bixafen_CONF2_water

Title:	bixafen_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423302
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_CONF2_water
Cl	1.655837	3.624818	1.997090
Cl	0.964587	4.624027	-0.902539
F	4.895120	-3.297758	0.646646
F	-1.651094	0.700324	-1.907108
F	-1.414130	1.210437	0.202514
O	-1.453171	-3.556459	-0.419742
N	-0.338981	-1.645276	0.103369
N	-4.901061	-1.356139	-0.032028
N	-4.433650	-0.144545	-0.297217
C	2.018501	-1.178384	0.123496
C	0.979673	-2.118477	0.201269
C	-2.734148	-1.618549	-0.185708
C	1.746981	0.257811	-0.129774
C	-3.126931	-0.275211	-0.390447
C	-1.455928	-2.354116	-0.190303
C	-3.930772	-2.271049	0.035948
C	3.337066	-1.583362	0.287093
C	1.296898	-3.458078	0.428028
C	1.814022	1.171150	0.915257
C	1.441525	0.707852	-1.409668
C	3.616702	-2.915926	0.501528
C	2.615589	-3.859598	0.571196
C	-2.346133	0.927665	-0.760739
C	-6.315720	-1.577705	0.180156
C	1.574197	2.515990	0.682865
C	1.211251	2.051289	-1.644841
C	1.272639	2.958201	-0.599548
H	-0.457455	-0.664119	0.304564
H	-4.138095	-3.307139	0.248380
H	4.138341	-0.857966	0.230196
H	0.524788	-4.203499	0.512057
H	2.048617	0.835361	1.916572
H	1.391151	0.008669	-2.233248
H	-2.977593	1.805314	-0.892083
H	2.848973	-4.901066	0.747133
H	-6.511055	-1.823120	1.221361
H	-6.850493	-0.670664	-0.079326
H	-6.664420	-2.389707	-0.452080
H	0.980241	2.396038	-2.642846

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	1.721439
Cl2	C27	1.720952
F3	C21	1.342091
F4	C23	1.359752
F5	C23	1.369834
O6	C15	1.224042
N7	C15	1.355090
N7	H28	1.008556
N7	C11	1.404404
N8	C24	1.447541
N8	N9	1.325428
N8	C16	1.335343
N9	C14	1.316541
C10	C17	1.389023
C10	C11	1.403206
C10	C13	1.483417
C11	C18	1.395200
C12	C16	1.380868
C12	C15	1.474763
C12	C14	1.414480
C13	C19	1.389522
C13	C20	1.390672
C14	C23	1.481105
C16	H29	1.077772
C17	H30	1.082348
C17	C21	1.378371
C18	C22	1.385879
C18	H31	1.076507
C19	H32	1.081860
C19	C25	1.385683
C20	H33	1.081517
C20	C26	1.383169
C21	C22	1.377533
C22	H35	1.081701
C23	H34	1.089156
C24	H37	1.084452
C24	H36	1.087425
C24	H38	1.086582
C25	C27	1.389630
C26	C27	1.385242
C26	H39	1.080848

Solvation input


CPCM Dielectric	-0.03202326Eh
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	-2152.71810057	Eh
Nuclear Repulsion	2799.64744511	Eh
Electronic Energy	-4952.36554567	Eh
One Electron Energy	-8527.38588439	Eh
Two Electron Energy	3575.02033871	Eh
Potential Energy	-4299.36418790	Eh
Kinetic Energy	2146.64608733	Eh
Virial Ratio	2.00282860
Dispersion correction	-0.022259880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83591	17.38258	-2.45333
y	-22.77223	22.40627	-0.36596
z	-1.42091	1.71741	0.29650
μ [Debye]			6.34975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71810057	Eh
Final Single Point Energy	-2152.74036045
CPCM Dielectric	-0.03202326	Eh
Nuclear Repulsion	2799.64744511	Eh
Dispersion correction	-0.022259880	Eh

Report data

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