bixafen_CONF59_octanol

Title:	bixafen_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423311
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_CONF59_octanol
Cl	-0.181564	3.398299	-0.922439
Cl	1.177767	4.833905	1.528354
F	5.298534	-3.016940	-0.182330
F	-3.667755	-3.406727	-1.021368
F	-3.539232	-2.183670	-2.825825
O	-0.838965	-2.388864	-1.487911
N	0.055956	-1.443961	0.369167
N	-3.545703	0.720697	0.324595
N	-4.285783	-0.135370	-0.366034
C	2.414974	-0.903518	0.319696
C	1.390663	-1.850615	0.187946
C	-2.160656	-0.862870	-0.269344
C	2.116856	0.518078	0.602141
C	-3.467840	-1.092249	-0.748384
C	-0.944115	-1.647175	-0.529413
C	-2.270906	0.329819	0.418752
C	3.740411	-1.315039	0.210010
C	1.703694	-3.179006	-0.076082
C	1.239094	1.236373	-0.206661
C	2.710083	1.163196	1.683822
C	4.017971	-2.637903	-0.061665
C	3.021866	-3.580785	-0.213380
C	-4.023837	-2.208233	-1.555509
C	-4.144231	1.887524	0.932133
C	0.942477	2.558824	0.076837
C	2.427096	2.489981	1.959945
C	1.536992	3.192255	1.163434
H	-0.130629	-0.851794	1.163337
H	-1.542329	0.920536	0.951912
H	4.547885	-0.600267	0.306739
H	0.916967	-3.915421	-0.151882
H	0.793447	0.775195	-1.077952
H	3.389058	0.625178	2.332143
H	-5.112829	-2.156238	-1.602488
H	3.265546	-4.614708	-0.418492
H	-5.033518	2.159064	0.371072
H	-4.417839	1.686117	1.966767
H	-3.441352	2.716641	0.902769
H	2.890926	2.977283	2.806638

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	1.722422
Cl2	C27	1.719658
F3	C21	1.340922
F4	C23	1.359591
F5	C23	1.359834
O6	C15	1.216502
N7	H28	1.008058
N7	C15	1.359737
N7	C11	1.407001
N8	C16	1.336697
N8	N9	1.325722
N8	C24	1.445276
N9	C14	1.315614
C10	C17	1.392180
C10	C11	1.401272
C10	C13	1.479725
C11	C18	1.390080
C12	C15	1.470626
C12	C14	1.410966
C12	C16	1.381354
C13	C19	1.393045
C13	C20	1.392167
C14	C23	1.485262
C16	H29	1.078903
C17	H30	1.082714
C17	C21	1.378701
C18	C22	1.384866
C18	H31	1.080274
C19	H32	1.081866
C19	C25	1.384641
C20	C26	1.384444
C20	H33	1.082031
C21	C22	1.379953
C22	H35	1.081872
C23	H34	1.091244
C24	H38	1.087353
C24	H37	1.088987
C24	H36	1.085981
C25	C27	1.391178
C26	H39	1.081430
C26	C27	1.385606

Solvation input


CPCM Dielectric	-0.03742881Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72756869	Eh
Nuclear Repulsion	2757.48110730	Eh
Electronic Energy	-4910.20867599	Eh
One Electron Energy	-8442.20297448	Eh
Two Electron Energy	3531.99429850	Eh
Potential Energy	-4299.37119799	Eh
Kinetic Energy	2146.64362930	Eh
Virial Ratio	2.00283416
Dispersion correction	-0.021776261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20213	3.43259	0.23045
y	-3.47300	5.57375	2.10074
z	10.26367	-7.03893	3.22474
μ [Debye]			9.79999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72756869	Eh
Final Single Point Energy	-2152.74934495
CPCM Dielectric	-0.03742881	Eh
Nuclear Repulsion	2757.4811073	Eh
Dispersion correction	-0.021776261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License