bixafen_CONF23_water

Title:	bixafen_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423301
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_CONF23_water
Cl	2.397334	3.664119	-1.791324
Cl	0.455439	4.664215	0.473760
F	5.058849	-3.020143	-0.002004
F	-2.097538	-0.847061	2.620513
F	-2.528751	-2.855079	1.892516
O	-0.417508	-0.612077	-1.731865
N	-0.326091	-1.898700	0.121172
N	-4.428482	-0.130024	-0.908329
N	-4.476573	-0.596937	0.331526
C	1.993262	-1.109487	0.109629
C	1.058509	-2.151122	0.074823
C	-2.402909	-0.851660	-0.508888
C	1.594123	0.309580	0.206089
C	-3.265301	-1.039715	0.597808
C	-0.976629	-1.106459	-0.763813
C	-3.215173	-0.253350	-1.451232
C	3.349473	-1.422240	0.063492
C	1.491563	-3.470479	0.026593
C	2.099016	1.223061	-0.711588
C	0.737728	0.761016	1.206605
C	3.747106	-2.741963	0.020364
C	2.840908	-3.781271	0.011471
C	-3.032551	-1.581979	1.957885
C	-5.599966	0.449257	-1.530399
C	1.755586	2.562134	-0.634017
C	0.389809	2.097745	1.283389
C	0.895282	3.004001	0.363621
H	-0.863071	-2.466355	0.757001
H	-3.000814	0.078446	-2.454120
H	4.092209	-0.635473	0.096552
H	0.762003	-4.269025	-0.006929
H	2.754962	0.889659	-1.504807
H	0.344314	0.074062	1.942072
H	-3.947404	-1.608637	2.547926
H	3.175187	-4.809283	-0.021142
H	-5.872018	-0.111017	-2.421357
H	-6.420535	0.413157	-0.822208
H	-5.407913	1.484516	-1.801170
H	-0.272458	2.441688	2.065791

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	1.722083
Cl2	C27	1.721018
F3	C21	1.341102
F4	C23	1.361407
F5	C23	1.370719
O6	C15	1.222356
N7	H28	1.007402
N7	C15	1.354269
N7	C11	1.408184
N8	C16	1.334943
N8	N9	1.325730
N8	C24	1.447381
N9	C14	1.316867
C10	C17	1.392570
C10	C11	1.399992
C10	C13	1.477284
C11	C18	1.389448
C12	C15	1.471117
C12	C14	1.415578
C12	C16	1.380493
C13	C20	1.392207
C13	C19	1.389783
C14	C23	1.482576
C16	H29	1.077879
C17	H30	1.082475
C17	C21	1.379000
C18	C22	1.384757
C18	H31	1.082154
C19	C25	1.384586
C19	H32	1.081951
C20	H33	1.080552
C20	C26	1.383397
C21	C22	1.378925
C22	H35	1.081487
C23	H34	1.088951
C24	H38	1.087181
C24	H36	1.087072
C24	H37	1.084514
C25	C27	1.389479
C26	C27	1.386642
C26	H39	1.081225

Solvation input


CPCM Dielectric	-0.03546410Eh
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	-2152.71925749	Eh
Nuclear Repulsion	2785.80379824	Eh
Electronic Energy	-4938.52305573	Eh
One Electron Energy	-8500.47639101	Eh
Two Electron Energy	3561.95333527	Eh
Potential Energy	-4299.37488836	Eh
Kinetic Energy	2146.65563087	Eh
Virial Ratio	2.00282469
Dispersion correction	-0.021642023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.03853	15.25852	-2.78001
y	-13.00814	11.80459	-1.20356
z	-4.06164	4.33497	0.27333
μ [Debye]			7.73130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71925749	Eh
Final Single Point Energy	-2152.74089951
CPCM Dielectric	-0.0354641	Eh
Nuclear Repulsion	2785.80379824	Eh
Dispersion correction	-0.021642023	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License