bensulfuron_CONF533_octanol

Title:	bensulfuron_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427419
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF533_octanol
S	1.325396	-2.831669	0.041589
O	1.794036	-3.769807	-0.953833
O	0.763511	-3.314037	1.289291
O	0.990944	1.872760	-1.049148
O	2.944211	0.817385	-1.238269
O	0.914281	-1.575723	-2.703085
O	-2.506229	0.206081	2.228939
O	-3.507411	3.239186	-1.137994
N	0.108113	-1.880966	-0.588172
N	-0.872897	-0.367390	-2.041240
N	-1.720567	-0.127299	0.109787
N	-2.218714	1.414289	-1.603127
C	2.655195	-1.667671	0.402700
C	2.168160	-0.565999	1.293350
C	1.732069	0.678570	0.813942
C	2.044967	-0.836223	2.653165
C	1.145967	1.590904	1.690040
C	1.495085	0.090609	3.524218
C	1.026645	1.301010	3.038614
C	1.965990	1.106448	-0.592998
C	0.117389	-1.305774	-1.834080
C	-1.641703	0.326273	-1.129015
C	-2.411301	0.607714	0.975924
C	-2.912120	2.132595	-0.732391
C	-3.039794	1.785172	0.608119
C	1.133472	2.410193	-2.364573
C	-1.910313	-1.031706	2.605987
C	-3.374052	3.632819	-2.499915
H	3.058076	-1.341474	-0.552851
H	3.419783	-2.274857	0.893137
H	2.386737	-1.788133	3.037784
H	-0.591704	-1.518467	0.076223
H	0.799115	2.547218	1.323637
H	1.419976	-0.141708	4.578153
H	0.580155	2.024579	3.707112
H	-0.879829	0.019338	-2.975944
H	-3.599756	2.385349	1.310393
H	0.179661	2.871418	-2.603315
H	1.917384	3.167378	-2.392120
H	1.357029	1.637592	-3.100199
H	-0.829959	-1.024426	2.464199
H	-2.120554	-1.148882	3.665944
H	-2.347181	-1.870606	2.062909
H	-3.779241	2.884081	-3.180471
H	-3.946085	4.551874	-2.597098
H	-2.334255	3.830250	-2.762924

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.803790
S1	N9	1.667997
S1	O3	1.450915
S1	O2	1.445888
O4	C26	1.428108
O4	C20	1.321371
O5	C20	1.207000
O6	C21	1.209578
O7	C27	1.424569
O7	C23	1.319230
O8	C28	1.423924
O8	C24	1.320390
N9	C21	1.372304
N9	H32	1.030810
N10	C22	1.379995
N10	C21	1.379908
N10	H36	1.011572
N11	C23	1.329493
N11	C22	1.321581
N12	C24	1.324748
N12	C22	1.319660
C13	C14	1.498046
C13	H30	1.092611
C13	H29	1.087104
C14	C15	1.403196
C14	C16	1.391867
C15	C20	1.489053
C15	C17	1.394065
C16	C18	1.385684
C16	H31	1.082068
C17	C19	1.384532
C17	H33	1.081246
C18	C19	1.385755
C18	H34	1.081846
C19	H35	1.081571
C23	C25	1.384446
C24	C25	1.390673
C25	H37	1.080259
C26	H39	1.090232
C26	H40	1.089970
C26	H38	1.086039
C27	H43	1.090661
C27	H41	1.089643
C27	H42	1.086941
C28	H46	1.090564
C28	H44	1.089928
C28	H45	1.086889

Solvation input


CPCM Dielectric	-0.04482525Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52881512	Eh
Nuclear Repulsion	3192.42342646	Eh
Electronic Energy	-4956.95224158	Eh
One Electron Energy	-8767.55076815	Eh
Two Electron Energy	3810.59852657	Eh
Potential Energy	-3522.67451439	Eh
Kinetic Energy	1758.14569927	Eh
Virial Ratio	2.00363060
Dispersion correction	-0.034040593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85596	2.91397	-1.94199
y	14.20456	-10.51084	3.69371
z	3.06475	-1.55829	1.50646
μ [Debye]			11.27718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52881512	Eh
Final Single Point Energy	-1764.56285571
CPCM Dielectric	-0.04482525	Eh
Nuclear Repulsion	3192.42342646	Eh
Dispersion correction	-0.034040593	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License