mefenacet_CONF4_octanol

Title:	mefenacet_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367496
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_octanol
S	1.688549	0.712665	1.445102
O	-0.806806	1.361038	1.055475
O	-2.965039	1.427154	-1.785604
N	-2.334885	-0.457923	-0.745526
N	0.520037	1.164025	-0.830894
C	-1.785179	-1.167041	0.354362
C	-2.416569	0.884804	-0.837976
C	-1.899283	1.801349	0.264343
C	2.632420	0.546893	-0.007754
C	1.827017	0.835923	-1.121723
C	-2.822729	-1.234999	-1.880021
C	-0.646016	-1.941217	0.160489
C	-2.397046	-1.130682	1.600696
C	0.327169	1.125233	0.432072
C	3.966095	0.191184	-0.137815
C	2.378514	0.765105	-2.397395
C	-0.116584	-2.668755	1.215026
C	-1.850937	-1.844974	2.657853
C	4.497015	0.126367	-1.416070
C	3.709848	0.411391	-2.532802
C	-0.713444	-2.617671	2.467495
H	-1.652636	2.751492	-0.213535
H	-2.709562	1.984080	0.971454
H	-2.709548	-2.291930	-1.656238
H	-2.262548	-1.013230	-2.788989
H	-3.879538	-1.040594	-2.063857
H	-0.173997	-1.969539	-0.814003
H	-3.296013	-0.544064	1.744837
H	4.576277	-0.031333	0.727826
H	1.767339	0.984844	-3.263179
H	0.771094	-3.267977	1.058579
H	-2.325569	-1.807053	3.629888
H	5.534920	-0.150093	-1.546740
H	4.147146	0.352576	-3.520901
H	-0.295843	-3.181151	3.291844

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	1.740449
S1	C14	1.746367
O2	C8	1.418897
O2	C14	1.315346
O3	C7	1.221868
N4	C7	1.348382
N4	C6	1.419429
N4	C11	1.459081
N5	C14	1.278196
N5	C10	1.378561
C6	C12	1.390909
C6	C13	1.388903
C7	C8	1.524056
C8	H23	1.090848
C8	H22	1.091776
C9	C10	1.404685
C9	C15	1.386410
C10	C16	1.391583
C11	H25	1.090508
C11	H24	1.086274
C11	H26	1.090153
C12	H27	1.083161
C12	C17	1.386239
C13	C18	1.387814
C13	H28	1.083069
C15	H29	1.082206
C15	C19	1.385645
C16	C20	1.384160
C16	H30	1.082313
C17	H31	1.082365
C17	C21	1.388355
C18	C21	1.388232
C18	H32	1.082389
C19	H33	1.082013
C19	C20	1.395694
C20	H34	1.082141
C21	H35	1.082336

Solvation input


CPCM Dielectric	-0.02773136Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1276.38624553	Eh
Nuclear Repulsion	1819.38343528	Eh
Electronic Energy	-3095.76968080	Eh
One Electron Energy	-5359.74689150	Eh
Two Electron Energy	2263.97721070	Eh
Potential Energy	-2548.37478993	Eh
Kinetic Energy	1271.98854441	Eh
Virial Ratio	2.00345734
Dispersion correction	-0.019484870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44512	4.25499	0.80988
y	-8.49610	7.05251	-1.44359
z	-3.96200	5.24589	1.28389
μ [Debye]			5.32459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38624553	Eh
Final Single Point Energy	-1276.4057304
CPCM Dielectric	-0.02773136	Eh
Nuclear Repulsion	1819.38343528	Eh
Dispersion correction	-0.019484870	Eh

Report data

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