ethametsulfuron_CONF457_gas

Title:	ethametsulfuron_CONF457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428477
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_CONF457_gas
S	1.835350	-0.400954	-1.478832
O	1.838402	1.038374	-1.639088
O	2.200353	-1.271602	-2.566654
O	2.924339	2.372527	1.338262
O	0.982480	1.272042	1.204917
O	-2.916011	2.267266	-0.479344
O	0.570265	-2.982516	-0.628472
N	0.284818	-0.748592	-0.980611
N	-1.452315	-2.079617	-0.199854
N	-3.586033	-1.551872	0.371623
N	-2.123464	0.137364	-0.370852
N	-4.328241	0.700995	0.221202
N	-5.720423	-0.954070	0.929309
C	2.862856	-0.813896	-0.083947
C	3.025631	0.072781	0.979829
C	3.586583	-1.993143	-0.147610
C	3.946013	-0.239853	1.971405
C	4.479051	-2.304209	0.866371
C	4.662374	-1.425936	1.920203
C	2.181369	1.292555	1.157530
C	-0.126214	-2.000177	-0.615361
C	-2.419390	-1.119454	-0.065741
C	-4.509651	-0.593964	0.495786
C	-3.122288	1.001459	-0.202635
C	-1.617414	2.685379	-0.915836
C	2.229992	3.596335	1.549778
C	-1.675305	4.175846	-1.146118
C	-6.079068	-2.302100	1.285799
H	3.454930	-2.661480	-0.985618
H	-0.359475	0.035013	-0.819848
H	4.096751	0.441960	2.797448
H	5.036326	-3.229787	0.822350
H	5.367800	-1.659043	2.706374
H	-0.871863	2.435560	-0.158869
H	-1.344332	2.163520	-1.836345
H	-6.387312	-0.209801	1.031140
H	1.597369	3.552902	2.436657
H	2.996412	4.354107	1.684361
H	1.613315	3.852359	0.687875
H	-2.406393	4.436458	-1.910595
H	-1.927894	4.712544	-0.232161
H	-0.699177	4.523058	-1.484434
H	-5.513986	-2.661196	2.146753
H	-5.908756	-2.991984	0.460147
H	-7.136384	-2.321470	1.536432
H	-1.742749	-3.009956	0.061759

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	1.781009
S1	N8	1.665301
S1	O2	1.448225
S1	O3	1.440351
O4	C26	1.422871
O4	C20	1.323257
O5	C20	1.200000
O6	C25	1.432375
O6	C24	1.312016
O7	C21	1.204261
N8	C21	1.367048
N8	H30	1.027129
N9	C21	1.391941
N9	C22	1.369355
N9	H46	1.009120
N10	C23	1.336441
N10	C22	1.318836
N11	C24	1.331393
N11	C22	1.326747
N12	C23	1.336123
N12	C24	1.313103
N13	C28	1.439756
N13	C23	1.335510
N13	H36	1.004513
C14	C15	1.394386
C14	C16	1.385084
C15	C20	1.494056
C15	C17	1.388548
C16	C18	1.386152
C16	H29	1.079937
C17	C19	1.386574
C17	H31	1.081637
C18	C19	1.384028
C18	H32	1.081290
C19	H33	1.081679
C25	C27	1.509262
C25	H35	1.092816
C25	H34	1.091446
C26	H39	1.090282
C26	H37	1.090253
C26	H38	1.086154
C27	H42	1.089881
C27	H41	1.089570
C27	H40	1.089419
C28	H43	1.090646
C28	H44	1.089333
C28	H45	1.086788

Total SCF energy

	Value	Units
Total Energy	-1760.70073964	Eh
Nuclear Repulsion	3012.69410915	Eh
Electronic Energy	-4773.39484879	Eh
One Electron Energy	-8402.55756894	Eh
Two Electron Energy	3629.16272015	Eh
Potential Energy	-3515.12961503	Eh
Kinetic Energy	1754.42887539	Eh
Virial Ratio	2.00357488
Dispersion correction	-0.024976533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.17162	8.52851	-0.64312
y	11.90860	-11.50232	0.40628
z	8.32837	-6.33270	1.99567
μ [Debye]			5.42860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70073964	Eh
Final Single Point Energy	-1760.72571617
Nuclear Repulsion	3012.69410915	Eh
Dispersion correction	-0.024976533	Eh

Report data

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