bensulfuron_CONF509_water

Title:	bensulfuron_CONF509_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427375
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_water
S	1.401382	-1.808952	-0.550729
O	0.925236	-1.433148	-1.871341
O	1.583070	-3.211259	-0.228642
O	1.990810	0.997200	-3.712110
O	3.621317	-0.360589	-3.025137
O	1.182226	-1.822034	2.430569
O	-3.438076	0.643511	-1.037230
O	-5.156997	0.445723	3.267480
N	0.272521	-1.125259	0.467787
N	-0.858505	-0.860920	2.475703
N	-2.131011	-0.095046	0.687981
N	-2.997947	-0.202099	2.880449
C	2.930818	-0.948931	-0.183767
C	2.780364	0.535699	-0.281962
C	2.683456	1.221119	-1.499550
C	2.683179	1.255608	0.903757
C	2.507222	2.602343	-1.500490
C	2.528216	2.632954	0.896677
C	2.443389	3.308615	-0.309850
C	2.820569	0.517724	-2.804591
C	0.262518	-1.311700	1.822083
C	-2.047037	-0.364068	1.979460
C	-3.297034	0.368050	0.248192
C	-4.153087	0.264718	2.426620
C	-4.375031	0.574796	1.090113
C	2.042183	0.419662	-5.018492
C	-2.336904	0.428493	-1.917125
C	-4.980206	0.121402	4.644278
H	3.656085	-1.365045	-0.883121
H	3.224096	-1.257089	0.818950
H	2.740842	0.729951	1.848652
H	-0.544676	-0.662682	0.046032
H	2.442096	3.140581	-2.435988
H	2.473182	3.173093	1.832013
H	2.326782	4.383459	-0.328589
H	-0.843538	-1.014969	3.475303
H	-5.323415	0.948570	0.733421
H	1.767292	-0.634379	-4.992548
H	1.315362	0.965049	-5.612628
H	3.028922	0.528044	-5.467058
H	-2.042278	-0.620679	-1.945864
H	-2.688103	0.720400	-2.902741
H	-1.481315	1.049683	-1.650988
H	-5.936890	0.325061	5.116949
H	-4.729619	-0.929637	4.783097
H	-4.213385	0.740396	5.108739

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	1.792616
S1	N9	1.667075
S1	O2	1.453258
S1	O3	1.450247
O4	C26	1.429274
O4	C20	1.319844
O5	C20	1.208831
O6	C21	1.215137
O7	C27	1.425843
O7	C23	1.322150
O8	C28	1.425487
O8	C24	1.321985
N9	C21	1.367106
N9	H32	1.029401
N10	C22	1.380481
N10	C21	1.373723
N10	H36	1.011511
N11	C23	1.329467
N11	C22	1.321871
N12	C24	1.325982
N12	C22	1.319941
C13	C14	1.495461
C13	H29	1.090073
C13	H30	1.089227
C14	C15	1.400611
C14	C16	1.390555
C15	C20	1.488857
C15	C17	1.392422
C16	C18	1.386054
C16	H31	1.082805
C17	C19	1.385828
C17	H33	1.081248
C18	C19	1.385432
C18	H34	1.081495
C19	H35	1.081313
C23	C25	1.383348
C24	C25	1.389841
C25	H37	1.079985
C26	H38	1.089606
C26	H40	1.089317
C26	H39	1.085686
C27	H43	1.090293
C27	H41	1.090134
C27	H42	1.086273
C28	H46	1.089446
C28	H45	1.089379
C28	H44	1.086342

Solvation input


CPCM Dielectric	-0.05109082Eh
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	-1764.53226549	Eh
Nuclear Repulsion	2993.96486278	Eh
Electronic Energy	-4758.49712827	Eh
One Electron Energy	-8371.56829168	Eh
Two Electron Energy	3613.07116341	Eh
Potential Energy	-3522.65468875	Eh
Kinetic Energy	1758.12242327	Eh
Virial Ratio	2.00364585
Dispersion correction	-0.025779995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64423	2.55147	-2.09275
y	10.21463	-6.75804	3.45659
z	-2.73705	3.55552	0.81847
μ [Debye]			10.47935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53226549	Eh
Final Single Point Energy	-1764.55804548
CPCM Dielectric	-0.05109082	Eh
Nuclear Repulsion	2993.96486278	Eh
Dispersion correction	-0.025779995	Eh

Report data

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