Cyfluthrin_CONF353_water

Title:	Cyfluthrin_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455268
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_CONF353_water
Cl	-3.208737	4.162650	0.873540
Cl	-5.152149	4.119740	-1.257959
F	4.871548	-3.489874	-0.032142
O	0.693575	1.256864	0.029668
O	1.047802	0.832065	-2.127147
O	2.282241	-3.557728	0.422334
N	3.116971	3.318362	-1.160888
C	-2.086428	-0.011812	-0.419778
C	-2.164653	1.484777	-0.403481
C	-1.181885	0.792485	-1.337391
C	-3.154269	-0.816121	-1.122550
C	-1.572447	-0.705430	0.817022
C	-3.293635	2.213695	-0.991708
C	0.275199	0.947406	-1.208040
C	-3.805105	3.342816	-0.518323
C	2.086764	1.369460	0.248478
C	2.843161	0.062428	0.102983
C	2.650612	2.442919	-0.578709
C	2.172274	-1.134630	0.325221
C	4.204649	0.057718	-0.160511
C	2.857675	-2.336545	0.273802
C	4.897667	-1.144577	-0.206806
C	4.222158	-2.321556	0.011610
C	1.087309	-3.677744	1.098573
C	0.057136	-4.350720	0.461675
C	0.940790	-3.197196	2.392541
C	-1.139403	-4.552403	1.137443
C	-0.265092	-3.392529	3.049622
C	-1.306657	-4.070394	2.427979
H	-1.718611	1.945635	0.469718
H	-1.473830	0.756292	-2.380753
H	-2.783058	-1.821221	-1.330786
H	-4.036641	-0.914248	-0.487464
H	-3.467187	-0.382640	-2.071447
H	-1.074979	-1.640461	0.554144
H	-0.888689	-0.100942	1.408502
H	-2.418548	-0.956737	1.459586
H	-3.755107	1.805395	-1.883170
H	2.167945	1.711756	1.283611
H	1.112540	-1.143599	0.538807
H	4.747772	0.978974	-0.326985
H	5.960397	-1.160801	-0.409618
H	0.191477	-4.719042	-0.547713
H	1.754007	-2.678616	2.885238
H	-1.944870	-5.081351	0.644937
H	-0.385703	-3.017493	4.057347
H	-2.242857	-4.222574	2.948427

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	1.721936
Cl2	C15	1.721976
F3	C23	1.337381
O4	C16	1.414755
O4	C14	1.342656
O5	C14	1.206224
O6	C21	1.358114
O6	C24	1.378247
N7	C18	1.150141
C8	C9	1.498721
C8	C10	1.518916
C8	C12	1.508296
C8	C11	1.510326
C9	H30	1.083430
C9	C13	1.466947
C9	C10	1.522264
C10	H31	1.084042
C10	C14	1.470995
C11	H34	1.089141
C11	H32	1.091506
C11	H33	1.091578
C12	H37	1.091756
C12	H35	1.091266
C12	H36	1.087557
C13	C15	1.326879
C13	H38	1.083683
C16	H39	1.093278
C16	C17	1.517115
C16	C18	1.467814
C17	C20	1.386759
C17	C19	1.390118
C19	H40	1.081081
C19	C21	1.384564
C20	H41	1.082316
C20	C22	1.388499
C21	C23	1.389526
C22	H42	1.082031
C22	C23	1.374517
C24	C26	1.388073
C24	C25	1.385566
C25	H43	1.082854
C25	C27	1.388900
C26	C28	1.387106
C26	H44	1.083050
C27	C29	1.387728
C27	H45	1.082185
C28	C29	1.389532
C28	H46	1.081993
C29	H47	1.081894

Solvation input


CPCM Dielectric	-0.04383768Eh
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	-2149.92173539	Eh
Nuclear Repulsion	3009.89270974	Eh
Electronic Energy	-5159.81444513	Eh
One Electron Energy	-8932.29744539	Eh
Two Electron Energy	3772.48300026	Eh
Potential Energy	-4293.37149533	Eh
Kinetic Energy	2143.44975994	Eh
Virial Ratio	2.00301942
Dispersion correction	-0.027931047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64743	0.81319	-1.83424
y	-27.29283	25.65044	-1.64238
z	6.46328	-4.35114	2.11214
μ [Debye]			8.24539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92173539	Eh
Final Single Point Energy	-2149.94966644
CPCM Dielectric	-0.04383768	Eh
Nuclear Repulsion	3009.89270974	Eh
Dispersion correction	-0.027931047	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License