 16 19 O -0.89 -45.27 13.35 -127.47 -1.70 -46.97 16 20 O -1.04 -71.03 17.25 -127.47 -2.20 -73.23 16 21 C -0.15 -4.01 5.76 -21.16 -0.12 -4.14 16 22 C 0.13 4.60 10.75 85.39 0.92 5.52 16 23 N -0.47 -23.16 10.01 -184.22 -1.84 -25.01 16 24 H 0.16 6.03 7.60 -2.91 -0.02 6.01 16 25 H 0.18 1.61 8.06 -2.91 -0.02 1.59 16 26 H 0.20 -0.34 8.06 -2.92 -0.02 -0.37 16 27 H 0.19 0.47 6.69 -2.91 -0.02 0.46 16 28 H 0.41 7.55 6.62 -92.71 -0.61 6.93 16 29 H 0.12 2.61 5.58 -2.39 -0.01 2.60 16 30 H 0.19 -0.63 7.80 -2.39 -0.02 -0.65 16 31 H 0.22 -2.64 8.03 -2.91 -0.02 -2.67 16 32 H 0.21 -2.49 8.06 -2.91 -0.02 -2.52 16 33 H 0.20 -0.28 8.06 -2.91 -0.02 -0.30 16 34 H 0.14 4.13 7.77 -2.91 -0.02 4.10 16 35 H 0.26 15.34 8.90 -74.05 -0.66 14.68 16 36 H 0.25 17.65 8.90 -74.05 -0.66 16.99 16 37 H 0.18 4.91 6.48 -2.91 -0.02 4.89 16 Total: -1.00 -156.89 327.75 -4.97 -161.86 By element: Atomic # 1 Polarization: 53.91 SS G_CDS: -2.16 Total: 51.74 kcal Atomic # 6 Polarization: 40.53 SS G_CDS: 3.99 Total: 44.52 kcal Atomic # 7 Polarization: -32.05 SS G_CDS: -3.51 Total: -35.56 kcal Atomic # 8 Polarization: -219.28 SS G_CDS: -3.28 Total: -222.56 kcal Total: -156.89 -4.97 -161.86 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. REAL300018456113.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 218.594 kcal (2) G-P(sol) polarization free energy of solvation -156.887 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.707 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.971 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -161.858 kcal (6) G-S(sol) free energy of system = (1) + (5) 56.736 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.14 seconds