oxyfluorfen_CONF9_octanol

Title:	oxyfluorfen_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362941
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF9_octanol
Cl	-0.493631	-1.489853	-2.145695
F	-5.749521	0.031750	0.710466
F	-4.738312	1.851079	0.178810
F	-5.258784	0.426861	-1.345278
O	0.156809	-1.988699	0.693877
O	2.867393	1.920324	0.071077
O	5.980789	-0.441747	-0.578782
O	5.407774	1.415038	0.296145
N	5.157035	0.291033	-0.071862
C	1.342031	-1.361153	0.486902
C	2.699463	0.613020	0.211633
C	-1.019469	-1.331703	0.493180
C	1.451344	0.015953	0.398963
C	3.825449	-0.229171	0.113409
C	-3.485351	-0.132874	0.101779
C	2.455494	-2.189840	0.389693
C	3.685383	-1.611437	0.193372
C	-1.466369	-1.054060	-0.794450
C	-1.807757	-1.001191	1.582736
C	-2.697027	-0.452494	-0.994128
C	-3.042087	-0.406828	1.390313
C	1.775378	2.831613	0.221229
C	-4.809311	0.540484	-0.093067
C	1.420593	3.074030	1.670871
H	0.563637	0.628455	0.475283
H	2.352891	-3.263548	0.464847
H	4.556995	-2.245033	0.112632
H	-1.454635	-1.223108	2.581523
H	-3.025235	-0.250322	-2.004701
H	-3.645823	-0.161647	2.254195
H	2.134233	3.752547	-0.235921
H	0.911998	2.500942	-0.362280
H	1.042257	2.183156	2.172406
H	2.282227	3.441575	2.228647
H	0.641239	3.835429	1.721182

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.721046
F2	C23	1.337337
F3	C23	1.340380
F4	C23	1.335278
O5	C12	1.362187
O5	C10	1.356983
O6	C11	1.325519
O6	C22	1.430206
O7	N9	1.213468
O8	N9	1.209002
N9	C14	1.441547
C10	C16	1.391392
C10	C13	1.384234
C11	C14	1.409531
C11	C13	1.396203
C12	C18	1.390970
C12	C19	1.384835
C13	H25	1.081206
C14	C17	1.391644
C15	C23	1.498081
C15	C20	1.387308
C15	C21	1.389911
C16	H26	1.081214
C16	C17	1.373215
C17	H27	1.080588
C18	C20	1.384295
C19	H28	1.082367
C19	C21	1.383425
C20	H29	1.081597
C21	H30	1.082083
C22	H32	1.093275
C22	H31	1.088982
C22	C24	1.511986
C24	H34	1.090237
C24	H33	1.090106
C24	H35	1.090712

Solvation input


CPCM Dielectric	-0.02823039Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.66711782	Eh
Nuclear Repulsion	2235.75382004	Eh
Electronic Energy	-3929.42093786	Eh
One Electron Energy	-6770.66034456	Eh
Two Electron Energy	2841.23940670	Eh
Potential Energy	-3382.07712325	Eh
Kinetic Energy	1688.41000544	Eh
Virial Ratio	2.00311365
Dispersion correction	-0.017193615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.52079	-24.14050	-2.61971
y	8.73804	-8.83013	-0.09209
z	12.20488	-11.09665	1.10823
μ [Debye]			7.23387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66711782	Eh
Final Single Point Energy	-1693.68431143
CPCM Dielectric	-0.02823039	Eh
Nuclear Repulsion	2235.75382004	Eh
Dispersion correction	-0.017193615	Eh

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