Chlorfenapyr_CONF11_gas

Title:	Chlorfenapyr_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343200
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11BrClF3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenapyr_CONF11_gas
Br	-3.210977	-1.858224	-0.020288
Cl	6.439895	-0.832731	0.234131
F	-2.424726	2.688414	0.795969
F	-3.241449	1.681124	-0.917881
F	-3.720543	1.003095	1.059765
O	0.770147	2.729209	-0.773873
N	-0.234820	0.856529	0.299519
N	0.263939	-3.825504	-0.108994
C	0.497986	-0.287289	0.200290
C	-1.581665	0.536111	0.274899
C	-0.376173	-1.351367	0.109236
C	0.406323	2.167718	0.432373
C	-1.684766	-0.823967	0.146469
C	1.963107	-0.360041	0.216395
C	-2.737014	1.482076	0.305591
C	2.586115	-1.187760	1.149304
C	2.750211	0.310213	-0.719463
C	-0.252003	3.367682	-1.520780
C	3.961642	-1.337228	1.160052
C	4.126655	0.169368	-0.713214
C	-0.021398	-2.713595	-0.015986
C	4.725666	-0.653579	0.227800
C	0.383350	4.048955	-2.709191
H	-0.239093	2.814843	1.023459
H	1.324169	2.002872	0.994182
H	1.992174	-1.721283	1.879641
H	2.289479	0.939908	-1.466366
H	-0.994568	2.641561	-1.866624
H	-0.772877	4.103540	-0.896880
H	4.434793	-1.981937	1.887095
H	4.729052	0.688963	-1.445048
H	-0.383683	4.553225	-3.296121
H	1.113696	4.794303	-2.396108
H	0.881481	3.329905	-3.359037

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C13	1.851166
Cl2	C22	1.723577
F3	C15	1.339121
F4	C15	1.338267
F5	C15	1.328733
O6	C12	1.379373
O6	C18	1.417853
N7	C12	1.465582
N7	C10	1.384653
N7	C9	1.362046
N8	C21	1.151698
C9	C14	1.467015
C9	C11	1.380111
C10	C15	1.493527
C10	C13	1.370013
C11	C13	1.411366
C11	C21	1.413227
C12	H25	1.088690
C12	H24	1.088446
C14	C16	1.394122
C14	C17	1.394490
C16	C19	1.383666
C16	H26	1.082037
C17	C20	1.383645
C17	H27	1.080118
C18	C23	1.510009
C18	H28	1.094652
C18	H29	1.096379
C19	H30	1.080793
C19	C22	1.385714
C20	H31	1.080945
C20	C22	1.386205
C23	H32	1.089548
C23	H33	1.089481
C23	H34	1.089710

Total SCF energy

	Value	Units
Total Energy	-4096.99879175	Eh
Nuclear Repulsion	2583.17260130	Eh
Electronic Energy	-6680.17139306	Eh
One Electron Energy	-10812.31796871	Eh
Two Electron Energy	4132.14657565	Eh
Potential Energy	-8185.62508879	Eh
Kinetic Energy	4088.62629704	Eh
Virial Ratio	2.00204775
Dispersion correction	-0.018897243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.34822	-43.05502	0.29320
y	34.12987	-31.89941	2.23047
z	-9.48223	9.60652	0.12429
μ [Debye]			5.72689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99879175	Eh
Final Single Point Energy	-4097.017689
Nuclear Repulsion	2583.1726013	Eh
Dispersion correction	-0.018897243	Eh

Report data

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