oxyfluorfen_CONF8_octanol

Title:	oxyfluorfen_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362942
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_CONF8_octanol
Cl	-0.480985	-1.277018	-2.187782
F	-5.147544	1.270689	1.036227
F	-4.903011	1.251901	-1.099941
F	-5.803280	-0.427728	-0.107175
O	0.128171	-2.094666	0.586531
O	2.830137	1.846738	0.359559
O	6.045726	-0.575920	-0.163220
O	5.306991	1.418131	-0.114594
N	5.135875	0.222074	-0.061723
C	1.313916	-1.455129	0.435275
C	2.678444	0.532584	0.322175
C	-1.044898	-1.416784	0.444765
C	1.431964	-0.077349	0.481201
C	3.805218	-0.297954	0.125139
C	-3.488508	-0.147082	0.159313
C	2.424060	-2.273595	0.251250
C	3.653458	-1.683725	0.101317
C	-1.468506	-0.987994	-0.808776
C	-1.849746	-1.212560	1.552335
C	-2.687648	-0.351115	-0.955014
C	-3.075507	-0.585317	1.411512
C	1.700188	2.704457	0.536864
C	-4.833582	0.491854	-0.003604
C	2.205916	4.123939	0.510717
H	0.554725	0.532410	0.647019
H	2.317206	-3.348978	0.217017
H	4.516697	-2.313929	-0.051687
H	-1.516209	-1.555038	2.523225
H	-2.997515	-0.027734	-1.939402
H	-3.693257	-0.440873	2.287645
H	0.975452	2.536609	-0.265366
H	1.211066	2.486190	1.490747
H	1.366564	4.805272	0.649580
H	2.922846	4.309124	1.310971
H	2.677105	4.363988	-0.442670

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	1.720578
F2	C23	1.336564
F3	C23	1.335832
F4	C23	1.340400
O5	C12	1.362245
O5	C10	1.355683
O6	C11	1.323408
O6	C22	1.429652
O7	N9	1.214465
O8	N9	1.209392
N9	C14	1.440831
C10	C13	1.383590
C10	C16	1.391464
C11	C13	1.396789
C11	C14	1.413590
C12	C18	1.390924
C12	C19	1.384268
C13	H25	1.081134
C14	C17	1.394260
C15	C23	1.498000
C15	C20	1.387347
C15	C21	1.389468
C16	H26	1.081221
C16	C17	1.371804
C17	H27	1.079699
C18	C20	1.383224
C19	C21	1.384108
C19	H28	1.082204
C20	H29	1.081486
C21	H30	1.081706
C22	H32	1.093971
C22	C24	1.507108
C22	H31	1.094070
C24	H34	1.090270
C24	H33	1.089958
C24	H35	1.090224

Solvation input


CPCM Dielectric	-0.02850820Eh
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	-1693.66888596	Eh
Nuclear Repulsion	2223.96673257	Eh
Electronic Energy	-3917.63561853	Eh
One Electron Energy	-6747.14211321	Eh
Two Electron Energy	2829.50649467	Eh
Potential Energy	-3382.08799004	Eh
Kinetic Energy	1688.41910408	Eh
Virial Ratio	2.00310929
Dispersion correction	-0.016565187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.38981	-26.08562	-2.69581
y	10.65504	-10.82033	-0.16529
z	9.30168	-8.21932	1.08237
μ [Debye]			7.39581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66888596	Eh
Final Single Point Energy	-1693.68545115
CPCM Dielectric	-0.0285082	Eh
Nuclear Repulsion	2223.96673257	Eh
Dispersion correction	-0.016565187	Eh

Report data

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