nicosulfuron_CONF112_octanol

Title:	nicosulfuron_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428745
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF112_octanol
S	0.980262	0.248978	1.999900
O	1.888745	-0.898820	1.992137
O	-0.583841	-0.403851	1.841748
O	-4.245882	-0.966519	1.551136
O	0.044795	2.765384	0.957920
O	1.876842	2.603688	-5.576821
O	2.612274	-1.264907	-3.120051
N	-2.655083	-2.324253	0.683824
N	1.006808	0.791890	0.417479
N	-0.470466	-0.647030	4.103501
N	0.705794	2.455147	-1.179531
N	1.289285	2.529474	-3.373510
N	1.665279	0.561788	-2.129063
C	-1.146441	-0.828700	2.994614
C	-2.404308	-1.427182	2.928331
C	-3.176934	-1.555565	1.652391
C	-2.976353	-1.792405	4.135918
C	-2.274929	-1.605842	5.319925
C	-1.020069	-1.032985	5.251134
C	-1.494184	-3.172055	0.837704
C	-3.287913	-2.395905	-0.615389
C	0.551148	2.044450	0.122978
C	1.247605	1.808552	-2.268357
C	1.804375	1.936234	-4.440286
C	2.180675	-0.019966	-3.207046
C	2.281166	0.630118	-4.425158
C	1.404446	3.947419	-5.617364
C	2.490135	-1.955476	-1.881068
H	-3.962141	-2.239282	4.150933
H	1.382889	0.206685	-0.339117
H	-0.430153	-0.871571	6.144744
H	-0.630314	-2.778101	0.299025
H	-1.223246	-3.305975	1.881049
H	-1.717834	-4.161085	0.435532
H	-4.048046	-1.629375	-0.721670
H	-3.753456	-3.371252	-0.769909
H	-2.540471	-2.249650	-1.396493
H	0.377511	3.394578	-1.361290
H	2.699112	0.155791	-5.301075
H	1.956041	4.590637	-4.931560
H	0.340255	4.008779	-5.389239
H	1.571339	4.285759	-6.636700
H	2.909826	-2.943306	-2.051721
H	1.446075	-2.066699	-1.583574
H	3.053077	-1.468383	-1.083354
H	-2.693569	-1.899799	6.271483

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	O3	1.702239
S1	N9	1.673175
S1	O2	1.463845
O3	C14	1.351338
O4	C16	1.224695
O5	C22	1.213782
O6	C27	1.424926
O6	C24	1.320022
O7	C28	1.423686
O7	C25	1.320501
N8	C21	1.446915
N8	C20	1.445729
N8	C16	1.342137
N9	C22	1.365014
N9	H30	1.027784
N10	C19	1.329694
N10	C14	1.311326
N11	C23	1.377384
N11	C22	1.374452
N11	H38	1.011601
N12	C24	1.324863
N12	C23	1.320162
N13	C25	1.328954
N13	C23	1.322223
C14	C15	1.394562
C15	C16	1.497149
C15	C17	1.385240
C17	C18	1.388767
C17	H29	1.082452
C18	C19	1.381148
C18	H46	1.080339
C19	H31	1.082864
C20	H32	1.091625
C20	H34	1.090845
C20	H33	1.086237
C21	H36	1.091746
C21	H37	1.090955
C21	H35	1.084742
C24	C26	1.390503
C25	C26	1.384379
C26	H39	1.080229
C27	H40	1.090098
C27	H41	1.090096
C27	H42	1.086910
C28	H44	1.091299
C28	H45	1.091105
C28	H43	1.086771

Solvation input


CPCM Dielectric	-0.04535000Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.68679965	Eh
Nuclear Repulsion	2904.49657995	Eh
Electronic Energy	-4665.18337960	Eh
One Electron Energy	-8186.54442035	Eh
Two Electron Energy	3521.36104075	Eh
Potential Energy	-3515.13913105	Eh
Kinetic Energy	1754.45233140	Eh
Virial Ratio	2.00355351
Dispersion correction	-0.023019467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.06966	5.89302	0.82336
y	-11.82909	10.30014	-1.52895
z	-11.83202	9.84318	-1.98884
μ [Debye]			6.71105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68679965	Eh
Final Single Point Energy	-1760.70981912
CPCM Dielectric	-0.04535	Eh
Nuclear Repulsion	2904.49657995	Eh
Dispersion correction	-0.023019467	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License