florpyrauxifen_CONF4_gas

Title:	florpyrauxifen_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377855
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H8Cl2F2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
florpyrauxifen_CONF4_gas
Cl	4.978927	-0.523862	0.125993
Cl	-5.315414	1.118078	0.086992
F	-1.321818	-1.486478	-1.443563
F	0.309033	-2.302331	0.560638
O	-3.967763	-0.985797	-1.467740
O	4.309375	2.088796	-1.250958
O	3.240450	3.149628	0.402499
N	1.347996	1.057537	-0.080617
N	2.985044	-2.695624	0.575488
C	-0.894476	0.251444	0.081408
C	0.559302	0.000702	0.080751
C	-1.779848	-0.502321	-0.670409
C	1.095603	-1.250089	0.303038
C	-1.408146	1.319454	0.813386
C	2.473920	-1.471704	0.317201
C	-3.148317	-0.252719	-0.689689
C	2.656431	0.896402	-0.082660
C	3.264844	-0.338127	0.092825
C	-2.761851	1.592268	0.824885
C	-3.626170	0.797469	0.086137
C	3.427716	2.172024	-0.258501
C	-4.454161	-2.174020	-0.865846
H	-0.725992	1.941272	1.376424
H	-3.151675	2.415886	1.405559
H	2.382107	-3.496509	0.553990
H	3.963204	-2.859533	0.424240
H	-3.646786	-2.874864	-0.638226
H	-5.127005	-2.637041	-1.584121
H	-5.010655	-1.963942	0.051310
H	4.775579	2.933139	-1.319908

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	C18	1.724436
Cl2	C20	1.719400
F3	C12	1.332713
F4	C13	1.338754
O5	C16	1.346944
O5	C22	1.418003
O6	H30	0.966962
O6	C21	1.330120
O7	C21	1.194864
N8	C11	1.328525
N8	C17	1.318321
N9	C15	1.351274
N9	H26	1.003264
N9	H25	1.002702
C10	C14	1.392944
C10	C12	1.384657
C10	C11	1.475243
C11	C13	1.378952
C12	C16	1.391179
C13	C15	1.396092
C14	C19	1.380970
C14	H23	1.081205
C15	C18	1.400322
C16	C20	1.390376
C17	C21	1.501004
C17	C18	1.387452
C19	H24	1.080505
C19	C20	1.387264
C22	H27	1.093091
C22	H29	1.093158
C22	H28	1.087670

Total SCF energy

	Value	Units
Total Energy	-1955.59011474	Eh
Nuclear Repulsion	2071.81799905	Eh
Electronic Energy	-4027.40811379	Eh
One Electron Energy	-6809.48228482	Eh
Two Electron Energy	2782.07417103	Eh
Potential Energy	-3906.01293587	Eh
Kinetic Energy	1950.42282113	Eh
Virial Ratio	2.00264932
Dispersion correction	-0.014224644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.88686	5.72576	0.83890
y	-3.37115	1.78819	-1.58296
z	1.08829	-0.89287	0.19543
μ [Debye]			4.58067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1955.59011474	Eh
Final Single Point Energy	-1955.60433939
Nuclear Repulsion	2071.81799905	Eh
Dispersion correction	-0.014224644	Eh

Report data

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