nicosulfuron_CONF73_gas

Title:	nicosulfuron_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428751
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_CONF73_gas
S	1.178446	-2.556910	1.402491
O	2.567279	-2.684340	0.985738
O	0.151472	-2.657779	0.037191
O	-2.824103	-0.123532	0.172078
O	-1.024855	-1.101203	2.689611
O	-0.628609	4.606893	-0.840937
O	3.160216	1.917150	-0.861185
N	-2.829269	-2.361562	-0.126245
N	1.009892	-0.907588	1.703936
N	1.244687	-1.434045	-1.556396
N	-0.460044	0.905954	1.806460
N	-0.535034	2.766710	0.499267
N	1.393037	1.410400	0.491731
C	0.131759	-1.676249	-0.897057
C	-1.060151	-0.969990	-1.103833
C	-2.315259	-1.127938	-0.295899
C	-1.021128	0.063035	-2.031993
C	0.141442	0.316541	-2.738038
C	1.247800	-0.469097	-2.463398
C	-2.500699	-3.517516	-0.924280
C	-3.910022	-2.543255	0.816194
C	-0.213469	-0.423136	2.110601
C	0.168123	1.719018	0.889334
C	0.034310	3.551509	-0.400680
C	1.948816	2.201099	-0.418343
C	1.303122	3.318600	-0.921712
C	-1.931496	4.843774	-0.328355
C	3.863850	0.819828	-0.289819
H	-1.906331	0.665155	-2.188151
H	1.620277	-0.265016	1.183118
H	2.182663	-0.310668	-2.988788
H	-1.847830	-3.260925	-1.753585
H	-2.017139	-4.293924	-0.330191
H	-3.416407	-3.933839	-1.351249
H	-4.884788	-2.537250	0.321217
H	-3.892975	-1.758226	1.565071
H	-3.784973	-3.502854	1.318533
H	-1.415188	1.177802	1.997109
H	1.756155	3.967445	-1.655294
H	-1.915189	5.029430	0.745886
H	-2.602035	4.006643	-0.523568
H	-2.291361	5.730072	-0.844005
H	3.364953	-0.133854	-0.469258
H	4.007501	0.950501	0.783763
H	4.834124	0.810328	-0.779070
H	0.194779	1.108583	-3.470865

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	1.711401
S1	N9	1.685094
S1	O2	1.455602
O3	C14	1.355216
O4	C16	1.219326
O5	C22	1.205560
O6	C27	1.419989
O6	C24	1.321788
O7	C28	1.423262
O7	C25	1.320691
N8	C21	1.445417
N8	C20	1.442584
N8	C16	1.347151
N9	C22	1.377201
N9	H30	1.027969
N10	C19	1.324306
N10	C14	1.316054
N11	C22	1.385562
N11	C23	1.377239
N11	H38	1.011211
N12	C24	1.322863
N12	C23	1.320697
N13	C25	1.327528
N13	C23	1.324291
C14	C15	1.400788
C15	C16	1.501000
C15	C17	1.389296
C17	C18	1.383595
C17	H29	1.081905
C18	C19	1.384443
C18	H46	1.080375
C19	H31	1.084022
C20	H34	1.092771
C20	H33	1.090679
C20	H32	1.086197
C21	H35	1.093255
C21	H37	1.090327
C21	H36	1.085070
C24	C26	1.391260
C25	C26	1.385319
C26	H39	1.079065
C27	H40	1.090288
C27	H41	1.090192
C27	H42	1.086702
C28	H43	1.091149
C28	H44	1.091004
C28	H45	1.086687

Total SCF energy

	Value	Units
Total Energy	-1760.64924614	Eh
Nuclear Repulsion	3201.37785810	Eh
Electronic Energy	-4962.02710424	Eh
One Electron Energy	-8780.04668922	Eh
Two Electron Energy	3818.01958498	Eh
Potential Energy	-3515.13566022	Eh
Kinetic Energy	1754.48641408	Eh
Virial Ratio	2.00351261
Dispersion correction	-0.033808764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12881	10.54035	-0.58846
y	3.33313	-2.41867	0.91447
z	-8.02584	6.77391	-1.25194
μ [Debye]			4.21500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.64924614	Eh
Final Single Point Energy	-1760.68305491
Nuclear Repulsion	3201.3778581	Eh
Dispersion correction	-0.033808764	Eh

Report data

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