Cyfluthrin_CONF263_water

Title:	Cyfluthrin_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455241
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF263_water
Cl	-0.990647	0.342661	1.967609
Cl	-3.249063	0.920614	3.680271
F	2.066974	-3.196720	1.341326
O	1.381080	2.803793	-0.142984
O	0.175438	1.705044	-1.665852
O	2.144734	-2.760705	-1.361364
N	3.156862	2.392307	-3.033043
C	-2.163192	3.598437	-0.694381
C	-2.231323	2.278120	-0.017319
C	-0.920740	3.046302	-0.009644
C	-2.771863	4.799893	-0.014276
C	-2.254174	3.649211	-2.198716
C	-2.923604	2.057069	1.270011
C	0.215331	2.448096	-0.716486
C	-2.457639	1.216869	2.183319
C	2.541829	2.069030	-0.512311
C	2.449214	0.629348	-0.064936
C	2.847998	2.230937	-1.937181
C	2.321973	-0.430068	-0.952917
C	2.433488	0.389360	1.304293
C	2.197596	-1.723296	-0.476544
C	2.295506	-0.901229	1.789539
C	2.185847	-1.943247	0.894497
C	1.053621	-3.598607	-1.351692
C	-0.194389	-3.207639	-0.886652
C	1.254293	-4.867964	-1.876508
C	-1.246114	-4.113061	-0.944485
C	0.192130	-5.756673	-1.932092
C	-1.061795	-5.386623	-1.463317
H	-2.233928	1.417288	-0.681412
H	-0.661934	3.534826	0.922449
H	-3.839016	4.859958	-0.234089
H	-2.654341	4.774567	1.069180
H	-2.306346	5.717455	-0.375878
H	-3.293531	3.803234	-2.493387
H	-1.672647	4.482919	-2.594693
H	-1.911787	2.736760	-2.680768
H	-3.850127	2.580899	1.475181
H	3.353359	2.561206	0.029011
H	2.326088	-0.275808	-2.024705
H	2.530048	1.208715	2.004548
H	2.287114	-1.098797	2.853281
H	-0.363431	-2.213866	-0.489648
H	2.234248	-5.154851	-2.236169
H	-2.219349	-3.811538	-0.580360
H	0.351170	-6.747017	-2.337907
H	-1.886190	-6.085783	-1.499896

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721289
Cl2	C15	1.719007
F3	C23	1.336032
O4	C16	1.422539
O4	C14	1.346995
O5	C14	1.206239
O6	C24	1.375755
O6	C21	1.364521
N7	C18	1.149935
C8	C12	1.507939
C8	C10	1.522302
C8	C11	1.508814
C8	C9	1.485359
C9	C13	1.478288
C9	H30	1.087225
C9	C10	1.519141
C10	H31	1.083713
C10	C14	1.465651
C11	H34	1.090588
C11	H33	1.090105
C11	H32	1.091211
C12	H35	1.091246
C12	H36	1.090890
C12	H37	1.087276
C13	H38	1.083945
C13	C15	1.325591
C16	C17	1.510432
C16	H39	1.092633
C16	C18	1.466359
C17	C19	1.388187
C17	C20	1.390190
C19	H40	1.082840
C19	C21	1.383777
C20	H41	1.082138
C20	C22	1.385685
C21	C23	1.388622
C22	H42	1.081966
C22	C23	1.378016
C24	C25	1.388037
C24	C26	1.388153
C25	H43	1.083408
C25	C27	1.388978
C26	H44	1.082577
C26	C28	1.386032
C27	C29	1.387487
C27	H45	1.081984
C28	H46	1.082017
C28	C29	1.388890
C29	H47	1.081568

Solvation input


CPCM Dielectric	-0.03912866Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-2149.92158394	Eh
Nuclear Repulsion	3090.99052719	Eh
Electronic Energy	-5240.91211113	Eh
One Electron Energy	-9096.11210557	Eh
Two Electron Energy	3855.19999444	Eh
Potential Energy	-4293.39470025	Eh
Kinetic Energy	2143.47311632	Eh
Virial Ratio	2.00300842
Dispersion correction	-0.027500878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83584	8.46405	-1.37179
y	12.35410	-10.86005	1.49405
z	-18.73997	20.96017	2.22020
μ [Debye]			7.64372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92158394	Eh
Final Single Point Energy	-2149.94908482
CPCM Dielectric	-0.03912866	Eh
Nuclear Repulsion	3090.99052719	Eh
Dispersion correction	-0.027500878	Eh

Report data

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