oxyfluorfen_CONF12_octanol

Title:	oxyfluorfen_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362954
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_CONF12_octanol
Cl	-1.731910	-1.183988	-2.750743
F	-5.814051	0.502824	1.211770
F	-5.890773	-1.469664	0.364540
F	-5.135135	-1.182461	2.358933
O	-0.024922	0.293386	-0.976083
O	4.490662	1.551019	-0.757578
O	5.804259	0.637838	1.265272
O	5.126283	-1.195222	2.111186
N	4.956324	-0.209280	1.424535
C	1.156902	0.154374	-0.327559
C	3.471587	0.848167	-0.286537
C	-1.218321	0.015882	-0.395979
C	2.189208	0.932553	-0.823925
C	3.673516	-0.048214	0.786691
C	-3.768358	-0.459860	0.590883
C	1.358868	-0.740562	0.717809
C	2.621880	-0.826698	1.258584
C	-2.157979	-0.657741	-1.167780
C	-1.560649	0.448011	0.878551
C	-3.434257	-0.889356	-0.683209
C	-2.829389	0.207654	1.370997
C	4.310932	2.376566	-1.911809
C	-5.151942	-0.659384	1.126721
C	5.648905	2.973643	-2.262417
H	1.973680	1.603264	-1.643777
H	0.566613	-1.368318	1.100970
H	2.792105	-1.518227	2.070842
H	-0.843577	0.987897	1.483641
H	-4.147167	-1.407467	-1.309362
H	-3.076453	0.559600	2.364331
H	3.927405	1.776302	-2.742027
H	3.583246	3.163750	-1.694605
H	6.042457	3.584528	-1.449770
H	6.380866	2.204366	-2.508990
H	5.531869	3.615519	-3.135617

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	1.721698
F2	C23	1.340279
F3	C23	1.335419
F4	C23	1.338745
O5	C10	1.355218
O5	C12	1.355629
O6	C22	1.430413
O6	C11	1.324536
O7	N9	1.209118
O8	N9	1.213449
N9	C14	1.441660
C10	C16	1.390861
C10	C13	1.384773
C11	C14	1.412831
C11	C13	1.392983
C12	C19	1.388651
C12	C18	1.390109
C13	H25	1.080955
C14	C17	1.390920
C15	C21	1.391336
C15	C23	1.497076
C15	C20	1.385424
C16	C17	1.376610
C16	H26	1.080999
C17	H27	1.080256
C18	C20	1.384681
C19	C21	1.382019
C19	H28	1.082499
C20	H29	1.081086
C21	H30	1.082414
C22	H32	1.093784
C22	C24	1.506519
C22	H31	1.093925
C24	H34	1.090116
C24	H35	1.090037
C24	H33	1.090165

Solvation input


CPCM Dielectric	-0.02802771Eh
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	-1693.66898948	Eh
Nuclear Repulsion	2149.89179560	Eh
Electronic Energy	-3843.56078508	Eh
One Electron Energy	-6599.14620424	Eh
Two Electron Energy	2755.58541916	Eh
Potential Energy	-3382.07685380	Eh
Kinetic Energy	1688.40786431	Eh
Virial Ratio	2.00311603
Dispersion correction	-0.015347126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.35031	-40.69753	-1.34721
y	16.11685	-14.95596	1.16089
z	-6.96624	5.78089	-1.18534
μ [Debye]			5.43237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66898948	Eh
Final Single Point Energy	-1693.68433661
CPCM Dielectric	-0.02802771	Eh
Nuclear Repulsion	2149.8917956	Eh
Dispersion correction	-0.015347126	Eh

Report data

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