bixafen_CONF12_water

Title:	bixafen_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423305
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_CONF12_water
Cl	0.734779	3.430417	1.823987
Cl	1.174840	4.616595	-1.052367
F	4.952668	-3.393820	0.438845
F	-1.258894	0.932186	-1.265533
F	-1.644495	1.344939	0.842982
O	-1.422978	-3.215583	1.098943
N	-0.251544	-1.629263	-0.026881
N	-4.820482	-1.313689	-0.177376
N	-4.346952	-0.094724	-0.395551
C	2.116771	-1.201666	-0.004398
C	1.057577	-2.109858	0.139971
C	-2.660027	-1.496828	0.121115
C	1.874686	0.238209	-0.265385
C	-3.044154	-0.180267	-0.226760
C	-1.395424	-2.180161	0.447508
C	-3.859600	-2.182298	0.143674
C	3.430129	-1.646502	0.085383
C	1.346660	-3.453832	0.377794
C	1.452592	1.071389	0.763022
C	2.083338	0.773219	-1.532838
C	3.680620	-2.978011	0.338023
C	2.657430	-3.888854	0.485826
C	-2.258912	1.071245	-0.338803
C	-6.237247	-1.576026	-0.291693
C	1.245574	2.420583	0.528836
C	1.868823	2.119674	-1.770666
C	1.447256	2.946221	-0.741365
H	-0.332290	-0.773872	-0.555249
H	-4.072827	-3.218076	0.350018
H	4.248679	-0.947298	-0.026373
H	0.557489	-4.181097	0.464972
H	1.294442	0.672423	1.755851
H	2.409193	0.137174	-2.344853
H	-2.875076	1.921260	-0.628631
H	2.869125	-4.933175	0.671982
H	-6.790942	-0.939118	0.393380
H	-6.574650	-1.392300	-1.308664
H	-6.422608	-2.614779	-0.038265
H	2.027630	2.528740	-2.758809

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	1.719911
Cl2	C27	1.720779
F3	C21	1.342076
F4	C23	1.370475
F5	C23	1.359791
O6	C15	1.223612
N7	C15	1.355358
N7	H28	1.008656
N7	C11	1.404496
N8	N9	1.325785
N8	C16	1.334485
N8	C24	1.445376
N9	C14	1.316469
C10	C17	1.389550
C10	C11	1.402693
C10	C13	1.483226
C11	C18	1.395133
C12	C16	1.381794
C12	C15	1.474007
C12	C14	1.414886
C13	C19	1.389235
C13	C20	1.391477
C14	C23	1.481702
C16	H29	1.077441
C17	C21	1.378219
C17	H30	1.082312
C18	C22	1.385292
C18	H31	1.076710
C19	C25	1.384927
C19	H32	1.081617
C20	H33	1.081713
C20	C26	1.384023
C21	C22	1.377824
C22	H35	1.081700
C23	H34	1.089121
C24	H37	1.087118
C24	H38	1.085169
C24	H36	1.086994
C25	C27	1.389382
C26	C27	1.385770
C26	H39	1.081194

Solvation input


CPCM Dielectric	-0.03292027Eh
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	-2152.71924168	Eh
Nuclear Repulsion	2819.10612582	Eh
Electronic Energy	-4971.82536750	Eh
One Electron Energy	-8566.57469572	Eh
Two Electron Energy	3594.74932822	Eh
Potential Energy	-4299.36524708	Eh
Kinetic Energy	2146.64600539	Eh
Virial Ratio	2.00282917
Dispersion correction	-0.022383872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29416	15.15144	-2.14272
y	-22.84833	22.17917	-0.66916
z	-4.98074	3.37135	-1.60939
μ [Debye]			7.02067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71924168	Eh
Final Single Point Energy	-2152.74162555
CPCM Dielectric	-0.03292027	Eh
Nuclear Repulsion	2819.10612582	Eh
Dispersion correction	-0.022383872	Eh

Report data

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