mefenacet_CONF4_gas

Title:	mefenacet_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367512
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_CONF4_gas
S	1.526155	0.747725	1.521300
O	-0.928926	1.491975	1.025660
O	-3.155702	1.392126	-1.785868
N	-2.387606	-0.442755	-0.747209
N	0.452419	1.192165	-0.802411
C	-1.707915	-1.118343	0.296627
C	-2.527815	0.902284	-0.871742
C	-1.981499	1.886190	0.162984
C	2.502908	0.495299	0.105880
C	1.747511	0.792875	-1.040674
C	-2.931992	-1.247451	-1.833332
C	-0.546651	-1.828920	0.009570
C	-2.213665	-1.122862	1.589388
C	0.220460	1.197277	0.453770
C	3.819196	0.069033	0.021873
C	2.331225	0.656182	-2.295855
C	0.106284	-2.528360	1.011024
C	-1.546009	-1.807001	2.593674
C	4.382670	-0.061194	-1.236156
C	3.643849	0.230049	-2.382968
C	-0.388679	-2.514953	2.306693
H	-1.693779	2.773037	-0.404133
H	-2.800001	2.161708	0.829184
H	-2.787318	-2.296540	-1.593381
H	-2.439655	-1.028301	-2.780502
H	-3.998149	-1.062996	-1.956834
H	-0.146664	-1.815500	-0.996393
H	-3.130078	-0.589544	1.808516
H	4.393543	-0.156583	0.910396
H	1.752769	0.886326	-3.180288
H	1.014594	-3.068532	0.779623
H	-1.940003	-1.796842	3.601255
H	5.408491	-0.391410	-1.327913
H	4.105905	0.122104	-3.355104
H	0.127199	-3.052748	3.090856

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	1.738154
S1	C14	1.745439
O2	C8	1.416872
O2	C14	1.317191
O3	C7	1.212359
N4	C7	1.358049
N4	C6	1.417037
N4	C11	1.457242
N5	C14	1.277428
N5	C10	1.376032
C6	C13	1.388177
C6	C12	1.391350
C7	C8	1.528787
C8	H23	1.090724
C8	H22	1.091285
C9	C10	1.404906
C9	C15	1.386136
C10	C16	1.391002
C11	H25	1.089749
C11	H24	1.085861
C11	H26	1.089021
C12	H27	1.082650
C12	C17	1.385081
C13	C18	1.386507
C13	H28	1.082709
C15	C19	1.384593
C15	H29	1.081781
C16	C20	1.382809
C16	H30	1.081573
C17	C21	1.387057
C17	H31	1.081831
C18	C21	1.386711
C18	H32	1.081921
C19	H33	1.081559
C19	C20	1.394940
C20	H34	1.081756
C21	H35	1.081788

Total SCF energy

	Value	Units
Total Energy	-1276.36129475	Eh
Nuclear Repulsion	1837.37627786	Eh
Electronic Energy	-3113.73757262	Eh
One Electron Energy	-5395.06503202	Eh
Two Electron Energy	2281.32745941	Eh
Potential Energy	-2548.40377491	Eh
Kinetic Energy	1272.04248016	Eh
Virial Ratio	2.00339518
Dispersion correction	-0.020283328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.70230	3.36802	0.66572
y	-8.67759	7.68354	-0.99405
z	-4.22222	5.08538	0.86316
μ [Debye]			3.74978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.36129475	Eh
Final Single Point Energy	-1276.38157808
Nuclear Repulsion	1837.37627786	Eh
Dispersion correction	-0.020283328	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License