Chlorfenapyr_CONF19_water

Title:	Chlorfenapyr_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343164
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_CONF19_water
Br	-3.233990	-1.867551	0.109608
Cl	6.397049	-0.778700	0.147492
F	-3.866095	1.057216	0.597274
F	-2.476059	2.639378	0.979772
F	-2.926551	2.062912	-1.046021
O	-0.234693	3.095681	-0.641043
N	-0.278118	0.894135	0.222642
N	0.252215	-3.783958	0.123413
C	0.458062	-0.239955	0.202961
C	-1.622317	0.577213	0.224548
C	-0.416051	-1.311032	0.195945
C	0.285156	2.250592	0.319815
C	-1.728563	-0.788462	0.198144
C	1.923284	-0.320535	0.194595
C	-2.715329	1.590402	0.188796
C	2.670509	0.177090	-0.870637
C	2.574101	-0.974909	1.237338
C	0.240955	2.899508	-1.971582
C	4.048327	0.043923	-0.886944
C	3.952046	-1.120051	1.227897
C	-0.047823	-2.669479	0.155699
C	4.676698	-0.604056	0.165564
C	1.594911	3.533596	-2.199901
H	0.041619	2.661229	1.297500
H	1.368954	2.140812	0.266881
H	2.178298	0.656818	-1.705876
H	2.005873	-1.370143	2.069383
H	0.261219	1.834076	-2.223922
H	-0.504425	3.361621	-2.618881
H	4.618874	0.432653	-1.719014
H	4.448888	-1.627566	2.043010
H	2.369474	3.100069	-1.565537
H	1.897519	3.377776	-3.235788
H	1.563713	4.608055	-2.018035

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	1.854341
Cl2	C22	1.729287
F3	C15	1.332443
F4	C15	1.335382
F5	C15	1.338900
O6	C12	1.381183
O6	C18	1.426555
N7	C9	1.352224
N7	C10	1.381055
N7	C12	1.471970
N8	C21	1.154612
C9	C14	1.467460
C9	C11	1.382508
C10	C15	1.490807
C10	C13	1.370056
C11	C13	1.412718
C11	C21	1.408045
C12	H24	1.088026
C12	H25	1.090629
C14	C16	1.393088
C14	C17	1.392509
C16	H26	1.081681
C16	C19	1.384334
C17	C20	1.385600
C17	H27	1.082309
C18	H28	1.095094
C18	H29	1.090016
C18	C23	1.512413
C19	C22	1.386542
C19	H30	1.081192
C20	H31	1.081126
C20	C22	1.385613
C23	H33	1.090373
C23	H34	1.090188
C23	H32	1.091014

Solvation input


CPCM Dielectric	-0.03229539Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4097.00823222	Eh
Nuclear Repulsion	2595.79712076	Eh
Electronic Energy	-6692.80535297	Eh
One Electron Energy	-10836.91561418	Eh
Two Electron Energy	4144.11026121	Eh
Potential Energy	-8185.58905472	Eh
Kinetic Energy	4088.58082250	Eh
Virial Ratio	2.00206121
Dispersion correction	-0.019797127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.01999	-47.56908	1.45091
y	31.05027	-28.49251	2.55776
z	-10.62074	10.36150	-0.25924
μ [Debye]			7.50348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00823222	Eh
Final Single Point Energy	-4097.02802934
CPCM Dielectric	-0.03229539	Eh
Nuclear Repulsion	2595.79712076	Eh
Dispersion correction	-0.019797127	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License