ethametsulfuron_CONF459_gas

Title:	ethametsulfuron_CONF459_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428475
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
ethametsulfuron_CONF459_gas
S	1.851078	0.258043	1.488218
O	2.232763	-0.077615	2.835915
O	1.845220	1.632616	1.032483
O	2.903508	1.607438	-2.234818
O	0.964824	0.663961	-1.642094
O	-2.934170	2.255943	-0.460449
O	0.596765	-2.446401	1.808274
N	0.298230	-0.270093	1.199149
N	-1.435570	-1.811536	1.063006
N	-3.576132	-1.578898	0.340169
N	-2.123683	0.273902	0.307509
N	-4.336148	0.531530	-0.445873
N	-5.717192	-1.276584	-0.400407
C	2.865995	-0.698503	0.381209
C	3.012902	-0.337037	-0.957462
C	3.594943	-1.744546	0.922484
C	3.922785	-1.036644	-1.739058
C	4.476537	-2.451932	0.120274
C	4.643974	-2.094313	-1.206249
C	2.163904	0.701004	-1.616586
C	-0.106893	-1.561071	1.394474
C	-2.410814	-0.998266	0.550765
C	-4.507947	-0.762761	-0.161587
C	-3.130890	0.986629	-0.192501
C	-1.638396	2.824228	-0.237980
C	2.205751	2.637255	-2.925704
C	-1.709204	4.280399	-0.628465
C	-6.067455	-2.653203	-0.164661
H	3.475845	-2.002000	1.964468
H	-0.353490	0.373717	0.734820
H	4.061092	-0.762264	-2.776175
H	5.038045	-3.275179	0.539949
H	5.340773	-2.635461	-1.832074
H	-1.358018	2.720266	0.813119
H	-0.892592	2.295595	-0.834429
H	-6.391791	-0.643089	-0.791107
H	1.593088	3.224183	-2.241123
H	2.970183	3.272881	-3.363120
H	1.568762	2.234706	-3.713641
H	-0.735783	4.742021	-0.463836
H	-1.967969	4.401060	-1.679961
H	-2.441385	4.821636	-0.030256
H	-5.900710	-2.936347	0.874173
H	-5.494202	-3.333681	-0.795309
H	-7.122720	-2.782326	-0.390229
H	-1.719903	-2.768106	1.212909

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	C14	1.780591
S1	N8	1.665481
S1	O3	1.448164
S1	O2	1.440360
O4	C26	1.422924
O4	C20	1.323196
O5	C20	1.199923
O6	C25	1.432296
O6	C24	1.312118
O7	C21	1.204232
N8	C21	1.367077
N8	H30	1.027050
N9	C21	1.392116
N9	C22	1.369270
N9	H46	1.009129
N10	C23	1.336457
N10	C22	1.318882
N11	C24	1.331336
N11	C22	1.326661
N12	C23	1.336234
N12	C24	1.312996
N13	C28	1.439910
N13	C23	1.335411
N13	H36	1.004513
C14	C15	1.394374
C14	C16	1.385117
C15	C20	1.494246
C15	C17	1.388607
C16	C18	1.386053
C16	H29	1.079906
C17	C19	1.386601
C17	H31	1.081677
C18	C19	1.384048
C18	H32	1.081274
C19	H33	1.081678
C25	C27	1.509280
C25	H34	1.092808
C25	H35	1.091525
C26	H39	1.090250
C26	H37	1.090180
C26	H38	1.086144
C27	H40	1.089838
C27	H41	1.089570
C27	H42	1.089440
C28	H44	1.090590
C28	H43	1.089564
C28	H45	1.086802

Total SCF energy

	Value	Units
Total Energy	-1760.70059448	Eh
Nuclear Repulsion	3012.20017246	Eh
Electronic Energy	-4772.90076694	Eh
One Electron Energy	-8401.57279606	Eh
Two Electron Energy	3628.67202911	Eh
Potential Energy	-3515.12931377	Eh
Kinetic Energy	1754.42871929	Eh
Virial Ratio	2.00357488
Dispersion correction	-0.024941596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.33979	8.67287	-0.66693
y	7.34272	-7.80803	-0.46531
z	-12.30719	10.34074	-1.96644
μ [Debye]			5.40883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70059448	Eh
Final Single Point Energy	-1760.72553608
Nuclear Repulsion	3012.20017246	Eh
Dispersion correction	-0.024941596	Eh

Report data

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