ethametsulfuron_CONF422_gas

Title:	ethametsulfuron_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428504
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_CONF422_gas
S	2.090560	-0.006649	-1.480361
O	2.202294	1.434593	-1.399098
O	2.465873	-0.715886	-2.676394
O	3.244356	2.212834	1.724873
O	1.213871	1.333637	1.395932
O	-5.664519	-0.418873	0.205028
O	0.605414	-2.588311	-1.195870
N	0.490737	-0.312508	-1.128909
N	-1.387787	-1.631281	-0.756715
N	-1.916241	0.617332	-0.532165
N	-3.533902	-1.074196	-0.268914
N	-4.155412	1.188273	-0.018214
N	-2.560022	2.795891	-0.273787
C	2.988219	-0.717479	-0.117612
C	3.147325	-0.020496	1.079091
C	3.612986	-1.936649	-0.323007
C	3.961843	-0.564944	2.062743
C	4.399124	-2.479966	0.680969
C	4.576764	-1.792590	1.869108
C	2.410228	1.242907	1.387270
C	-0.027903	-1.574982	-1.046172
C	-2.303886	-0.643980	-0.513022
C	-2.887168	1.503796	-0.272794
C	-4.409989	-0.104037	-0.033095
C	-6.056413	-1.791321	0.234799
C	2.664528	3.470636	2.048820
C	-5.745389	-2.448899	1.562003
C	-1.227636	3.294215	-0.514140
H	3.487495	-2.455421	-1.261842
H	-0.112325	0.478295	-0.871630
H	4.109277	-0.032081	2.992473
H	4.879292	-3.436157	0.525326
H	5.199636	-2.207424	2.650110
H	-7.132159	-1.766047	0.064034
H	-5.594201	-2.337764	-0.588273
H	-3.310213	3.434671	-0.077992
H	2.129440	3.885580	1.194461
H	1.979816	3.394614	2.893712
H	3.493551	4.122741	2.307883
H	-6.192066	-1.898756	2.389823
H	-6.157223	-3.458625	1.572278
H	-4.672539	-2.524327	1.730388
H	-0.517211	2.924106	0.224650
H	-1.254615	4.379260	-0.454366
H	-0.863208	3.019786	-1.504656
H	-1.754653	-2.570058	-0.710297

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	1.779931
S1	N8	1.666284
S1	O2	1.447849
S1	O3	1.440268
O4	C26	1.422395
O4	C20	1.323066
O5	C20	1.199824
O6	C25	1.427614
O6	C24	1.315169
O7	C21	1.204299
N8	C21	1.367360
N8	H30	1.027252
N9	C21	1.391488
N9	C22	1.368717
N9	H46	1.008983
N10	C23	1.340071
N10	C22	1.319675
N11	C24	1.328287
N11	C22	1.325750
N12	C23	1.331469
N12	C24	1.317230
N13	C28	1.442688
N13	C23	1.332867
N13	H36	1.004571
C14	C15	1.393986
C14	C16	1.385242
C15	C20	1.494816
C15	C17	1.388321
C16	C18	1.386064
C16	H29	1.079946
C17	C19	1.386628
C17	H31	1.081701
C18	C19	1.384094
C18	H32	1.081243
C19	H33	1.081675
C25	C27	1.513478
C25	H35	1.090728
C25	H34	1.089509
C26	H38	1.090162
C26	H37	1.090150
C26	H39	1.086109
C27	H41	1.090532
C27	H40	1.089708
C27	H42	1.088600
C28	H45	1.090523
C28	H43	1.089722
C28	H44	1.087025

Total SCF energy

	Value	Units
Total Energy	-1760.70030212	Eh
Nuclear Repulsion	2989.83331061	Eh
Electronic Energy	-4750.53361273	Eh
One Electron Energy	-8356.78332000	Eh
Two Electron Energy	3606.24970727	Eh
Potential Energy	-3515.13343188	Eh
Kinetic Energy	1754.43312976	Eh
Virial Ratio	2.00357219
Dispersion correction	-0.024853130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.51361	11.22583	-0.28778
y	3.20061	-2.70512	0.49549
z	12.67000	-10.78389	1.88611
μ [Debye]			5.01047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70030212	Eh
Final Single Point Energy	-1760.72515525
Nuclear Repulsion	2989.83331061	Eh
Dispersion correction	-0.024853130	Eh

Report data

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