Cyfluthrin_CONF278_water

Title:	Cyfluthrin_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455249
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_CONF278_water
Cl	-2.333439	3.974214	-2.024743
Cl	-5.098212	4.442365	-1.338170
F	4.591006	-2.142966	2.393370
O	0.277513	0.642037	-1.242224
O	0.810794	2.282887	0.178198
O	2.209538	-3.079674	1.788925
N	1.722175	-0.956302	-3.736888
C	-1.966111	1.351075	1.424291
C	-2.078477	2.680688	0.761215
C	-1.462184	1.536665	-0.003928
C	-3.200799	0.495093	1.557992
C	-0.990601	1.180774	2.561044
C	-3.383944	3.221990	0.324002
C	-0.025407	1.564870	-0.311033
C	-3.578588	3.799701	-0.852049
C	1.653556	0.496915	-1.565075
C	2.437466	-0.195191	-0.475323
C	1.672501	-0.312418	-2.785347
C	1.913107	-1.334330	0.127628
C	3.674627	0.299480	-0.096804
C	2.643923	-1.990746	1.102914
C	4.410832	-0.355382	0.880684
C	3.893205	-1.491213	1.458467
C	1.362116	-3.986226	1.193067
C	0.299965	-4.445694	1.955715
C	1.591278	-4.475278	-0.086172
C	-0.543756	-5.414507	1.430450
C	0.731336	-5.433994	-0.602428
C	-0.336211	-5.907227	0.149468
H	-1.373233	3.433779	1.103839
H	-2.076076	1.066412	-0.763500
H	-3.876523	0.595381	0.708626
H	-2.926561	-0.557376	1.640828
H	-3.753715	0.763873	2.459609
H	-0.589792	0.166204	2.580514
H	-0.154949	1.875407	2.516854
H	-1.503054	1.350024	3.509046
H	-4.222403	3.166235	1.008987
H	2.111311	1.462109	-1.804431
H	0.939491	-1.710884	-0.162095
H	4.072380	1.192435	-0.560481
H	5.380102	0.013185	1.189359
H	0.140859	-4.055587	2.953027
H	2.428330	-4.122254	-0.675625
H	-1.369935	-5.778716	2.026829
H	0.905377	-5.817008	-1.599319
H	-0.998491	-6.658234	-0.259710

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	1.719320
Cl2	C15	1.720055
F3	C23	1.336320
O4	C16	1.420840
O4	C14	1.345547
O5	C14	1.205872
O6	C21	1.358332
O6	C24	1.376593
N7	C18	1.149993
C8	C9	1.490022
C8	C10	1.525843
C8	C11	1.508322
C8	C12	1.507591
C9	C13	1.479327
C9	H30	1.087155
C9	C10	1.507995
C10	C14	1.469502
C10	H31	1.083952
C11	H34	1.091271
C11	H33	1.090761
C11	H32	1.089992
C12	H37	1.090854
C12	H35	1.091045
C12	H36	1.087558
C13	H38	1.084125
C13	C15	1.324663
C16	C18	1.464392
C16	H39	1.094728
C16	C17	1.510326
C17	C19	1.391452
C17	C20	1.385115
C19	C21	1.384253
C19	H40	1.083356
C20	H41	1.081930
C20	C22	1.387921
C21	C23	1.391638
C22	H42	1.081946
C22	C23	1.375457
C24	C25	1.385968
C24	C26	1.388575
C25	H43	1.082649
C25	C27	1.387936
C26	H44	1.082930
C26	C28	1.387500
C27	C29	1.388079
C27	H45	1.082076
C28	H46	1.082027
C28	C29	1.388868
C29	H47	1.081690

Solvation input


CPCM Dielectric	-0.03709832Eh
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	-2149.92288259	Eh
Nuclear Repulsion	2965.18496126	Eh
Electronic Energy	-5115.10784385	Eh
One Electron Energy	-8843.77061316	Eh
Two Electron Energy	3728.66276931	Eh
Potential Energy	-4293.38958668	Eh
Kinetic Energy	2143.46670409	Eh
Virial Ratio	2.00301203
Dispersion correction	-0.025325145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61446	-0.49093	-1.10539
y	-22.19339	22.22458	0.03119
z	17.19663	-15.80628	1.39035
μ [Debye]			4.51549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92288259	Eh
Final Single Point Energy	-2149.94820773
CPCM Dielectric	-0.03709832	Eh
Nuclear Repulsion	2965.18496126	Eh
Dispersion correction	-0.025325145	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License