Cyfluthrin_CONF124_water

Title:	Cyfluthrin_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455204
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_CONF124_water
Cl	-5.491885	3.041751	-1.336503
Cl	-5.157672	5.646240	-0.141794
F	4.822438	-2.378624	-1.441028
O	0.044825	1.070176	0.857013
O	-1.238484	0.157352	-0.731657
O	3.191963	-4.017511	-0.178337
N	1.190074	0.066083	3.780620
C	-1.029266	3.047759	-1.971138
C	-2.338628	2.917522	-1.252142
C	-1.048864	2.544583	-0.541072
C	-0.407233	4.407923	-2.174861
C	-0.761350	2.106460	-3.118978
C	-3.072817	4.087662	-0.757040
C	-0.791727	1.139519	-0.196322
C	-4.391920	4.227739	-0.749827
C	0.444117	-0.215646	1.289922
C	1.602666	-0.770815	0.490004
C	0.858192	-0.038832	2.684251
C	1.806879	-2.144626	0.510840
C	2.476107	0.064019	-0.190340
C	2.909968	-2.690130	-0.125526
C	3.561029	-0.482952	-0.861086
C	3.771218	-1.842113	-0.812906
C	2.840030	-4.849872	0.859859
C	3.002744	-4.487716	2.190528
C	2.369631	-6.107045	0.514185
C	2.664920	-5.399248	3.180823
C	2.051696	-7.012993	1.515967
C	2.188804	-6.661209	2.851312
H	-2.944504	2.075420	-1.566930
H	-0.690399	3.256533	0.192909
H	-0.512199	5.063680	-1.311923
H	0.660078	4.301760	-2.374744
H	-0.857848	4.906871	-3.034568
H	-1.302022	1.166016	-3.045091
H	-1.065158	2.584933	-4.051776
H	0.304387	1.883889	-3.195086
H	-2.496309	4.911032	-0.352807
H	-0.393069	-0.922530	1.285375
H	1.106366	-2.784149	1.034770
H	2.332657	1.135366	-0.210338
H	4.251593	0.148423	-1.404287
H	3.386313	-3.512286	2.461563
H	2.256918	-6.374245	-0.528386
H	2.784663	-5.118161	4.218678
H	1.686998	-7.995242	1.246745
H	1.931166	-7.366193	3.630021

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	1.720662
Cl2	C15	1.722854
F3	C23	1.336954
O4	C16	1.414278
O4	C14	1.346901
O5	C14	1.204503
O6	C24	1.376420
O6	C21	1.358032
N7	C18	1.150295
C8	C9	1.499448
C8	C11	1.509462
C8	C12	1.508429
C8	C10	1.516133
C9	C13	1.467442
C9	H30	1.084119
C9	C10	1.519275
C10	C14	1.469414
C10	H31	1.083558
C11	H32	1.088897
C11	H34	1.091375
C11	H33	1.091044
C12	H36	1.091489
C12	H37	1.091387
C12	H35	1.087300
C13	H38	1.083376
C13	C15	1.326539
C16	C18	1.465222
C16	H39	1.095713
C16	C17	1.513379
C17	C20	1.386620
C17	C19	1.389062
C19	C21	1.385403
C19	H40	1.083610
C20	H41	1.081093
C20	C22	1.387852
C21	C23	1.390459
C22	C23	1.376161
C22	H42	1.081934
C24	C26	1.386092
C24	C25	1.388637
C25	H43	1.082612
C25	C27	1.387696
C26	C28	1.387585
C26	H44	1.082153
C27	H45	1.081892
C27	C29	1.388456
C28	C29	1.387695
C28	H46	1.081803
C29	H47	1.081558

Solvation input


CPCM Dielectric	-0.03885432Eh
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	-2149.92409714	Eh
Nuclear Repulsion	2830.86056980	Eh
Electronic Energy	-4980.78466694	Eh
One Electron Energy	-8574.61927542	Eh
Two Electron Energy	3593.83460848	Eh
Potential Energy	-4293.37666926	Eh
Kinetic Energy	2143.45257211	Eh
Virial Ratio	2.00301921
Dispersion correction	-0.023302371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.72048	-19.40440	0.31608
y	-11.92276	12.66533	0.74257
z	-3.39701	2.52381	-0.87320
μ [Debye]			3.02228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92409714	Eh
Final Single Point Energy	-2149.94739951
CPCM Dielectric	-0.03885432	Eh
Nuclear Repulsion	2830.8605698	Eh
Dispersion correction	-0.023302371	Eh

Report data

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