nicosulfuron_CONF169_gas

Title:	nicosulfuron_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428756
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_CONF169_gas
S	-2.044127	-1.683993	-1.518877
O	-2.844785	-0.615105	-2.105579
O	-2.391254	-1.766943	0.139344
O	0.815401	-0.072385	1.593241
O	0.589888	-2.960006	-1.156119
O	0.249630	3.295220	-1.174905
O	4.726939	2.336223	-0.379968
N	-0.080082	-2.074667	2.143762
N	-0.515711	-0.993780	-1.429652
N	-3.707678	0.004130	0.697156
N	1.791207	-1.043445	-1.205156
N	0.998160	1.141823	-1.246037
N	3.259961	0.643723	-0.806924
C	-2.552879	-0.609609	0.833601
C	-1.518193	-0.148498	1.653992
C	-0.161922	-0.776659	1.786593
C	-1.732483	1.057715	2.310443
C	-2.944097	1.710948	2.172378
C	-3.904510	1.133508	1.356891
C	-1.182110	-2.893961	2.588670
C	1.208285	-2.729917	2.173969
C	0.606058	-1.755199	-1.248901
C	2.011622	0.310556	-1.076564
C	1.244092	2.432146	-1.064679
C	3.496661	1.937375	-0.656974
C	2.509773	2.909995	-0.768041
C	-1.064135	2.797235	-1.383951
C	5.732275	1.349629	-0.217210
H	-0.945510	1.474375	2.925113
H	-0.404225	0.029287	-1.470259
H	-4.874113	1.599629	1.224955
H	-0.904566	-3.386537	3.523020
H	-2.069852	-2.301748	2.788909
H	-1.430951	-3.662937	1.856702
H	1.185878	-3.623474	1.548872
H	1.464892	-3.024150	3.194585
H	1.978558	-2.061208	1.805462
H	2.607464	-1.614986	-1.049955
H	2.713220	3.959742	-0.624166
H	-1.707958	3.671909	-1.416377
H	-1.386645	2.148441	-0.567290
H	-1.154835	2.254959	-2.326130
H	5.884928	0.771258	-1.128962
H	5.495144	0.661305	0.594553
H	6.641819	1.894115	0.022597
H	-3.140566	2.643117	2.682841

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	1.696194
S1	N9	1.679408
S1	O2	1.458696
O3	C14	1.359241
O4	C16	1.220060
O5	C22	1.208482
O6	C27	1.420446
O6	C24	1.321363
O7	C28	1.417942
O7	C25	1.322647
N8	C21	1.445737
N8	C20	1.443486
N8	C16	1.348737
N9	C22	1.367770
N9	H30	1.029924
N10	C19	1.322682
N10	C14	1.314859
N11	C22	1.383143
N11	C23	1.377838
N11	H38	1.008475
N12	C24	1.326012
N12	C23	1.321677
N13	C25	1.323649
N13	C23	1.319870
C14	C15	1.398656
C15	C16	1.500547
C15	C17	1.389891
C17	C18	1.383396
C17	H29	1.082013
C18	C19	1.385947
C18	H46	1.080792
C19	H31	1.083885
C20	H32	1.092095
C20	H34	1.090423
C20	H33	1.085771
C21	H36	1.092738
C21	H35	1.090730
C21	H37	1.084569
C24	C26	1.385021
C25	C26	1.390062
C26	H39	1.078916
C27	H41	1.091733
C27	H42	1.090867
C27	H40	1.086561
C28	H43	1.090462
C28	H44	1.090404
C28	H45	1.086850

Total SCF energy

	Value	Units
Total Energy	-1760.65262813	Eh
Nuclear Repulsion	3143.99041580	Eh
Electronic Energy	-4904.64304393	Eh
One Electron Energy	-8665.44595840	Eh
Two Electron Energy	3760.80291447	Eh
Potential Energy	-3515.15278051	Eh
Kinetic Energy	1754.50015238	Eh
Virial Ratio	2.00350668
Dispersion correction	-0.031378415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.08036	-8.22435	0.85601
y	1.41770	-0.82327	0.59443
z	13.08847	-11.69669	1.39178
μ [Debye]			4.41947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65262813	Eh
Final Single Point Energy	-1760.68400654
Nuclear Repulsion	3143.9904158	Eh
Dispersion correction	-0.031378415	Eh

Report data

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