mefenacet_CONF6_octanol

Title:	mefenacet_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367494
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_octanol
S	1.499603	2.965092	-0.863602
O	-0.798839	1.722875	-0.993383
O	-1.624863	1.348079	1.515603
N	-2.289311	-0.780251	1.157618
N	0.991530	0.521367	-0.150737
C	-2.358424	-1.913082	0.297543
C	-1.826197	0.418855	0.753021
C	-1.634175	0.602100	-0.748270
C	2.807913	2.008001	-0.225945
C	2.330087	0.727878	0.097793
C	-2.562925	-1.012791	2.566725
C	-3.579969	-2.297576	-0.239693
C	-1.214822	-2.660263	0.040476
C	0.460921	1.578655	-0.636487
C	4.133415	2.366110	-0.032832
C	3.206755	-0.213323	0.628895
C	-3.655676	-3.427813	-1.041210
C	-1.294196	-3.784808	-0.767782
C	4.991400	1.414995	0.496381
C	4.530737	0.138968	0.823857
C	-2.513966	-4.171106	-1.307174
H	-1.238452	-0.281723	-1.247638
H	-2.596309	0.844526	-1.203186
H	-1.672105	-1.359477	3.094943
H	-3.336380	-1.772288	2.659596
H	-2.919577	-0.103391	3.043924
H	-4.467322	-1.713186	-0.030308
H	-0.265948	-2.352541	0.462320
H	4.492688	3.355223	-0.285038
H	2.847409	-1.202383	0.882799
H	-4.607960	-3.725446	-1.460670
H	-0.401867	-4.361814	-0.973057
H	6.030840	1.668500	0.657542
H	5.219642	-0.586454	1.236553
H	-2.574503	-5.051411	-1.933969

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	1.741926
S1	C14	1.747183
O2	C14	1.317258
O2	C8	1.419156
O3	C7	1.218821
N4	C7	1.347601
N4	C11	1.454140
N4	C6	1.424013
N5	C10	1.377007
N5	C14	1.278811
C6	C12	1.388751
C6	C13	1.390032
C7	C8	1.524574
C8	H22	1.089545
C8	H23	1.091522
C9	C10	1.404222
C9	C15	1.386539
C10	C16	1.391573
C11	H24	1.092138
C11	H26	1.087165
C11	H25	1.087977
C12	H27	1.082935
C12	C17	1.387659
C13	H28	1.083055
C13	C18	1.387149
C15	C19	1.385938
C15	H29	1.082141
C16	C20	1.383852
C16	H30	1.082514
C17	H31	1.082302
C17	C21	1.388065
C18	C21	1.388528
C18	H32	1.082278
C19	H33	1.081977
C19	C20	1.395599
C20	H34	1.082195
C21	H35	1.082346

Solvation input


CPCM Dielectric	-0.02843058Eh
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	-1276.38981943	Eh
Nuclear Repulsion	1726.96084011	Eh
Electronic Energy	-3003.35065954	Eh
One Electron Energy	-5175.38108925	Eh
Two Electron Energy	2172.03042971	Eh
Potential Energy	-2548.37975425	Eh
Kinetic Energy	1271.98993482	Eh
Virial Ratio	2.00345906
Dispersion correction	-0.016118539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.56551	5.04643	-0.51908
y	-15.69790	13.61402	-2.08388
z	4.27824	-5.02259	-0.74435
μ [Debye]			5.77724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38981943	Eh
Final Single Point Energy	-1276.40593796
CPCM Dielectric	-0.02843058	Eh
Nuclear Repulsion	1726.96084011	Eh
Dispersion correction	-0.016118539	Eh

Report data

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