oxyfluorfen_CONF19_water

Title:	oxyfluorfen_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362933
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_CONF19_water
Cl	-1.586890	-2.453322	-2.125177
F	-4.673061	1.955231	0.033880
F	-5.680972	0.061429	-0.078645
F	-5.069093	0.846045	1.829654
O	0.295387	-1.797409	-0.045536
O	3.111006	2.084922	-0.143462
O	5.463045	1.650891	0.863091
O	6.243030	-0.291870	0.469247
N	5.313900	0.481176	0.587293
C	1.489523	-1.167422	0.108647
C	2.897700	0.789002	0.044297
C	-0.884447	-1.141073	0.118030
C	1.649376	0.188404	-0.120745
C	3.983703	-0.037809	0.402211
C	-3.377642	0.035555	0.412952
C	2.561640	-1.980124	0.460807
C	3.802559	-1.405251	0.588416
C	-1.893789	-1.394302	-0.803079
C	-1.131062	-0.301494	1.194826
C	-3.142060	-0.814077	-0.657069
C	-2.371090	0.291905	1.336924
C	2.062810	2.958513	-0.581749
C	-4.701765	0.718058	0.550124
C	1.842467	2.892540	-2.074651
H	0.802101	0.780434	-0.435951
H	2.420870	-3.037943	0.632270
H	4.640666	-2.026782	0.868003
H	-0.358238	-0.112842	1.928274
H	-3.910280	-1.029907	-1.386826
H	-2.538371	0.946252	2.181524
H	1.144013	2.764717	-0.023641
H	2.407412	3.950508	-0.294846
H	1.487303	1.917598	-2.408226
H	1.089821	3.630959	-2.351683
H	2.757858	3.130945	-2.616074

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	1.721526
F2	C23	1.340869
F3	C23	1.336173
F4	C23	1.337351
O5	C12	1.359978
O5	C10	1.358903
O6	C11	1.326711
O6	C22	1.433168
O7	N9	1.211009
O8	N9	1.214421
N9	C14	1.439800
C10	C16	1.390660
C10	C13	1.384355
C11	C14	1.411071
C11	C13	1.395088
C12	C19	1.387516
C12	C18	1.389726
C13	H25	1.080615
C14	C17	1.391899
C15	C23	1.495971
C15	C21	1.390175
C15	C20	1.386477
C16	C17	1.373551
C16	H26	1.080832
C17	H27	1.080228
C18	C20	1.384254
C19	H28	1.082032
C19	C21	1.382022
C20	H29	1.081337
C21	H30	1.081435
C22	H31	1.092350
C22	H32	1.088631
C22	C24	1.510516
C24	H33	1.089920
C24	H35	1.089916
C24	H34	1.090177

Solvation input


CPCM Dielectric	-0.03464768Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.65774375	Eh
Nuclear Repulsion	2200.92007171	Eh
Electronic Energy	-3894.57781546	Eh
One Electron Energy	-6700.70655911	Eh
Two Electron Energy	2806.12874365	Eh
Potential Energy	-3382.06065880	Eh
Kinetic Energy	1688.40291505	Eh
Virial Ratio	2.00311231
Dispersion correction	-0.016411904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.82014	-28.05827	-2.23813
y	10.78414	-10.66888	0.11525
z	-2.32414	2.28161	-0.04253
μ [Debye]			5.69744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65774375	Eh
Final Single Point Energy	-1693.67415565
CPCM Dielectric	-0.03464768	Eh
Nuclear Repulsion	2200.92007171	Eh
Dispersion correction	-0.016411904	Eh

Report data

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