mefenacet_CONF2_gas

Title:	mefenacet_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367514
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
mefenacet_CONF2_gas
S	1.473783	0.721928	1.607687
O	-0.997783	1.365232	1.047814
O	-2.954184	1.399206	-1.947318
N	-2.237209	-0.478202	-0.943510
N	0.467166	1.225841	-0.732925
C	-1.750978	-1.191265	0.177704
C	-2.424252	0.865950	-0.997395
C	-2.028312	1.777130	0.165033
C	2.517307	0.595298	0.222386
C	1.789767	0.907251	-0.938168
C	-2.544327	-1.224043	-2.156223
C	-0.547719	-1.882743	0.085705
C	-2.483478	-1.240277	1.356748
C	0.186569	1.156554	0.511041
C	3.858258	0.247936	0.170356
C	2.425012	0.863395	-2.174765
C	-0.079897	-2.608449	1.168931
C	-2.001355	-1.949959	2.445310
C	4.473774	0.211294	-1.069514
C	3.762053	0.515428	-2.229965
C	-0.801263	-2.639095	2.353270
H	-1.772075	2.733993	-0.293261
H	-2.899670	1.929378	0.803072
H	-1.914108	-0.906357	-2.986888
H	-3.584745	-1.085288	-2.447721
H	-2.374787	-2.280151	-1.966846
H	0.028927	-1.833188	-0.829363
H	-3.432992	-0.723512	1.418758
H	4.412073	0.011044	1.068913
H	1.865821	1.103131	-3.068930
H	0.861596	-3.135550	1.091719
H	-2.572844	-1.975168	3.363634
H	5.519658	-0.056150	-1.135795
H	4.265045	0.479329	-3.186932
H	-0.429140	-3.197512	3.201736

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	C9	1.738976
S1	C14	1.745982
O2	C8	1.418080
O2	C14	1.316952
O3	C7	1.211422
N4	C7	1.358173
N4	C6	1.414921
N4	C11	1.456459
N5	C14	1.277101
N5	C10	1.375826
C6	C12	1.390841
C6	C13	1.388922
C7	C8	1.529136
C8	H23	1.090659
C8	H22	1.091457
C9	C10	1.404818
C9	C15	1.386188
C10	C16	1.390910
C11	H24	1.090002
C11	H26	1.086265
C11	H25	1.089355
C12	H27	1.082740
C12	C17	1.385238
C13	C18	1.386022
C13	H28	1.082806
C15	H29	1.081773
C15	C19	1.384731
C16	C20	1.382681
C16	H30	1.081526
C17	H31	1.081761
C17	C21	1.387071
C18	C21	1.386939
C18	H32	1.081922
C19	H33	1.081570
C19	C20	1.394880
C20	H34	1.081707
C21	H35	1.081758

Total SCF energy

	Value	Units
Total Energy	-1276.36169059	Eh
Nuclear Repulsion	1829.93173999	Eh
Electronic Energy	-3106.29343058	Eh
One Electron Energy	-5380.16815300	Eh
Two Electron Energy	2273.87472242	Eh
Potential Energy	-2548.40540133	Eh
Kinetic Energy	1272.04371074	Eh
Virial Ratio	2.00339452
Dispersion correction	-0.019916438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.42903	3.02180	0.59277
y	-8.43123	7.42826	-1.00297
z	-4.63015	5.49826	0.86811
μ [Debye]			3.69301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.36169059	Eh
Final Single Point Energy	-1276.38160702
Nuclear Repulsion	1829.93173999	Eh
Dispersion correction	-0.019916438	Eh

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