oxyfluorfen_CONF14_water

Title:	oxyfluorfen_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362937
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_CONF14_water
Cl	-1.561594	-1.862841	2.839074
F	-4.726481	1.880532	-0.272595
F	-5.037174	0.399943	-1.797908
F	-5.689938	0.022027	0.214827
O	0.320980	-1.675432	0.671722
O	3.184009	2.055918	-0.241520
O	5.399746	1.344070	-1.416542
O	6.223890	-0.466518	-0.651998
N	5.285276	0.276756	-0.856120
C	1.511793	-1.135053	0.297353
C	2.936261	0.753168	-0.166202
C	-0.860059	-1.078411	0.360754
C	1.702446	0.233811	0.222529
C	3.979632	-0.158533	-0.430247
C	-3.369780	-0.036384	-0.202268
C	2.543422	-2.031663	0.045064
C	3.775361	-1.528681	-0.300528
C	-1.874060	-1.132730	1.310744
C	-1.107777	-0.492899	-0.873123
C	-3.130436	-0.622455	1.031894
C	-2.355207	0.033425	-1.149469
C	2.127918	3.012946	-0.089789
C	-4.706790	0.560677	-0.511409
C	1.224580	3.079895	-1.300219
H	0.888400	0.896799	0.478353
H	2.378834	-3.097866	0.109341
H	4.582562	-2.215562	-0.508684
H	-0.333605	-0.456020	-1.628127
H	-3.902407	-0.684646	1.786843
H	-2.523178	0.484360	-2.117767
H	1.568536	2.822877	0.829079
H	2.648216	3.959542	0.043177
H	0.497066	3.877655	-1.150184
H	1.792961	3.310287	-2.200962
H	0.668346	2.157945	-1.470769

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	1.722350
F2	C23	1.341431
F3	C23	1.337934
F4	C23	1.335718
O5	C12	1.359407
O5	C10	1.360220
O6	C11	1.328235
O6	C22	1.433267
O7	N9	1.210923
O8	N9	1.214544
N9	C14	1.440677
C10	C16	1.389898
C10	C13	1.384101
C11	C14	1.410511
C11	C13	1.393967
C12	C19	1.388035
C12	C18	1.390550
C13	H25	1.080588
C14	C17	1.391352
C15	C21	1.389756
C15	C23	1.496545
C15	C20	1.387055
C16	H26	1.080745
C16	C17	1.374809
C17	H27	1.080143
C18	C20	1.384420
C19	H28	1.082004
C19	C21	1.381834
C20	H29	1.081552
C21	H30	1.081276
C22	H32	1.088317
C22	H31	1.092407
C22	C24	1.511834
C24	H34	1.089713
C24	H33	1.090050
C24	H35	1.090172

Solvation input


CPCM Dielectric	-0.03456640Eh
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	-1693.65756149	Eh
Nuclear Repulsion	2206.88344640	Eh
Electronic Energy	-3900.54100788	Eh
One Electron Energy	-6712.57328359	Eh
Two Electron Energy	2812.03227571	Eh
Potential Energy	-3382.05100525	Eh
Kinetic Energy	1688.39344376	Eh
Virial Ratio	2.00311783
Dispersion correction	-0.016937781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.34825	-26.48383	-2.13558
y	10.64945	-10.47013	0.17932
z	-7.59369	7.64120	0.04751
μ [Debye]			5.44866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65756149	Eh
Final Single Point Energy	-1693.67449927
CPCM Dielectric	-0.0345664	Eh
Nuclear Repulsion	2206.8834464	Eh
Dispersion correction	-0.016937781	Eh

Report data

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