Chlorfenapyr_CONF17_gas

Title:	Chlorfenapyr_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343198
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_CONF17_gas
Br	-3.191817	-1.711627	1.260531
Cl	6.317666	-0.849116	-0.695018
F	-2.591339	2.519484	-0.271376
F	-2.918757	1.234425	-1.959638
F	-3.966883	0.873818	-0.117880
O	0.377939	2.756658	-0.356436
N	-0.378434	0.590566	-0.504944
N	0.359547	-3.443914	1.818613
C	0.407931	-0.402373	-0.012218
C	-1.696507	0.352469	-0.168429
C	-0.412187	-1.301863	0.637651
C	0.122235	1.721631	-1.244676
C	-1.740694	-0.819806	0.536300
C	1.860534	-0.478271	-0.185953
C	-2.799444	1.245881	-0.620660
C	2.706791	0.556715	0.210990
C	2.419170	-1.635415	-0.725395
C	0.738147	3.959789	-1.001217
C	4.077175	0.445641	0.053747
C	3.788543	-1.755890	-0.882520
C	0.010464	-2.479332	1.294961
C	4.611336	-0.710139	-0.495366
C	0.962836	5.024948	0.045588
H	1.028187	1.396570	-1.769125
H	-0.607144	2.007915	-2.008012
H	2.295516	1.451144	0.658646
H	1.778860	-2.451058	-1.034264
H	1.647532	3.818170	-1.602027
H	-0.056664	4.270932	-1.692836
H	4.728297	1.249327	0.367949
H	4.211565	-2.656562	-1.304472
H	1.228439	5.966306	-0.434133
H	0.063365	5.189010	0.637508
H	1.772933	4.752359	0.721596

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	1.850841
Cl2	C22	1.723583
F3	C15	1.336926
F4	C15	1.344332
F5	C15	1.324437
O6	C18	1.411742
O6	C12	1.387673
N7	C9	1.359072
N7	C10	1.381032
N7	C12	1.441243
N8	C21	1.151733
C9	C11	1.379857
C9	C14	1.464923
C10	C13	1.368512
C10	C15	1.489687
C11	C21	1.413196
C11	C13	1.416892
C12	H25	1.093908
C12	H24	1.096112
C14	C16	1.394601
C14	C17	1.393576
C16	H26	1.081456
C16	C19	1.383841
C17	C20	1.383613
C17	H27	1.081975
C18	C23	1.510248
C18	H28	1.099095
C18	H29	1.098577
C19	C22	1.386608
C19	H30	1.081015
C20	H31	1.080834
C20	C22	1.385811
C23	H34	1.089747
C23	H32	1.089418
C23	H33	1.089189

Total SCF energy

	Value	Units
Total Energy	-4097.00153652	Eh
Nuclear Repulsion	2567.37122957	Eh
Electronic Energy	-6664.37276609	Eh
One Electron Energy	-10780.78434523	Eh
Two Electron Energy	4116.41157914	Eh
Potential Energy	-8185.63282573	Eh
Kinetic Energy	4088.63128921	Eh
Virial Ratio	2.00204720
Dispersion correction	-0.018169287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.86829	-46.22113	0.64716
y	36.18167	-34.16490	2.01677
z	-15.54647	14.13276	-1.41372
μ [Debye]			6.47274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00153652	Eh
Final Single Point Energy	-4097.01970581
Nuclear Repulsion	2567.37122957	Eh
Dispersion correction	-0.018169287	Eh

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