oxyfluorfen_CONF7_water

Title:	oxyfluorfen_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362926
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_CONF7_water
Cl	-0.557066	-1.101870	2.422624
F	-5.285707	0.671738	1.139799
F	-4.683198	1.760548	-0.614886
F	-5.723400	-0.108263	-0.815137
O	0.133393	-2.178935	-0.228671
O	2.797741	1.786357	-0.576363
O	6.061553	-0.500653	-0.231956
O	5.254493	1.430678	0.159814
N	5.119268	0.248906	-0.069898
C	1.316476	-1.513339	-0.204179
C	2.653797	0.484917	-0.368652
C	-1.043195	-1.484157	-0.197290
C	1.410076	-0.147074	-0.405537
C	3.796593	-0.309530	-0.136701
C	-3.484878	-0.191905	-0.113181
C	2.444853	-2.297541	0.017641
C	3.673157	-1.685983	0.038919
C	-1.503897	-0.940649	0.995862
C	-1.801524	-1.373639	-1.349308
C	-2.724554	-0.290085	1.042838
C	-3.026523	-0.732436	-1.308393
C	1.659505	2.593889	-0.901296
C	-4.795945	0.530537	-0.094540
C	2.149712	4.001611	-1.118530
H	0.519614	0.433786	-0.600828
H	2.354282	-3.362853	0.176282
H	4.551695	-2.287077	0.221601
H	-1.435138	-1.800641	-2.273142
H	-3.064985	0.124789	1.981403
H	-3.609096	-0.659585	-2.216770
H	1.176859	2.207122	-1.802704
H	0.935635	2.557808	-0.082730
H	1.300305	4.638037	-1.364642
H	2.620656	4.405610	-0.222509
H	2.859197	4.057273	-1.943808

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	1.719922
F2	C23	1.335439
F3	C23	1.340298
F4	C23	1.336974
O5	C12	1.366770
O5	C10	1.357683
O6	C11	1.325749
O6	C22	1.432924
O7	N9	1.214908
O8	N9	1.211461
N9	C14	1.437283
C10	C16	1.391909
C10	C13	1.384191
C11	C14	1.411003
C11	C13	1.395570
C12	C18	1.389697
C12	C19	1.383627
C13	H25	1.080953
C14	C17	1.393091
C15	C20	1.387124
C15	C23	1.497053
C15	C21	1.389530
C16	C17	1.372292
C16	H26	1.080861
C17	H27	1.080054
C18	C20	1.383996
C19	H28	1.081683
C19	C21	1.383271
C20	H29	1.081165
C21	H30	1.081595
C22	H31	1.093194
C22	C24	1.506378
C22	H32	1.093316
C24	H35	1.089748
C24	H33	1.089542
C24	H34	1.089889

Solvation input


CPCM Dielectric	-0.03454836Eh
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	-1693.66032266	Eh
Nuclear Repulsion	2222.60891619	Eh
Electronic Energy	-3916.26923885	Eh
One Electron Energy	-6744.38803490	Eh
Two Electron Energy	2828.11879605	Eh
Potential Energy	-3382.07442611	Eh
Kinetic Energy	1688.41410345	Eh
Virial Ratio	2.00310719
Dispersion correction	-0.016548984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.24936	-26.09808	-2.84871
y	9.23203	-9.63497	-0.40294
z	-10.75820	9.73312	-1.02508
μ [Debye]			7.76323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66032266	Eh
Final Single Point Energy	-1693.67687165
CPCM Dielectric	-0.03454836	Eh
Nuclear Repulsion	2222.60891619	Eh
Dispersion correction	-0.016548984	Eh

Report data

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