tribenuron_CONF30_water

Title:	tribenuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425943
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_CONF30_water
S	1.756581	-0.616008	-1.704872
O	2.192842	-1.720510	-2.533510
O	1.799693	0.733881	-2.242134
O	2.441416	2.742678	0.356887
O	0.485893	-2.785190	-0.204208
O	0.556644	1.550440	0.534085
O	-5.083592	0.615353	1.662749
N	0.164309	-0.829381	-1.283959
N	-1.534669	-1.775143	0.035493
N	-2.083981	0.311845	-0.856904
N	-3.318925	-0.604035	0.904719
N	-3.877210	1.520346	0.035651
C	2.674669	-0.648362	-0.188140
C	2.664916	0.450107	0.673047
C	3.488548	-1.742838	0.056850
C	3.487415	0.425969	1.790922
C	-0.241429	-1.852272	-0.475832
C	4.291732	-1.757174	1.187010
C	4.288964	-0.676477	2.051932
C	1.759669	1.626555	0.495283
C	-2.332696	-0.646655	0.022040
C	-1.956201	-2.913846	0.852531
C	-2.859242	1.393403	-0.792975
C	-4.062802	0.483873	0.849524
C	-2.543212	2.494423	-1.737503
C	1.693931	3.961721	0.251615
C	-5.349867	-0.410741	2.620921
H	-0.496946	-0.044068	-1.430352
H	3.512151	-2.580129	-0.625124
H	3.495338	1.267128	2.471083
H	4.922664	-2.612893	1.381871
H	4.917655	-0.682103	2.931762
H	-1.603602	-2.824293	1.879549
H	-3.037787	-2.974604	0.853499
H	-1.570159	-3.830589	0.420446
H	-3.105109	3.394245	-1.504794
H	-1.475497	2.714580	-1.713919
H	-2.785655	2.186412	-2.756511
H	2.430592	4.749567	0.128882
H	1.032575	3.943774	-0.613985
H	1.113450	4.144362	1.155033
H	-6.226509	-0.076532	3.167954
H	-4.517724	-0.533464	3.312492
H	-5.567468	-1.362337	2.138398

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	1.773248
S1	N8	1.660731
S1	O3	1.453516
S1	O2	1.448064
O4	C26	1.433835
O4	C20	1.315167
O5	C17	1.213719
O6	C20	1.206055
O7	C27	1.428938
O7	C24	1.311729
N8	C17	1.365283
N8	H28	1.037018
N9	C22	1.463518
N9	C17	1.392793
N9	C21	1.382213
N10	C23	1.332248
N10	C21	1.324056
N11	C21	1.324230
N11	C24	1.319069
N12	C24	1.330831
N12	C23	1.318709
C13	C14	1.395841
C13	C15	1.385748
C14	C20	1.495026
C14	C16	1.388068
C15	C18	1.386568
C15	H29	1.080140
C16	C19	1.387802
C16	H30	1.081772
C18	C19	1.384198
C18	H31	1.080880
C19	H32	1.081381
C22	H33	1.089547
C22	H35	1.084502
C22	H34	1.083292
C23	C25	1.484673
C25	H38	1.091800
C25	H37	1.090431
C25	H36	1.086076
C26	H40	1.089485
C26	H41	1.089257
C26	H39	1.085557
C27	H43	1.088941
C27	H44	1.088905
C27	H42	1.086021

Solvation input


CPCM Dielectric	-0.05172866Eh
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	-1705.33853269	Eh
Nuclear Repulsion	2886.31257647	Eh
Electronic Energy	-4591.65110916	Eh
One Electron Energy	-8076.55618800	Eh
Two Electron Energy	3484.90507884	Eh
Potential Energy	-3404.52262771	Eh
Kinetic Energy	1699.18409502	Eh
Virial Ratio	2.00362200
Dispersion correction	-0.024513431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.33983	7.63630	-0.70353
y	5.15892	-4.35089	0.80803
z	10.77621	-7.69662	3.07959
μ [Debye]			8.28787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33853269	Eh
Final Single Point Energy	-1705.36304612
CPCM Dielectric	-0.05172866	Eh
Nuclear Repulsion	2886.31257647	Eh
Dispersion correction	-0.024513431	Eh

Report data

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