bixafen_CONF58_water

Title:	bixafen_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423289
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF58_water
Cl	-0.536833	2.931091	1.751229
Cl	1.207826	5.002203	0.147744
F	5.250947	-3.075565	0.309441
F	-3.892629	-2.849478	1.363422
F	-3.717468	-3.399655	-0.741575
O	-1.021270	-2.721390	0.505301
N	0.162676	-1.312369	-0.819403
N	-3.398149	0.923922	-0.614501
N	-4.241519	-0.066494	-0.352411
C	2.442396	-0.852404	-0.138026
C	1.452455	-1.776935	-0.496424
C	-2.131035	-0.841733	-0.383339
C	2.147292	0.594269	-0.045825
C	-3.496767	-1.140047	-0.196345
C	-0.971081	-1.722009	-0.191740
C	-2.127182	0.512891	-0.653150
C	3.735082	-1.302895	0.113804
C	1.759737	-3.130407	-0.566018
C	1.097961	1.055693	0.745355
C	2.913657	1.519756	-0.748606
C	4.005587	-2.653121	0.046893
C	3.038415	-3.580644	-0.282009
C	-4.168700	-2.429821	0.098870
C	-3.877210	2.267235	-0.858524
C	0.802960	2.407073	0.803881
C	2.630950	2.873153	-0.677776
C	1.569005	3.322657	0.090419
H	0.114108	-0.477745	-1.384159
H	-1.323344	1.201336	-0.860389
H	4.515688	-0.605120	0.388806
H	1.005885	-3.841751	-0.869736
H	0.511416	0.366391	1.338012
H	3.730909	1.185875	-1.373623
H	-5.251034	-2.350503	-0.007779
H	3.277323	-4.634119	-0.335421
H	-3.213918	2.982740	-0.379041
H	-3.917783	2.474443	-1.925840
H	-4.870575	2.368123	-0.433617
H	3.230453	3.580701	-1.233613

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	C25	1.722530
Cl2	C27	1.718898
F3	C21	1.341012
F4	C23	1.360669
F5	C23	1.360344
O6	C15	1.219487
N7	H28	1.008913
N7	C15	1.359107
N7	C11	1.408427
N8	N9	1.326985
N8	C16	1.336337
N8	C24	1.446906
N9	C14	1.315875
C10	C17	1.391904
C10	C11	1.401139
C10	C13	1.479341
C11	C18	1.389659
C12	C15	1.468703
C12	C14	1.410384
C12	C16	1.381238
C13	C19	1.392829
C13	C20	1.392028
C14	C23	1.483969
C16	H29	1.078453
C17	H30	1.082526
C17	C21	1.378681
C18	C22	1.385060
C18	H31	1.080068
C19	H32	1.081857
C19	C25	1.384442
C20	C26	1.384422
C20	H33	1.081676
C21	C22	1.379818
C22	H35	1.081545
C23	H34	1.090464
C24	H37	1.088000
C24	H36	1.087110
C24	H38	1.085126
C25	C27	1.390736
C26	H39	1.081195
C26	C27	1.385606

Solvation input


CPCM Dielectric	-0.04434255Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-2152.71796781	Eh
Nuclear Repulsion	2770.15559754	Eh
Electronic Energy	-4922.87356535	Eh
One Electron Energy	-8467.51184359	Eh
Two Electron Energy	3544.63827825	Eh
Potential Energy	-4299.36986974	Eh
Kinetic Energy	2146.65190193	Eh
Virial Ratio	2.00282583
Dispersion correction	-0.022238080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62527	1.50050	0.87523
y	0.08978	3.09716	3.18694
z	-10.34616	7.99506	-2.35110
μ [Debye]			10.30926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71796781	Eh
Final Single Point Energy	-2152.74020589
CPCM Dielectric	-0.04434255	Eh
Nuclear Repulsion	2770.15559754	Eh
Dispersion correction	-0.022238080	Eh

Report data

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