ethametsulfuron_CONF452_gas

Title:	ethametsulfuron_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428482
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_CONF452_gas
S	1.828142	-0.398138	-1.468466
O	1.835095	1.041820	-1.623702
O	2.181219	-1.266917	-2.561714
O	2.963645	2.373806	1.316433
O	1.012066	1.285623	1.228087
O	-2.911480	2.281121	-0.432786
O	0.556178	-2.980212	-0.628619
N	0.280538	-0.741730	-0.958774
N	-1.464374	-2.074113	-0.198130
N	-3.603688	-1.548137	0.352247
N	-2.125955	0.147594	-0.344066
N	-4.338147	0.708478	0.223044
N	-5.745713	-0.954219	0.882398
C	2.863619	-0.817798	-0.082357
C	3.042324	0.070429	0.977315
C	3.576261	-2.003645	-0.148255
C	3.968118	-0.246816	1.962126
C	4.473763	-2.319561	0.859850
C	4.673530	-1.439364	1.909054
C	2.209897	1.297996	1.157877
C	-0.136713	-1.995492	-0.608073
C	-2.429852	-1.112687	-0.061973
C	-4.527206	-0.590050	0.475020
C	-3.125276	1.011801	-0.178307
C	-1.604961	2.701591	-0.842325
C	2.282323	3.604751	1.528519
C	-1.653072	4.195932	-1.048648
C	-6.111075	-2.307386	1.212159
H	3.432151	-2.673187	-0.983265
H	-0.360604	0.043402	-0.793317
H	4.130982	0.436039	2.784933
H	5.022767	-3.249933	0.814107
H	5.383363	-1.675921	2.690174
H	-0.871751	2.436379	-0.078721
H	-1.319876	2.194317	-1.767381
H	-6.415576	-0.211817	0.977766
H	1.640293	3.850087	0.682347
H	1.677896	3.579551	2.435443
H	3.056306	4.360365	1.626512
H	-2.369813	4.472987	-1.820838
H	-1.918323	4.718420	-0.130092
H	-0.669738	4.543974	-1.364719
H	-5.547942	-2.684411	2.066892
H	-5.943024	-2.983023	0.373715
H	-7.168984	-2.326622	1.461894
H	-1.759487	-3.006746	0.049712

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	1.780344
S1	N8	1.665209
S1	O2	1.448318
S1	O3	1.440358
O4	C26	1.422816
O4	C20	1.323119
O5	C20	1.199951
O6	C25	1.432309
O6	C24	1.312113
O7	C21	1.204240
N8	C21	1.367117
N8	H30	1.027069
N9	C21	1.391732
N9	C22	1.369316
N9	H46	1.009119
N10	C23	1.336372
N10	C22	1.318744
N11	C24	1.331530
N11	C22	1.326740
N12	C23	1.336192
N12	C24	1.313066
N13	C28	1.439893
N13	C23	1.335416
N13	H36	1.004476
C14	C15	1.394198
C14	C16	1.385076
C15	C20	1.494141
C15	C17	1.388377
C16	C18	1.386214
C16	H29	1.079952
C17	C19	1.386576
C17	H31	1.081585
C18	C19	1.384010
C18	H32	1.081245
C19	H33	1.081652
C25	C27	1.509284
C25	H35	1.092854
C25	H34	1.091341
C26	H38	1.090173
C26	H37	1.090137
C26	H39	1.086096
C27	H42	1.089945
C27	H41	1.089540
C27	H40	1.089383
C28	H43	1.090796
C28	H44	1.089823
C28	H45	1.087156

Total SCF energy

	Value	Units
Total Energy	-1760.70070625	Eh
Nuclear Repulsion	3011.54312696	Eh
Electronic Energy	-4772.24383321	Eh
One Electron Energy	-8400.24626111	Eh
Two Electron Energy	3628.00242790	Eh
Potential Energy	-3515.13065242	Eh
Kinetic Energy	1754.42994617	Eh
Virial Ratio	2.00357424
Dispersion correction	-0.024978343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.06274	8.42672	-0.63602
y	11.90591	-11.51143	0.39448
z	8.32056	-6.35509	1.96546
μ [Debye]			5.34574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70070625	Eh
Final Single Point Energy	-1760.72568459
Nuclear Repulsion	3011.54312696	Eh
Dispersion correction	-0.024978343	Eh

Report data

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