Chlorfenapyr_CONF10_water

Title:	Chlorfenapyr_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343168
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_CONF10_water
Br	-3.211495	-1.740713	-0.164636
Cl	6.450136	-0.794721	0.586327
F	-3.708275	1.034074	1.039476
F	-2.282046	2.611407	1.289710
F	-3.007176	2.111039	-0.677501
O	-0.127616	2.981916	-0.611014
N	-0.190938	0.875456	0.443672
N	0.209525	-3.762996	-0.325477
C	0.525273	-0.257204	0.248378
C	-1.537458	0.590897	0.351774
C	-0.367431	-1.291705	0.027712
C	0.388439	2.228783	0.426104
C	-1.669028	-0.744427	0.087291
C	1.982549	-0.349012	0.323623
C	-2.626508	1.595508	0.497618
C	2.687730	-0.977204	-0.700075
C	2.676074	0.138116	1.431362
C	0.298331	2.564133	-1.906211
C	4.063583	-1.117516	-0.624320
C	4.050959	0.006478	1.514457
C	-0.041715	-2.647653	-0.164807
C	4.732537	-0.623620	0.484337
C	-0.186695	3.569067	-2.920393
H	0.173779	2.734291	1.363924
H	1.469837	2.106640	0.343781
H	2.167043	-1.346283	-1.574198
H	2.143453	0.611509	2.246348
H	1.391447	2.488918	-1.926915
H	-0.101882	1.571142	-2.139624
H	4.602712	-1.600427	-1.427325
H	4.578434	0.384671	2.379064
H	0.227213	4.560385	-2.734267
H	0.128214	3.257675	-3.915899
H	-1.274751	3.640618	-2.923053

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	1.853445
Cl2	C22	1.729111
F3	C15	1.333806
F4	C15	1.333460
F5	C15	1.338501
O6	C12	1.381715
O6	C18	1.426011
N7	C10	1.379324
N7	C12	1.472236
N7	C9	1.354259
N8	C21	1.154524
C9	C14	1.462103
C9	C11	1.384127
C10	C13	1.367608
C10	C15	1.488806
C11	C13	1.413229
C11	C21	1.407746
C12	H25	1.091383
C12	H24	1.086795
C14	C16	1.392790
C14	C17	1.394760
C16	C19	1.385062
C16	H26	1.082324
C17	C20	1.383670
C17	H27	1.082584
C18	H28	1.095896
C18	H29	1.095757
C18	C23	1.507882
C19	H30	1.081055
C19	C22	1.385840
C20	H31	1.081113
C20	C22	1.386622
C23	H32	1.090263
C23	H33	1.089571
C23	H34	1.090409

Solvation input


CPCM Dielectric	-0.03072085Eh
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	-4097.01132653	Eh
Nuclear Repulsion	2597.67404261	Eh
Electronic Energy	-6694.68536913	Eh
One Electron Energy	-10840.79394216	Eh
Two Electron Energy	4146.10857303	Eh
Potential Energy	-8185.61025496	Eh
Kinetic Energy	4088.59892843	Eh
Virial Ratio	2.00205753
Dispersion correction	-0.019083231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.00444	-42.53292	1.47152
y	29.19608	-26.76224	2.43384
z	-10.39725	10.40497	0.00772
μ [Debye]			7.22918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4097.01132653	Eh
Final Single Point Energy	-4097.03040976
CPCM Dielectric	-0.03072085	Eh
Nuclear Repulsion	2597.67404261	Eh
Dispersion correction	-0.019083231	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License