bensulfuron_CONF509_octanol

Title:	bensulfuron_CONF509_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427440
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_CONF509_octanol
S	1.400647	-1.801919	-0.559719
O	0.917794	-1.393624	-1.867995
O	1.590523	-3.208485	-0.269300
O	1.987414	0.993550	-3.716098
O	3.612817	-0.360960	-3.011546
O	1.177354	-1.859326	2.437536
O	-3.398539	0.672971	-1.033284
O	-5.139609	0.479208	3.266142
N	0.276032	-1.141140	0.477358
N	-0.882969	-0.938192	2.474151
N	-2.128195	-0.122658	0.688434
N	-3.003245	-0.218866	2.874620
C	2.924265	-0.938652	-0.174742
C	2.767678	0.545302	-0.278817
C	2.662093	1.224341	-1.499427
C	2.667457	1.270624	0.903320
C	2.469751	2.603231	-1.505838
C	2.497376	2.646147	0.890656
C	2.399748	3.314689	-0.318588
C	2.810102	0.515241	-2.801328
C	0.257589	-1.357085	1.827675
C	-2.052472	-0.401987	1.978422
C	-3.276388	0.381445	0.247814
C	-4.143657	0.283095	2.422678
C	-4.352266	0.612621	1.087854
C	2.048127	0.413846	-5.018727
C	-2.298911	0.426655	-1.906477
C	-4.956973	0.138679	4.637602
H	3.662212	-1.353851	-0.861658
H	3.202827	-1.242602	0.833776
H	2.734324	0.750095	1.850716
H	-0.551439	-0.689581	0.061873
H	2.395003	3.136031	-2.444141
H	2.438894	3.189899	1.824186
H	2.268466	4.388162	-0.342425
H	-0.877493	-1.097213	3.473258
H	-5.287311	1.019370	0.731184
H	1.801570	-0.647685	-4.992198
H	1.304935	0.938945	-5.612389
H	3.030163	0.546671	-5.473207
H	-2.035451	-0.631060	-1.936150
H	-2.634955	0.731071	-2.894225
H	-1.425637	1.021130	-1.634417
H	-5.900880	0.368953	5.124722
H	-4.737310	-0.921381	4.765077
H	-4.163443	0.727738	5.097497

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	1.793000
S1	N9	1.666408
S1	O2	1.453079
S1	O3	1.448732
O4	C26	1.427090
O4	C20	1.320000
O5	C20	1.206761
O6	C21	1.212495
O7	C27	1.425594
O7	C23	1.319515
O8	C28	1.424857
O8	C24	1.319777
N9	C21	1.367599
N9	H32	1.030166
N10	C22	1.378768
N10	C21	1.376327
N10	H36	1.011698
N11	C23	1.329140
N11	C22	1.322054
N12	C24	1.325427
N12	C22	1.319346
C13	C14	1.495818
C13	H29	1.090325
C13	H30	1.089537
C14	C15	1.400761
C14	C16	1.390534
C15	C20	1.489858
C15	C17	1.392255
C16	C18	1.386056
C16	H31	1.083042
C17	C19	1.385870
C17	H33	1.081608
C18	C19	1.385190
C18	H34	1.081926
C19	H35	1.081734
C23	C25	1.384422
C24	C25	1.390633
C25	H37	1.080263
C26	H40	1.090224
C26	H38	1.090111
C26	H39	1.086507
C27	H43	1.090883
C27	H41	1.090437
C27	H42	1.086849
C28	H45	1.090059
C28	H46	1.090038
C28	H44	1.086864

Solvation input


CPCM Dielectric	-0.04161348Eh
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	-1764.53578785	Eh
Nuclear Repulsion	2997.43815562	Eh
Electronic Energy	-4761.97394348	Eh
One Electron Energy	-8378.38724551	Eh
Two Electron Energy	3616.41330203	Eh
Potential Energy	-3522.67816484	Eh
Kinetic Energy	1758.14237699	Eh
Virial Ratio	2.00363646
Dispersion correction	-0.025860614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57389	2.56964	-2.00425
y	10.23032	-7.01894	3.21138
z	-2.68805	3.47370	0.78565
μ [Debye]			9.82701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53578785	Eh
Final Single Point Energy	-1764.56164846
CPCM Dielectric	-0.04161348	Eh
Nuclear Repulsion	2997.43815562	Eh
Dispersion correction	-0.025860614	Eh

Report data

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