mefenacet_CONF1_gas

Title:	mefenacet_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367516
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_CONF1_gas
S	1.187988	1.486510	1.486257
O	-1.062662	1.686362	0.182785
O	-4.289227	1.304383	-0.790436
N	-3.074916	-0.373523	0.116738
N	0.746986	0.815535	-0.982415
C	-1.859519	-1.109788	0.113935
C	-3.211941	0.814807	-0.533586
C	-1.933062	1.542470	-0.937675
C	2.495899	0.779532	0.583649
C	2.057236	0.493251	-0.719046
C	-4.268101	-1.064071	0.571426
C	-1.121717	-1.244688	1.283086
C	-1.412287	-1.711267	-1.055079
C	0.192981	1.305433	0.056438
C	3.788489	0.499640	0.996949
C	2.941262	-0.086975	-1.621980
C	0.070918	-1.949193	1.272107
C	-0.216718	-2.413105	-1.064243
C	4.654039	-0.079659	0.083927
C	4.231814	-0.369470	-1.213084
C	0.529608	-2.528030	0.097353
H	-1.424415	1.033625	-1.758594
H	-2.221574	2.538550	-1.271812
H	-4.696300	-1.694224	-0.211284
H	-5.021394	-0.345259	0.881680
H	-4.011215	-1.696443	1.418675
H	-1.468525	-0.766292	2.190093
H	-1.997141	-1.617281	-1.961923
H	4.117393	0.725942	2.002354
H	2.607319	-0.310511	-2.626038
H	0.655184	-2.027219	2.178963
H	0.136904	-2.860382	-1.983466
H	5.668133	-0.308513	0.382328
H	4.925083	-0.821951	-1.909517
H	1.472773	-3.057171	0.087156

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	1.739296
S1	C14	1.751345
O2	C8	1.426090
O2	C14	1.318222
O3	C7	1.210868
N4	C7	1.361553
N4	C6	1.421015
N4	C11	1.451650
N5	C10	1.374767
N5	C14	1.275201
C6	C12	1.389051
C6	C13	1.388664
C7	C8	1.525881
C8	H22	1.091583
C8	H23	1.089524
C9	C15	1.385621
C9	C10	1.404064
C10	C16	1.390487
C11	H26	1.087987
C11	H24	1.092283
C11	H25	1.086461
C12	C17	1.385217
C12	H27	1.082497
C13	C18	1.386379
C13	H28	1.083168
C15	H29	1.081772
C15	C19	1.385054
C16	C20	1.382940
C16	H30	1.081489
C17	H31	1.081593
C17	C21	1.387622
C18	H32	1.081701
C18	C21	1.385466
C19	C20	1.394454
C19	H33	1.081575
C20	H34	1.081841
C21	H35	1.081506

Total SCF energy

	Value	Units
Total Energy	-1276.36188596	Eh
Nuclear Repulsion	1831.83076134	Eh
Electronic Energy	-3108.19264731	Eh
One Electron Energy	-5383.85725795	Eh
Two Electron Energy	2275.66461064	Eh
Potential Energy	-2548.40789304	Eh
Kinetic Energy	1272.04600708	Eh
Virial Ratio	2.00339286
Dispersion correction	-0.021058946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39141	2.46898	1.07756
y	-10.72518	9.65791	-1.06727
z	-2.39694	2.74422	0.34728
μ [Debye]			3.95477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.36188596	Eh
Final Single Point Energy	-1276.38294491
Nuclear Repulsion	1831.83076134	Eh
Dispersion correction	-0.021058946	Eh

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