Chlorfenapyr_CONF9_gas

Title:	Chlorfenapyr_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343184
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_CONF9_gas
Br	-3.181435	-1.884406	0.093214
Cl	6.420550	-0.798858	0.628447
F	-2.739195	2.452356	-0.757195
F	-3.833040	1.028862	0.412814
F	-2.407030	2.331108	1.360545
O	0.897036	2.508616	-1.283689
N	-0.232363	0.890436	0.035293
N	0.287055	-3.798891	0.010502
C	0.505923	-0.251201	0.029509
C	-1.578174	0.568564	0.071963
C	-0.368161	-1.319089	0.033154
C	0.372585	2.221650	-0.039201
C	-1.682545	-0.798089	0.062788
C	1.968645	-0.327179	0.137684
C	-2.644222	1.589581	0.265871
C	2.845106	0.201715	-0.807230
C	2.496517	-1.018891	1.228093
C	-0.004325	2.873101	-2.318820
C	4.213565	0.058495	-0.656460
C	3.862334	-1.168798	1.385195
C	-0.006141	-2.685074	0.017605
C	4.716334	-0.623188	0.440201
C	-0.502523	4.299897	-2.200505
H	-0.358626	2.954799	0.301128
H	1.206948	2.232775	0.661400
H	2.464505	0.719853	-1.673364
H	1.832015	-1.443796	1.969136
H	0.567649	2.761511	-3.240355
H	-0.837796	2.167180	-2.384303
H	4.886163	0.469608	-1.395881
H	4.257281	-1.706015	2.235813
H	-1.151073	4.531275	-3.045848
H	-1.085745	4.473122	-1.296625
H	0.327435	5.005628	-2.210806

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	1.851400
Cl2	C22	1.723557
F3	C15	1.341665
F4	C15	1.322606
F5	C15	1.343292
O6	C12	1.380633
O6	C18	1.420140
N7	C10	1.384252
N7	C12	1.464118
N7	C9	1.359572
N8	C21	1.151782
C9	C14	1.468683
C9	C11	1.380008
C10	C15	1.488803
C10	C13	1.370663
C11	C13	1.414187
C11	C21	1.413229
C12	H25	1.089554
C12	H24	1.089954
C14	C17	1.395029
C14	C16	1.393117
C16	C19	1.384169
C16	H26	1.078662
C17	C20	1.382971
C17	H27	1.082244
C18	C23	1.515898
C18	H29	1.094206
C18	H28	1.090336
C19	H30	1.080808
C19	C22	1.385689
C20	H31	1.080804
C20	C22	1.385648
C23	H34	1.089492
C23	H33	1.089566
C23	H32	1.090302

Total SCF energy

	Value	Units
Total Energy	-4096.99769596	Eh
Nuclear Repulsion	2587.28416988	Eh
Electronic Energy	-6684.28186584	Eh
One Electron Energy	-10820.53414537	Eh
Two Electron Energy	4136.25227953	Eh
Potential Energy	-8185.62615328	Eh
Kinetic Energy	4088.62845732	Eh
Virial Ratio	2.00204696
Dispersion correction	-0.019413456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.62020	-40.46062	0.15958
y	33.97606	-31.79261	2.18345
z	-12.19526	11.93061	-0.26465
μ [Debye]			5.60519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99769596	Eh
Final Single Point Energy	-4097.01710942
Nuclear Repulsion	2587.28416988	Eh
Dispersion correction	-0.019413456	Eh

Report data

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