ethametsulfuron_CONF421_gas

Title:	ethametsulfuron_CONF421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428505
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_CONF421_gas
S	1.521627	-1.994668	-0.157904
O	1.819904	-2.894992	-1.241707
O	1.075423	-2.491812	1.126589
O	2.507885	-0.592079	3.525974
O	0.976600	0.288243	2.153262
O	-4.763030	2.658924	-1.566064
O	1.290703	-0.229980	-2.563944
N	0.321492	-0.937193	-0.625340
N	-0.736064	0.593468	-2.020203
N	-2.021372	0.191648	-0.130277
N	-2.742481	1.641089	-1.840942
N	-4.106719	1.296631	0.053384
N	-3.374120	-0.114091	1.687100
C	2.947512	-0.962049	0.103637
C	3.128512	-0.279300	1.305389
C	3.921985	-0.946641	-0.880872
C	4.317899	0.407650	1.507625
C	5.091131	-0.231343	-0.674551
C	5.290171	0.439714	0.519566
C	2.064323	-0.178235	2.350324
C	0.373871	-0.211776	-1.783376
C	-1.873252	0.806099	-1.288856
C	-3.164434	0.473973	0.509503
C	-3.837204	1.840703	-1.115568
C	-4.595255	3.287536	-2.836798
C	1.588659	-0.541450	4.610201
C	-4.973227	2.375550	-3.984049
C	-2.443461	-1.017726	2.318554
H	3.768344	-1.492190	-1.800108
H	-0.454349	-0.759692	0.024362
H	4.483095	0.931223	2.439650
H	5.848199	-0.210608	-1.446240
H	6.206846	0.988258	0.689384
H	-5.261450	4.148787	-2.798570
H	-3.573640	3.652620	-2.949917
H	-4.241669	0.114646	2.138976
H	0.727562	-1.183023	4.422630
H	2.130646	-0.907881	5.477105
H	1.240451	0.474353	4.797942
H	-4.937914	2.934902	-4.919546
H	-4.286777	1.535138	-4.071910
H	-5.985531	1.990055	-3.864989
H	-2.272736	-1.912077	1.718119
H	-2.864433	-1.327707	3.271632
H	-1.480386	-0.542937	2.504255
H	-0.684856	1.112665	-2.883823

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	1.779847
S1	N8	1.666455
S1	O3	1.447816
S1	O2	1.440202
O4	C26	1.422353
O4	C20	1.322939
O5	C20	1.199824
O6	C25	1.427609
O6	C24	1.315137
O7	C21	1.204242
N8	C21	1.367487
N8	H30	1.027399
N9	C21	1.391568
N9	C22	1.368677
N9	H46	1.008973
N10	C23	1.340006
N10	C22	1.319771
N11	C24	1.328319
N11	C22	1.325732
N12	C23	1.331432
N12	C24	1.317232
N13	C28	1.442712
N13	C23	1.332862
N13	H36	1.004566
C14	C15	1.393957
C14	C16	1.385313
C15	C20	1.494858
C15	C17	1.388323
C16	C18	1.386045
C16	H29	1.079919
C17	C19	1.386579
C17	H31	1.081707
C18	C19	1.384142
C18	H32	1.081243
C19	H33	1.081680
C25	C27	1.513528
C25	H35	1.090770
C25	H34	1.089509
C26	H39	1.090115
C26	H37	1.090086
C26	H38	1.086068
C27	H40	1.090539
C27	H42	1.089744
C27	H41	1.088681
C28	H43	1.090657
C28	H45	1.089689
C28	H44	1.087043

Total SCF energy

	Value	Units
Total Energy	-1760.70022104	Eh
Nuclear Repulsion	2985.87679851	Eh
Electronic Energy	-4746.57701955	Eh
One Electron Energy	-8348.88253077	Eh
Two Electron Energy	3602.30551122	Eh
Potential Energy	-3515.13281101	Eh
Kinetic Energy	1754.43258997	Eh
Virial Ratio	2.00357245
Dispersion correction	-0.024820095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00567	10.98534	-0.02034
y	9.22380	-7.81333	1.41046
z	3.07298	-1.88716	1.18582
μ [Debye]			4.68408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70022104	Eh
Final Single Point Energy	-1760.72504113
Nuclear Repulsion	2985.87679851	Eh
Dispersion correction	-0.024820095	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License