bixafen_CONF3_gas

Title:	bixafen_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423338
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_CONF3_gas
Cl	0.337103	2.754830	-2.777150
Cl	1.197830	4.757705	-0.507667
F	5.026501	-3.333477	0.315242
F	-1.179713	1.293606	1.002758
F	-1.577188	0.023862	2.727101
O	-1.398890	-3.369461	-0.313197
N	-0.179907	-1.529940	0.251083
N	-4.708084	-0.947371	-0.065419
N	-4.236319	0.025764	0.697442
C	2.181511	-1.117318	0.110081
C	1.124982	-2.034938	0.217488
C	-2.584240	-1.417224	0.172779
C	1.931695	0.334920	-0.042225
C	-2.955292	-0.232568	0.852623
C	-1.340109	-2.203997	0.020493
C	-3.765396	-1.839092	-0.396372
C	3.496413	-1.565026	0.156921
C	1.418228	-3.393190	0.340719
C	1.322392	0.827719	-1.191462
C	2.313438	1.230362	0.951808
C	3.756237	-2.912532	0.282789
C	2.731363	-3.830964	0.369002
C	-2.180135	0.693818	1.715974
C	-6.104557	-0.960453	-0.422266
C	1.091927	2.185330	-1.343544
C	2.088646	2.587024	0.801946
C	1.475526	3.071705	-0.342767
H	-0.248002	-0.534832	0.392306
H	-3.966356	-2.706443	-1.003266
H	4.311348	-0.858082	0.070781
H	0.623583	-4.116150	0.418256
H	1.030852	0.149657	-1.982786
H	2.778861	0.860910	1.855959
H	-2.819837	1.475909	2.128778
H	2.951029	-4.885675	0.464162
H	-6.721139	-1.055245	0.469218
H	-6.367227	-0.041081	-0.940678
H	-6.295947	-1.805209	-1.077888
H	2.382153	3.278863	1.579004

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	1.717357
Cl2	C27	1.716655
F3	C21	1.338588
F4	C23	1.367211
F5	C23	1.354535
O6	C15	1.213718
N7	C15	1.361467
N7	H28	1.007383
N7	C11	1.399602
N8	N9	1.323447
N8	C24	1.441405
N8	C16	1.339163
N9	C14	1.315996
C10	C17	1.389821
C10	C11	1.403501
C10	C13	1.481418
C11	C18	1.395001
C12	C15	1.479887
C12	C16	1.377329
C12	C14	1.415372
C13	C20	1.391275
C13	C19	1.390988
C14	C23	1.484734
C16	H29	1.077498
C17	C21	1.378087
C17	H30	1.082270
C18	H31	1.077100
C18	C22	1.384474
C19	H32	1.082108
C19	C25	1.385406
C20	C26	1.383301
C20	H33	1.081944
C21	C22	1.378882
C22	H35	1.081538
C23	H34	1.091463
C24	H38	1.086316
C24	H36	1.088073
C24	H37	1.087654
C25	C27	1.390814
C26	H39	1.081021
C26	C27	1.386073

Total SCF energy

	Value	Units
Total Energy	-2152.70629920	Eh
Nuclear Repulsion	2792.65554748	Eh
Electronic Energy	-4945.36184668	Eh
One Electron Energy	-8512.89826869	Eh
Two Electron Energy	3567.53642201	Eh
Potential Energy	-4299.37724516	Eh
Kinetic Energy	2146.67094595	Eh
Virial Ratio	2.00281149
Dispersion correction	-0.021261325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.91030	14.19426	-1.71604
y	-17.91762	18.04038	0.12276
z	2.92745	-2.84426	0.08319
μ [Debye]			4.37808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.7062992	Eh
Final Single Point Energy	-2152.72756053
Nuclear Repulsion	2792.65554748	Eh
Dispersion correction	-0.021261325	Eh

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