oxyfluorfen_CONF8_water

Title:	oxyfluorfen_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362925
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_water
Cl	-0.472445	-1.271799	-2.188213
F	-5.138889	1.283056	1.032560
F	-4.894842	1.260676	-1.103386
F	-5.791787	-0.418516	-0.107397
O	0.130973	-2.101889	0.581965
O	2.829533	1.842553	0.368770
O	6.049006	-0.572543	-0.173674
O	5.301599	1.418037	-0.126202
N	5.132480	0.219718	-0.070305
C	1.319184	-1.461498	0.435955
C	2.680505	0.526585	0.325906
C	-1.041384	-1.412919	0.443078
C	1.435188	-0.084137	0.483950
C	3.807711	-0.302746	0.124043
C	-3.478132	-0.134714	0.157988
C	2.430303	-2.280165	0.254152
C	3.658286	-1.689790	0.102253
C	-1.461966	-0.982729	-0.810708
C	-1.841528	-1.201274	1.552381
C	-2.678921	-0.341939	-0.957479
C	-3.065202	-0.569341	1.411472
C	1.688927	2.691668	0.545305
C	-4.823231	0.503013	-0.005561
C	2.176938	4.116708	0.510432
H	0.557396	0.524166	0.651913
H	2.325146	-3.355550	0.222417
H	4.520718	-2.320901	-0.050368
H	-1.507900	-1.541515	2.523824
H	-2.988056	-0.018209	-1.942019
H	-3.680725	-0.418915	2.288447
H	0.965674	2.510062	-0.254092
H	1.206580	2.470003	1.501036
H	1.327518	4.785003	0.646575
H	2.890773	4.317133	1.309268
H	2.642156	4.358313	-0.445245

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	1.720533
F2	C23	1.336339
F3	C23	1.335815
F4	C23	1.340779
O5	C12	1.366891
O5	C10	1.357669
O6	C11	1.325073
O6	C22	1.432879
O7	N9	1.215888
O8	N9	1.211484
N9	C14	1.437273
C10	C13	1.383070
C10	C16	1.392068
C11	C13	1.395985
C11	C14	1.413907
C12	C18	1.390659
C12	C19	1.384044
C13	H25	1.081093
C14	C17	1.395240
C15	C23	1.497576
C15	C20	1.387785
C15	C21	1.389473
C16	H26	1.080980
C16	C17	1.370970
C17	H27	1.079529
C18	C20	1.383161
C19	C21	1.384403
C19	H28	1.082023
C20	H29	1.081520
C21	H30	1.081934
C22	H32	1.093259
C22	C24	1.506688
C22	H31	1.093211
C24	H34	1.089894
C24	H33	1.089343
C24	H35	1.090009

Solvation input


CPCM Dielectric	-0.03486304Eh
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	-1693.65965901	Eh
Nuclear Repulsion	2224.79023736	Eh
Electronic Energy	-3918.44989637	Eh
One Electron Energy	-6748.74383587	Eh
Two Electron Energy	2830.29393950	Eh
Potential Energy	-3382.06378925	Eh
Kinetic Energy	1688.40413024	Eh
Virial Ratio	2.00311272
Dispersion correction	-0.016584458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.26019	-26.16863	-2.90843
y	10.57233	-10.78573	-0.21340
z	9.33925	-8.17725	1.16200
μ [Debye]			7.97928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65965901	Eh
Final Single Point Energy	-1693.67624347
CPCM Dielectric	-0.03486304	Eh
Nuclear Repulsion	2224.79023736	Eh
Dispersion correction	-0.016584458	Eh

Report data

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