tribenuron_CONF45_water

Title:	tribenuron_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425931
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF45_water
S	1.647390	-0.148790	-1.558672
O	1.968098	-0.991337	-2.693289
O	1.646482	1.296591	-1.723065
O	0.809667	1.231223	1.229497
O	0.556943	-2.604794	-0.428275
O	2.587350	2.585611	1.315358
O	-3.139383	2.336727	-1.195337
N	0.109020	-0.487538	-1.033217
N	-1.488135	-1.762782	0.130094
N	-3.567352	-1.044163	0.801499
N	-2.267449	0.329734	-0.574179
N	-4.392517	1.051372	0.116741
C	2.749058	-0.566713	-0.231709
C	2.906576	0.275134	0.870670
C	3.552290	-1.684834	-0.397121
C	3.891917	-0.027333	1.801593
C	-0.224931	-1.677000	-0.455547
C	4.513013	-1.985103	0.555340
C	4.682998	-1.156951	1.651886
C	2.093907	1.500773	1.135120
C	-2.465228	-0.786796	0.118210
C	-1.806438	-3.005349	0.838328
C	-4.501324	-0.095843	0.769786
C	-3.251997	1.207743	-0.537657
C	-5.768028	-0.362620	1.498068
C	-0.076218	2.323178	1.506429
C	-1.950687	2.589168	-1.947661
H	-0.583808	0.275598	-1.028515
H	3.445171	-2.323083	-1.261715
H	4.034171	0.618079	2.657998
H	5.131767	-2.862475	0.428709
H	5.437645	-1.383143	2.392538
H	-0.961832	-3.678333	0.779239
H	-2.014076	-2.803652	1.885355
H	-2.668925	-3.490927	0.389506
H	-6.280484	0.560901	1.754803
H	-6.432417	-0.945641	0.855817
H	-5.590664	-0.947330	2.397818
H	-0.031656	3.075641	0.720401
H	-1.072703	1.894662	1.548667
H	0.158869	2.782496	2.466109
H	-1.791449	1.828016	-2.710670
H	-1.076874	2.651345	-1.300107
H	-2.107262	3.550784	-2.427405

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	1.774588
S1	N8	1.660553
S1	O3	1.454700
S1	O2	1.449170
O4	C26	1.433126
O4	C20	1.315613
O5	C17	1.213620
O6	C20	1.205340
O7	C27	1.429236
O7	C24	1.311423
N8	C17	1.363835
N8	H28	1.030732
N9	C22	1.465225
N9	C17	1.394998
N9	C21	1.381087
N10	C23	1.331398
N10	C21	1.322043
N11	C21	1.328593
N11	C24	1.319685
N12	C23	1.324541
N12	C24	1.324188
C13	C14	1.395979
C13	C15	1.386628
C14	C20	1.494174
C14	C16	1.388885
C15	C18	1.385760
C15	H29	1.079981
C16	C19	1.387176
C16	H30	1.081768
C18	C19	1.384610
C18	H31	1.081052
C19	H32	1.081305
C22	H35	1.086789
C22	H34	1.086306
C22	H33	1.081554
C23	C25	1.485296
C25	H37	1.092617
C25	H38	1.087609
C25	H36	1.086929
C26	H41	1.089598
C26	H39	1.089048
C26	H40	1.085538
C27	H42	1.089446
C27	H43	1.089377
C27	H44	1.085991

Solvation input


CPCM Dielectric	-0.05523577Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.33767090	Eh
Nuclear Repulsion	2922.69652548	Eh
Electronic Energy	-4628.03419638	Eh
One Electron Energy	-8146.82979705	Eh
Two Electron Energy	3518.79560068	Eh
Potential Energy	-3404.51899695	Eh
Kinetic Energy	1699.18132605	Eh
Virial Ratio	2.00362312
Dispersion correction	-0.026614536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.71573	10.09054	-1.62519
y	-0.56184	-0.28750	-0.84933
z	9.67487	-7.32939	2.34548
μ [Debye]			7.56751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3376709	Eh
Final Single Point Energy	-1705.36428543
CPCM Dielectric	-0.05523577	Eh
Nuclear Repulsion	2922.69652548	Eh
Dispersion correction	-0.026614536	Eh

Report data

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