mefenacet_CONF35_octanol

Title:	mefenacet_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367499
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_CONF35_octanol
S	1.670311	2.900965	0.987622
O	-0.744900	2.361692	0.144416
O	-1.141103	-0.045731	1.158809
N	-2.440536	-0.774622	-0.549932
N	0.990557	1.170270	-0.824021
C	-2.541185	-2.080503	0.001047
C	-1.718804	0.161545	0.108142
C	-1.679620	1.542338	-0.534976
C	2.932086	1.972452	0.227412
C	2.361361	1.100205	-0.713843
C	-3.237761	-0.450456	-1.724951
C	-1.399558	-2.852692	0.187349
C	-3.788098	-2.597307	0.332142
C	0.524518	2.039988	-0.011425
C	4.298939	2.010633	0.457303
C	3.186260	0.249163	-1.443002
C	-1.509040	-4.130524	0.714063
C	-3.892442	-3.883207	0.844452
C	5.103483	1.153614	-0.276760
C	4.551278	0.282690	-1.217372
C	-2.753930	-4.650328	1.044035
H	-1.446165	1.496026	-1.600077
H	-2.645526	2.038488	-0.422061
H	-2.621651	-0.032289	-2.521014
H	-4.044941	0.247370	-1.497912
H	-3.681993	-1.362016	-2.113565
H	-0.428698	-2.462187	-0.088692
H	-4.678920	-1.997031	0.192261
H	4.729403	2.682887	1.187895
H	2.755113	-0.427045	-2.169897
H	-0.616288	-4.725143	0.858869
H	-4.867484	-4.279943	1.096335
H	6.173213	1.160612	-0.114454
H	5.200273	-0.377935	-1.777381
H	-2.835530	-5.650555	1.449191

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	1.741302
S1	C14	1.747060
O2	C14	1.318788
O2	C8	1.416551
O3	C7	1.216800
N4	C7	1.352911
N4	C11	1.456476
N4	C6	1.420927
N5	C14	1.278246
N5	C10	1.377008
C6	C12	1.390790
C6	C13	1.389785
C7	C8	1.523721
C8	H23	1.091737
C8	H22	1.091369
C9	C15	1.386577
C9	C10	1.404458
C10	C16	1.391547
C11	H26	1.085958
C11	H24	1.090033
C11	H25	1.090893
C12	H27	1.082249
C12	C17	1.386459
C13	C18	1.388124
C13	H28	1.083264
C15	C19	1.385865
C15	H29	1.082123
C16	C20	1.383946
C16	H30	1.082368
C17	C21	1.388823
C17	H31	1.082380
C18	H32	1.082382
C18	C21	1.387270
C19	H33	1.081996
C19	C20	1.395776
C20	H34	1.082234
C21	H35	1.082250

Solvation input


CPCM Dielectric	-0.03355486Eh
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	-1276.38854990	Eh
Nuclear Repulsion	1704.64331347	Eh
Electronic Energy	-2981.03186337	Eh
One Electron Energy	-5131.22975467	Eh
Two Electron Energy	2150.19789130	Eh
Potential Energy	-2548.36948271	Eh
Kinetic Energy	1271.98093281	Eh
Virial Ratio	2.00346516
Dispersion correction	-0.014922617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.50294	7.22663	-1.27631
y	-12.89450	12.61176	-0.28274
z	-7.14246	5.43177	-1.71069
μ [Debye]			5.47247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.3885499	Eh
Final Single Point Energy	-1276.40347251
CPCM Dielectric	-0.03355486	Eh
Nuclear Repulsion	1704.64331347	Eh
Dispersion correction	-0.014922617	Eh

Report data

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