Chlorfenapyr_CONF8_gas

Title:	Chlorfenapyr_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343185
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_CONF8_gas
Br	-3.249267	-2.009453	0.476708
Cl	6.360791	-0.576341	-0.005201
F	-2.730475	2.128532	-1.174318
F	-3.982823	0.897633	0.064975
F	-2.702904	2.376033	0.958721
O	0.213244	2.398338	-1.519292
N	-0.364093	0.785759	0.019085
N	0.266827	-3.850655	0.609996
C	0.403985	-0.327812	0.149223
C	-1.700279	0.441643	0.088914
C	-0.443972	-1.403026	0.323529
C	0.167416	2.115958	-0.160451
C	-1.771377	-0.911398	0.284170
C	1.867441	-0.344968	0.106536
C	-2.785358	1.456592	-0.019814
C	2.579927	0.226762	-0.947791
C	2.569231	-0.998945	1.117666
C	0.310049	3.774715	-1.824004
C	3.961642	0.161557	-0.980755
C	3.950429	-1.074631	1.088180
C	-0.054469	-2.752484	0.477242
C	4.640057	-0.489105	0.038356
C	1.645602	4.392696	-1.450195
H	-0.456217	2.831498	0.383229
H	1.157337	2.127907	0.305639
H	2.054570	0.712997	-1.758359
H	2.034108	-1.450736	1.942258
H	0.151885	3.844545	-2.900058
H	-0.509178	4.324953	-1.342059
H	4.507972	0.601364	-1.803356
H	4.485146	-1.584822	1.876803
H	1.688242	5.422258	-1.805915
H	1.808778	4.420454	-0.371760
H	2.474072	3.848531	-1.903771

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	1.851204
Cl2	C22	1.723494
F3	C15	1.336935
F4	C15	1.324216
F5	C15	1.345251
O6	C18	1.413023
O6	C12	1.388628
N7	C9	1.359014
N7	C10	1.381552
N7	C12	1.443664
N8	C21	1.151883
C9	C14	1.464179
C9	C11	1.380398
C10	C15	1.489745
C10	C13	1.368905
C11	C21	1.412932
C11	C13	1.416069
C12	H24	1.093848
C12	H25	1.094224
C14	C16	1.395033
C14	C17	1.393764
C16	H26	1.081409
C16	C19	1.383645
C17	C20	1.383584
C17	H27	1.081861
C18	H29	1.098256
C18	H28	1.089855
C18	C23	1.518333
C19	C22	1.386433
C19	H30	1.081008
C20	H31	1.080807
C20	C22	1.385842
C23	H33	1.091063
C23	H34	1.090050
C23	H32	1.090116

Total SCF energy

	Value	Units
Total Energy	-4096.99960145	Eh
Nuclear Repulsion	2573.97917928	Eh
Electronic Energy	-6670.97878073	Eh
One Electron Energy	-10794.02177051	Eh
Two Electron Energy	4123.04298978	Eh
Potential Energy	-8185.63022226	Eh
Kinetic Energy	4088.63062081	Eh
Virial Ratio	2.00204689
Dispersion correction	-0.018680026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.50291	-47.80579	0.69712
y	37.94411	-35.42187	2.52224
z	-11.28317	11.14180	-0.14137
μ [Debye]			6.66108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99960145	Eh
Final Single Point Energy	-4097.01828148
Nuclear Repulsion	2573.97917928	Eh
Dispersion correction	-0.018680026	Eh

Report data

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