metosulam_CONF53_gas

Title:	metosulam_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429879
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13Cl2N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
metosulam_CONF53_gas
Cl	4.109317	1.295598	-1.322624
Cl	0.408236	-1.384063	1.533098
S	0.967116	-0.251191	-2.171985
O	-2.880787	1.994012	1.074318
O	1.207827	1.148172	-2.399526
O	1.051708	-1.265437	-3.186037
O	-5.274067	-1.997881	1.076168
N	-2.160133	0.130009	-0.141694
N	2.002991	-0.739398	-0.945854
N	-1.061224	0.651428	-0.699792
N	-1.328228	-1.503619	-1.341952
N	-3.364685	-1.917109	-0.153541
C	-0.621806	-0.374006	-1.388311
C	2.215783	0.095114	0.163572
C	-2.327811	-1.184147	-0.544972
C	-3.033650	0.743540	0.707661
C	3.162710	1.121388	0.096686
C	3.394257	1.986008	1.166505
C	1.534510	-0.084539	1.368495
C	-4.096986	-0.003615	1.119584
C	2.674209	1.773925	2.335038
C	-4.218094	-1.334713	0.642471
C	1.765633	0.737996	2.454411
C	4.399395	3.090918	1.073816
C	-1.589585	2.565800	1.327157
C	-5.433017	-3.343825	0.649129
H	1.935901	-1.732976	-0.757834
H	-4.824597	0.414160	1.798276
H	2.843949	2.425375	3.182669
H	1.239477	0.570146	3.383630
H	4.422001	3.671473	1.994387
H	5.402981	2.702738	0.897095
H	4.170729	3.769215	0.251502
H	-0.932501	1.864279	1.840752
H	-1.782030	3.416937	1.974564
H	-1.111165	2.892267	0.408927
H	-4.596304	-3.966283	0.966415
H	-6.349381	-3.693291	1.116557
H	-5.521914	-3.412246	-0.434917

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.714892
Cl2	C19	1.727527
S3	C13	1.775923
S3	O6	1.436716
S3	N9	1.677731
S3	O5	1.438031
O4	C25	1.434598
O4	C16	1.312054
O7	C22	1.320214
O7	C26	1.420983
N8	C16	1.364132
N8	N10	1.338265
N8	C15	1.384830
N9	C14	1.404463
N9	H27	1.013435
N10	C13	1.310977
N11	C13	1.333119
N11	C15	1.317727
N12	C22	1.304273
N12	C15	1.328743
C14	C17	1.397992
C14	C19	1.395796
C16	C20	1.363306
C17	C18	1.394882
C18	C24	1.496569
C18	C21	1.388855
C19	C23	1.381736
C20	H28	1.079155
C20	C22	1.419199
C21	H29	1.082440
C21	C23	1.383080
C23	H30	1.080954
C24	H31	1.088580
C24	H33	1.090218
C24	H32	1.090458
C25	H34	1.089803
C25	H35	1.086557
C25	H36	1.085639
C26	H38	1.086434
C26	H37	1.090052
C26	H39	1.089835

Total SCF energy

	Value	Units
Total Energy	-2434.65235365	Eh
Nuclear Repulsion	3072.77734946	Eh
Electronic Energy	-5507.42970311	Eh
One Electron Energy	-9457.47863225	Eh
Two Electron Energy	3950.04892914	Eh
Potential Energy	-4862.76092315	Eh
Kinetic Energy	2428.10856950	Eh
Virial Ratio	2.00269501
Dispersion correction	-0.024212317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.60478	9.81117	-0.79361
y	8.06211	-7.30836	0.75375
z	15.58455	-12.58246	3.00209
μ [Debye]			8.12204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65235365	Eh
Final Single Point Energy	-2434.67656596
Nuclear Repulsion	3072.77734946	Eh
Dispersion correction	-0.024212317	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License