ethametsulfuron_CONF411_gas

Title:	ethametsulfuron_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428514
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_CONF411_gas
S	1.797244	-0.232060	-1.458858
O	1.807301	1.214750	-1.523000
O	2.138805	-1.028643	-2.609331
O	2.937503	2.318815	1.580334
O	0.987308	1.256422	1.325674
O	-2.984100	2.360024	-0.294385
O	0.543357	-2.858846	-0.748163
N	0.252544	-0.608436	-0.960838
N	-1.472956	-1.985949	-0.237630
N	-3.612255	-1.507741	0.350863
N	-2.160157	0.233269	-0.287380
N	-4.378372	0.740910	0.302842
N	-5.756783	-0.960285	0.921952
C	2.843523	-0.743781	-0.111563
C	3.024118	0.062041	1.012429
C	3.563898	-1.915686	-0.273382
C	3.959425	-0.324855	1.963253
C	4.471848	-2.301791	0.700225
C	4.673080	-1.504142	1.812989
C	2.186719	1.267208	1.292935
C	-0.153727	-1.880183	-0.666320
C	-2.447034	-1.040476	-0.053653
C	-4.547152	-0.567283	0.514637
C	-3.171895	1.077659	-0.091159
C	-1.704015	2.841836	-0.718742
C	2.251229	3.524031	1.898340
C	-1.466933	2.652840	-2.201637
C	-6.100233	-2.326409	1.219730
H	3.417660	-2.519885	-1.156378
H	-0.387417	0.163128	-0.740201
H	4.124035	0.293112	2.835396
H	5.026714	-3.221862	0.578941
H	5.390009	-1.794897	2.568941
H	-1.732977	3.903709	-0.476308
H	-0.908863	2.390886	-0.123499
H	-6.431089	-0.228152	1.057213
H	3.022788	4.260418	2.103804
H	1.640489	3.860905	1.060682
H	1.614216	3.405664	2.775176
H	-1.437102	1.602553	-2.486657
H	-2.238952	3.148106	-2.789828
H	-0.503747	3.087199	-2.468203
H	-5.903745	-2.980384	0.371048
H	-7.161688	-2.372244	1.449417
H	-5.545099	-2.710549	2.076626
H	-1.758796	-2.931437	-0.031090

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	1.780944
S1	N8	1.666067
S1	O2	1.448266
S1	O3	1.440415
O4	C26	1.422900
O4	C20	1.323689
O5	C20	1.199906
O6	C25	1.432075
O6	C24	1.311879
O7	C21	1.204328
N8	C21	1.367164
N8	H30	1.026422
N9	C21	1.391160
N9	C22	1.369889
N9	H46	1.009114
N10	C23	1.336157
N10	C22	1.318981
N11	C24	1.332333
N11	C22	1.326406
N12	C23	1.335931
N12	C24	1.313097
N13	C28	1.439765
N13	C23	1.335501
N13	H36	1.004491
C14	C15	1.394748
C14	C16	1.385095
C15	C20	1.494104
C15	C17	1.388724
C16	C18	1.386132
C16	H29	1.079872
C17	C19	1.386579
C17	H31	1.081487
C18	C19	1.383829
C18	H32	1.081257
C19	H33	1.081660
C25	C27	1.513574
C25	H35	1.090842
C25	H34	1.089581
C26	H39	1.090247
C26	H38	1.090027
C26	H37	1.086179
C27	H42	1.089703
C27	H41	1.089619
C27	H40	1.088682
C28	H45	1.090875
C28	H43	1.089290
C28	H44	1.086988

Total SCF energy

	Value	Units
Total Energy	-1760.69941015	Eh
Nuclear Repulsion	3030.47626764	Eh
Electronic Energy	-4791.17567778	Eh
One Electron Energy	-8438.16828096	Eh
Two Electron Energy	3646.99260317	Eh
Potential Energy	-3515.12872617	Eh
Kinetic Energy	1754.42931602	Eh
Virial Ratio	2.00357387
Dispersion correction	-0.025965877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.54894	7.99134	-0.55760
y	7.73048	-7.51908	0.21139
z	6.18557	-4.21863	1.96694
μ [Debye]			5.22427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69941015	Eh
Final Single Point Energy	-1760.72537603
Nuclear Repulsion	3030.47626764	Eh
Dispersion correction	-0.025965877	Eh

Report data

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