nicosulfuron_CONF13_gas

Title:	nicosulfuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428765
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_CONF13_gas
S	-0.033312	-3.011824	-0.146423
O	-0.736165	-3.396032	-1.363356
O	-1.281283	-2.288833	0.761212
O	-0.440503	1.348380	1.071344
O	2.187801	-1.591046	1.207225
O	-0.770230	1.197824	-3.564255
O	2.000742	4.465871	-1.766514
N	-2.516502	0.528972	0.695830
N	0.774907	-1.601766	-0.574274
N	-0.575633	-2.822546	2.866464
N	2.173276	0.209647	-0.161657
N	0.697079	0.677122	-1.896641
N	2.102776	2.330569	-0.975896
C	-0.953004	-1.894536	2.017962
C	-1.030392	-0.535500	2.323146
C	-1.308711	0.523850	1.299546
C	-0.656294	-0.160598	3.605159
C	-0.268354	-1.129944	4.514204
C	-0.240909	-2.448834	4.091191
C	-3.614104	-0.345189	1.032761
C	-2.789846	1.477955	-0.358122
C	1.732022	-1.042772	0.234401
C	1.620356	1.103134	-1.048313
C	0.171117	1.578119	-2.715036
C	1.570315	3.216732	-1.799876
C	0.567900	2.903912	-2.713635
C	-1.155604	-0.168214	-3.585805
C	3.005751	4.806819	-0.825186
H	-0.661772	0.885947	3.880525
H	0.397233	-1.022784	-1.335472
H	0.068579	-3.239638	4.764248
H	-4.525273	0.246026	1.145031
H	-3.785876	-1.094754	0.258173
H	-3.442314	-0.858096	1.974512
H	-3.597488	2.154440	-0.068304
H	-3.099268	0.956838	-1.267211
H	-1.906174	2.069178	-0.573922
H	2.831123	0.623662	0.481679
H	0.141765	3.638208	-3.379503
H	-0.322448	-0.824792	-3.839861
H	-1.917581	-0.246954	-4.356426
H	-1.579146	-0.493643	-2.633576
H	3.929811	4.255706	-1.002071
H	2.680703	4.619856	0.198482
H	3.186308	5.869810	-0.961781
H	0.023273	-0.869796	5.521631

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	1.704098
S1	N9	1.680636
S1	O2	1.456895
O3	C14	1.357445
O4	C16	1.218897
O5	C22	1.206120
O6	C27	1.419520
O6	C24	1.323605
O7	C28	1.418586
O7	C25	1.321639
N8	C21	1.444334
N8	C20	1.443056
N8	C16	1.350281
N9	C22	1.372042
N9	H30	1.028241
N10	C19	1.323502
N10	C14	1.312847
N11	C22	1.385684
N11	C23	1.374845
N11	H38	1.008986
N12	C24	1.325972
N12	C23	1.324231
N13	C25	1.322022
N13	C23	1.320822
C14	C15	1.395029
C15	C16	1.499147
C15	C17	1.387104
C17	C18	1.384374
C17	H29	1.082180
C18	C19	1.385339
C18	H46	1.080570
C19	H31	1.083586
C20	H32	1.091956
C20	H33	1.091485
C20	H34	1.086039
C21	H35	1.092663
C21	H36	1.092588
C21	H37	1.084892
C24	C26	1.383895
C25	C26	1.391994
C26	H39	1.078963
C27	H42	1.091802
C27	H40	1.090774
C27	H41	1.086584
C28	H43	1.090367
C28	H44	1.090187
C28	H45	1.086834

Total SCF energy

	Value	Units
Total Energy	-1760.65260449	Eh
Nuclear Repulsion	3124.08823033	Eh
Electronic Energy	-4884.74083482	Eh
One Electron Energy	-8625.66219286	Eh
Two Electron Energy	3740.92135804	Eh
Potential Energy	-3515.16308067	Eh
Kinetic Energy	1754.51047618	Eh
Virial Ratio	2.00350076
Dispersion correction	-0.030392929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.81609	10.06823	-0.74786
y	15.66726	-13.92428	1.74298
z	-1.49800	1.83556	0.33756
μ [Debye]			4.89666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65260449	Eh
Final Single Point Energy	-1760.68299742
Nuclear Repulsion	3124.08823033	Eh
Dispersion correction	-0.030392929	Eh

Report data

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