mefenacet_CONF6_gas

Title:	mefenacet_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367511
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_CONF6_gas
S	1.498774	2.962005	-0.810251
O	-0.824798	1.779655	-1.024321
O	-1.698622	1.433403	1.485034
N	-2.326217	-0.714175	1.136035
N	0.922517	0.504354	-0.204840
C	-2.323935	-1.863552	0.301246
C	-1.875157	0.506116	0.732309
C	-1.689398	0.689701	-0.775233
C	2.773458	1.947855	-0.200374
C	2.260761	0.668542	0.068108
C	-2.588603	-0.946497	2.545374
C	-3.529447	-2.401108	-0.131617
C	-1.126505	-2.482312	-0.040973
C	0.425560	1.594819	-0.652786
C	4.105005	2.262009	0.020496
C	3.109660	-0.311555	0.571086
C	-3.538971	-3.550924	-0.906524
C	-1.139949	-3.624643	-0.826342
C	4.934330	1.272537	0.520930
C	4.438746	-0.002232	0.793227
C	-2.344363	-4.162977	-1.256339
H	-1.330023	-0.206577	-1.279889
H	-2.648555	0.966805	-1.216240
H	-1.743806	-1.442377	3.028105
H	-3.467116	-1.580909	2.655400
H	-2.767766	-0.000473	3.047063
H	-4.457729	-1.913127	0.138309
H	-0.192178	-2.042100	0.284183
H	4.489342	3.251315	-0.188573
H	2.720729	-1.298464	0.783175
H	-4.480292	-3.964953	-1.242553
H	-0.206074	-4.096614	-1.101368
H	5.977256	1.493522	0.702946
H	5.104484	-0.759572	1.184904
H	-2.351700	-5.057190	-1.865231

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	1.739330
S1	C14	1.745217
O2	C14	1.317421
O2	C8	1.413357
O3	C7	1.207320
N4	C11	1.452259
N4	C7	1.362189
N4	C6	1.420544
N5	C10	1.375629
N5	C14	1.279350
C6	C12	1.389099
C6	C13	1.390617
C7	C8	1.529998
C8	H22	1.089561
C8	H23	1.091447
C9	C10	1.404131
C9	C15	1.385819
C10	C16	1.390758
C11	H24	1.092066
C11	H26	1.085704
C11	H25	1.089206
C12	H27	1.082909
C12	C17	1.386596
C13	C18	1.386328
C13	H28	1.082811
C15	H29	1.081735
C15	C19	1.384655
C16	C20	1.382569
C16	H30	1.081776
C17	H31	1.081860
C17	C21	1.387108
C18	H32	1.081905
C18	C21	1.387557
C19	H33	1.081508
C19	C20	1.394556
C20	H34	1.081749
C21	H35	1.081860

Total SCF energy

	Value	Units
Total Energy	-1276.36636009	Eh
Nuclear Repulsion	1735.23935958	Eh
Electronic Energy	-3011.60571968	Eh
One Electron Energy	-5190.96387055	Eh
Two Electron Energy	2179.35815087	Eh
Potential Energy	-2548.39526788	Eh
Kinetic Energy	1272.02890779	Eh
Virial Ratio	2.00340987
Dispersion correction	-0.016356804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.34600	5.00675	-0.33924
y	-15.73470	14.33606	-1.39864
z	4.28337	-4.72844	-0.44507
μ [Debye]			3.82907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.36636009	Eh
Final Single Point Energy	-1276.3827169
Nuclear Repulsion	1735.23935958	Eh
Dispersion correction	-0.016356804	Eh

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