Chlorfenapyr_CONF34_water

Title:	Chlorfenapyr_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343158
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_CONF34_water
Br	-3.217270	-1.838564	0.640757
Cl	6.382726	-0.877721	-0.544480
F	-2.658607	1.778815	-1.918052
F	-3.909400	0.901143	-0.408079
F	-2.614509	2.536993	0.090916
O	0.327711	2.652702	0.503812
N	-0.293980	0.703955	-0.532032
N	0.260708	-3.709725	1.019061
C	0.454043	-0.371501	-0.180260
C	-1.631093	0.434280	-0.304380
C	-0.408305	-1.355415	0.260863
C	0.259753	2.026810	-0.740824
C	-1.725366	-0.839834	0.180549
C	1.911873	-0.455942	-0.278594
C	-2.704203	1.413686	-0.630337
C	2.649329	-0.852265	0.834933
C	2.573928	-0.204752	-1.479606
C	0.668259	4.028131	0.397070
C	4.025510	-0.987842	0.758074
C	3.949622	-0.327406	-1.564174
C	-0.040146	-2.649991	0.674609
C	4.664067	-0.718554	-0.441736
C	0.673840	4.636898	1.777172
H	1.245163	1.921446	-1.197481
H	-0.358970	2.576838	-1.453463
H	2.152259	-1.045866	1.776699
H	2.016146	0.074744	-2.364063
H	1.652928	4.138795	-0.072616
H	-0.055451	4.543924	-0.245628
H	4.588329	-1.293576	1.629032
H	4.453104	-0.128864	-2.500111
H	1.409086	4.157397	2.423636
H	0.932107	5.692934	1.705637
H	-0.305682	4.563517	2.249999

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	1.853384
Cl2	C22	1.729069
F3	C15	1.339257
F4	C15	1.328382
F5	C15	1.337935
O6	C18	1.420976
O6	C12	1.394804
N7	C9	1.356425
N7	C10	1.382903
N7	C12	1.449193
N8	C21	1.154208
C9	C11	1.380696
C9	C14	1.463581
C10	C13	1.366532
C10	C15	1.488976
C11	C21	1.408067
C11	C13	1.416659
C12	H25	1.092338
C12	H24	1.091178
C14	C17	1.394218
C14	C16	1.393146
C16	C19	1.384977
C16	H26	1.082351
C17	H27	1.082360
C17	C20	1.383738
C18	H28	1.096551
C18	C23	1.508413
C18	H29	1.096749
C19	H30	1.081113
C19	C22	1.385574
C20	C22	1.386829
C20	H31	1.081153
C23	H33	1.089510
C23	H32	1.090148
C23	H34	1.090144

Solvation input


CPCM Dielectric	-0.03008910Eh
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	-4097.00956866	Eh
Nuclear Repulsion	2567.99576176	Eh
Electronic Energy	-6665.00533041	Eh
One Electron Energy	-10781.99325868	Eh
Two Electron Energy	4116.98792827	Eh
Potential Energy	-8185.59977922	Eh
Kinetic Energy	4088.59021056	Eh
Virial Ratio	2.00205923
Dispersion correction	-0.017694640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.46182	-45.47707	0.98474
y	37.02277	-33.80624	3.21653
z	-1.32580	-0.05461	-1.38041
μ [Debye]			9.24225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.00956866	Eh
Final Single Point Energy	-4097.0272633
CPCM Dielectric	-0.0300891	Eh
Nuclear Repulsion	2567.99576176	Eh
Dispersion correction	-0.017694640	Eh

Report data

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