bensulfuron_CONF467_water

Title:	bensulfuron_CONF467_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427397
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_CONF467_water
S	2.234937	-1.522359	-0.685788
O	2.646378	-0.346607	-1.435245
O	2.897560	-2.787340	-0.925960
O	3.734513	1.336651	0.831265
O	2.532646	2.784500	-0.363249
O	0.198963	-3.600191	0.075649
O	-5.104701	0.495282	0.511755
O	-1.443890	2.154263	-1.802121
N	0.604817	-1.646221	-1.025960
N	-1.539740	-2.222384	-0.343902
N	-3.331075	-0.878074	0.065993
N	-1.477986	-0.032572	-1.126029
C	2.288139	-1.159449	1.078821
C	1.294532	-0.095155	1.435656
C	1.402355	1.252937	1.059815
C	0.136210	-0.511890	2.086249
C	0.339905	2.120359	1.302719
C	-0.902192	0.366331	2.355046
C	-0.806274	1.686347	1.947948
C	2.598767	1.860970	0.412807
C	-0.208018	-2.558942	-0.395808
C	-2.132516	-0.978882	-0.475608
C	-3.906636	0.313816	-0.017761
C	-2.061429	1.161038	-1.187668
C	-3.307348	1.403353	-0.636492
C	4.942048	1.817929	0.237330
C	-5.742233	-0.593171	1.176431
C	-0.203578	1.903475	-2.458090
H	3.328059	-0.912395	1.288322
H	2.062303	-2.094046	1.591703
H	0.044465	-1.546866	2.391625
H	0.139694	-0.774219	-1.325193
H	0.418154	3.155775	1.001536
H	-1.782390	0.013947	2.874858
H	-1.613371	2.379777	2.138363
H	-2.112751	-2.910874	0.126428
H	-3.782541	2.371598	-0.690036
H	5.740772	1.217913	0.661892
H	4.931596	1.691416	-0.844394
H	5.110352	2.866093	0.480514
H	-5.927008	-1.426659	0.499945
H	-5.159718	-0.941939	2.028542
H	-6.692216	-0.202734	1.530044
H	0.108324	2.857818	-2.871832
H	0.561894	1.556498	-1.766899
H	-0.320367	1.183906	-3.268269

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	1.802326
S1	N9	1.669835
S1	O2	1.453741
S1	O3	1.448078
O4	C26	1.429170
O4	C20	1.319067
O5	C20	1.208115
O6	C21	1.213303
O7	C27	1.425823
O7	C23	1.322375
O8	C28	1.425329
O8	C24	1.321137
N9	C21	1.375083
N9	H32	1.032602
N10	C22	1.383845
N10	C21	1.374572
N10	H36	1.011717
N11	C23	1.326230
N11	C22	1.319105
N12	C24	1.330004
N12	C22	1.321726
C13	C14	1.499102
C13	H30	1.089735
C13	H29	1.089202
C14	C15	1.403650
C14	C16	1.392354
C15	C20	1.489874
C15	C17	1.392919
C16	C18	1.386291
C16	H31	1.082981
C17	C19	1.385068
C17	H33	1.081166
C18	C19	1.384692
C18	H34	1.081262
C19	H35	1.080976
C23	C25	1.388908
C24	C25	1.383772
C25	H37	1.079895
C26	H39	1.089147
C26	H40	1.089088
C26	H38	1.085464
C27	H42	1.089521
C27	H41	1.089255
C27	H43	1.086255
C28	H46	1.089867
C28	H45	1.088157
C28	H44	1.085926

Solvation input


CPCM Dielectric	-0.05203727Eh
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	-1764.52938953	Eh
Nuclear Repulsion	3173.70650765	Eh
Electronic Energy	-4938.23589717	Eh
One Electron Energy	-8730.31797266	Eh
Two Electron Energy	3792.08207549	Eh
Potential Energy	-3522.66503060	Eh
Kinetic Energy	1758.13564108	Eh
Virial Ratio	2.00363666
Dispersion correction	-0.033882478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.58432	1.94689	-2.63743
y	8.41968	-7.03575	1.38394
z	5.64098	-3.42378	2.21720
μ [Debye]			9.43801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52938953	Eh
Final Single Point Energy	-1764.563272
CPCM Dielectric	-0.05203727	Eh
Nuclear Repulsion	3173.70650765	Eh
Dispersion correction	-0.033882478	Eh

Report data

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