bensulfuron_CONF461_water

Title:	bensulfuron_CONF461_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427402
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_CONF461_water
S	2.245948	-1.662831	0.644997
O	2.861699	-2.933675	0.966234
O	2.762986	-0.445226	1.247095
O	2.631934	2.534495	-0.099702
O	3.809880	1.046416	-1.270962
O	0.056489	-3.681894	0.217307
O	-5.040602	0.667013	-0.260167
O	-1.154605	2.300100	1.676005
N	0.639284	-1.662311	1.099281
N	-1.574337	-2.170715	0.612811
N	-3.315574	-0.764010	0.195347
N	-1.344913	0.071065	1.190205
C	2.198546	-1.472203	-1.147928
C	1.219892	-0.410125	-1.545199
C	1.426282	0.959865	-1.326266
C	-0.002171	-0.827243	-2.062153
C	0.398726	1.861984	-1.592437
C	-1.010973	0.079286	-2.352447
C	-0.814360	1.427230	-2.104090
C	2.749814	1.488413	-0.894878
C	-0.261787	-2.578868	0.610692
C	-2.090296	-0.887842	0.668458
C	-3.820799	0.462213	0.208155
C	-1.861193	1.296791	1.185550
C	-3.125999	1.563640	0.691742
C	3.833116	3.161632	0.352543
C	-5.773813	-0.435142	-0.790867
C	0.103083	2.029500	2.290154
H	1.915964	-2.442751	-1.554659
H	3.229793	-1.276084	-1.438798
H	-0.167051	-1.881161	-2.248927
H	0.243766	-0.741787	1.346465
H	0.547761	2.919623	-1.425952
H	-1.945131	-0.271826	-2.768558
H	-1.596596	2.143147	-2.315791
H	-2.214112	-2.864259	0.246781
H	-3.545987	2.558446	0.691870
H	4.425448	3.539249	-0.479936
H	3.516577	3.993252	0.974466
H	4.435477	2.475986	0.947482
H	-5.266271	-0.882313	-1.645047
H	-5.954604	-1.200496	-0.036814
H	-6.724675	-0.022771	-1.116502
H	0.483190	2.992585	2.618858
H	-0.008708	1.376568	3.155686
H	0.813738	1.592378	1.591550

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	1.803654
S1	N9	1.669654
S1	O3	1.453414
S1	O2	1.448236
O4	C26	1.428518
O4	C20	1.319276
O5	C20	1.208528
O6	C21	1.213556
O7	C27	1.426179
O7	C23	1.322569
O8	C28	1.425546
O8	C24	1.321530
N9	C21	1.375036
N9	H32	1.031939
N10	C22	1.383862
N10	C21	1.374548
N10	H36	1.012074
N11	C23	1.326288
N11	C22	1.319270
N12	C24	1.330027
N12	C22	1.321862
C13	C14	1.497864
C13	H29	1.089608
C13	H30	1.089283
C14	C15	1.402641
C14	C16	1.390923
C15	C20	1.489025
C15	C17	1.393032
C16	C18	1.386992
C16	H31	1.082965
C17	C19	1.386498
C17	H33	1.080985
C18	C19	1.384663
C18	H34	1.081240
C19	H35	1.081318
C23	C25	1.389153
C24	C25	1.383759
C25	H37	1.079828
C26	H40	1.089450
C26	H38	1.089253
C26	H39	1.085623
C27	H41	1.089580
C27	H42	1.089517
C27	H43	1.086382
C28	H45	1.089937
C28	H46	1.088188
C28	H44	1.086306

Solvation input


CPCM Dielectric	-0.05378092Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1764.52964970	Eh
Nuclear Repulsion	3173.32322087	Eh
Electronic Energy	-4937.85287057	Eh
One Electron Energy	-8729.44339387	Eh
Two Electron Energy	3791.59052330	Eh
Potential Energy	-3522.65790619	Eh
Kinetic Energy	1758.12825649	Eh
Virial Ratio	2.00364103
Dispersion correction	-0.033706651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27602	3.49628	-3.77974
y	12.11249	-9.21741	2.89508
z	-3.47385	2.38808	-1.08577
μ [Debye]			12.41240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.5296497	Eh
Final Single Point Energy	-1764.56335635
CPCM Dielectric	-0.05378092	Eh
Nuclear Repulsion	3173.32322087	Eh
Dispersion correction	-0.033706651	Eh

Report data

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