ethoxisulfuron_CONF1300_gas

Title:	ethoxisulfuron_CONF1300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427805
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1300_gas
S	2.074515	1.809919	-0.389307
O	2.846764	0.386369	-0.367017
O	1.180227	-1.652040	-0.070963
O	2.386304	2.374372	0.892092
O	2.339807	2.476040	-1.627436
O	-1.380265	1.008316	3.670517
O	-5.132555	-0.798623	1.616168
O	-0.020772	0.912059	-2.482318
N	0.478361	1.389361	-0.291595
N	-1.580888	0.520143	-0.905077
N	-1.453280	0.783349	1.401114
N	-3.355769	-0.136075	0.351138
C	2.688200	-0.489770	-1.424254
C	1.831269	-1.580382	-1.245688
C	3.397583	-0.316284	-2.593601
C	1.707338	-2.497435	-2.282818
C	3.264933	-1.237266	-3.622356
C	2.419768	-2.319433	-3.461299
C	0.412253	-2.806082	0.205832
C	-0.320538	0.946528	-1.322490
C	-2.142305	0.389547	0.341015
C	-0.074175	-2.722121	1.633109
C	-2.033748	0.635607	2.587967
C	-3.922220	-0.275968	1.540155
C	-3.302189	0.096531	2.728267
C	-0.066151	1.535539	3.532865
C	-5.782637	-1.179926	0.413718
H	4.051834	0.538179	-2.695466
H	1.051685	-3.351820	-2.190117
H	3.816628	-1.102058	-4.541794
H	2.305281	-3.041893	-4.258218
H	1.018988	-3.708651	0.067355
H	-0.438106	-2.873610	-0.483807
H	0.097477	1.287150	0.657733
H	-2.168954	0.210154	-1.664020
H	-0.704289	-1.848416	1.789405
H	-0.664192	-3.606109	1.873189
H	0.760108	-2.673244	2.331888
H	-3.775075	-0.024373	3.690542
H	-0.051554	2.446928	2.934432
H	0.263396	1.766339	4.541772
H	0.618828	0.810652	3.090566
H	-6.746196	-1.580781	0.716394
H	-5.934865	-0.329171	-0.250863
H	-5.222825	-1.945289	-0.124431

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	N9	1.653519
S1	O2	1.619679
S1	O4	1.434504
S1	O5	1.430755
O2	C13	1.382213
O3	C19	1.413581
O3	C14	1.344979
O6	C26	1.422606
O6	C23	1.318282
O7	C27	1.419114
O7	C24	1.320552
O8	C20	1.198436
N9	C20	1.377347
N9	H34	1.027980
N10	C20	1.394460
N10	C21	1.372949
N10	H35	1.008915
N11	C23	1.329433
N11	C21	1.324253
N12	C24	1.324461
N12	C21	1.322451
C13	C14	1.398446
C13	C15	1.378657
C14	C16	1.389958
C15	C17	1.387134
C15	H28	1.080985
C16	C18	1.388546
C16	H29	1.080948
C17	C18	1.382508
C17	H30	1.080747
C18	H31	1.081728
C19	C22	1.510226
C19	H33	1.096938
C19	H32	1.096328
C22	H37	1.089584
C22	H38	1.089362
C22	H36	1.088500
C23	C25	1.385363
C24	C25	1.390972
C25	H39	1.078987
C26	H42	1.091002
C26	H40	1.090397
C26	H41	1.086169
C27	H45	1.090309
C27	H44	1.090241
C27	H43	1.086620

Total SCF energy

	Value	Units
Total Energy	-1726.36714882	Eh
Nuclear Repulsion	2951.50328817	Eh
Electronic Energy	-4677.87043699	Eh
One Electron Energy	-8234.50687715	Eh
Two Electron Energy	3556.63644016	Eh
Potential Energy	-3446.52804330	Eh
Kinetic Energy	1720.16089448	Eh
Virial Ratio	2.00360795
Dispersion correction	-0.027151888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.38793	8.43758	-1.95035
y	-18.15861	16.19129	-1.96732
z	5.55667	-4.82754	0.72913
μ [Debye]			7.28120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36714882	Eh
Final Single Point Energy	-1726.39430071
Nuclear Repulsion	2951.50328817	Eh
Dispersion correction	-0.027151888	Eh

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