Cyfluthrin_CONF186_water

Title:	Cyfluthrin_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455224
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_CONF186_water
Cl	-3.465112	5.164348	0.940554
Cl	-5.157849	4.885648	-1.378460
F	4.010594	-3.108409	2.096844
O	0.759193	0.979595	-1.375261
O	0.579108	2.002392	0.604621
O	2.685714	-3.755301	-0.191624
N	3.130838	0.691725	-3.653224
C	-2.362148	0.870429	0.400532
C	-2.339329	2.341627	0.106980
C	-1.390000	1.415405	-0.629890
C	-3.477606	0.010271	-0.142135
C	-1.878527	0.419726	1.756688
C	-3.398597	2.998690	-0.667553
C	0.052955	1.516235	-0.364895
C	-3.926534	4.185495	-0.397981
C	2.176992	0.991287	-1.238479
C	2.672349	-0.110566	-0.336564
C	2.694072	0.821082	-2.597387
C	2.409246	-1.438843	-0.658605
C	3.371628	0.200485	0.819274
C	2.865724	-2.449272	0.163903
C	3.828377	-0.809842	1.653752
C	3.573561	-2.119317	1.314710
C	1.850989	-4.548135	0.558758
C	1.965117	-5.917038	0.351452
C	0.917891	-4.039519	1.451163
C	1.136584	-6.781890	1.048192
C	0.098797	-4.921917	2.145150
C	0.201346	-6.291192	1.951131
H	-1.875681	2.945892	0.878448
H	-1.643300	1.185137	-1.658245
H	-3.759384	0.266835	-1.162289
H	-3.175431	-1.038004	-0.140310
H	-4.365549	0.100082	0.485815
H	-1.407991	-0.563162	1.694427
H	-1.171328	1.107308	2.214523
H	-2.731517	0.334067	2.431509
H	-3.778605	2.482422	-1.540920
H	2.531507	1.961864	-0.878028
H	1.863915	-1.702319	-1.557505
H	3.571352	1.232643	1.074110
H	4.379618	-0.581456	2.556186
H	2.696313	-6.298105	-0.350006
H	0.808936	-2.973721	1.608152
H	1.227230	-7.847647	0.884488
H	-0.628868	-4.525119	2.840624
H	-0.441690	-6.970076	2.494734

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	1.721261
Cl2	C15	1.722698
F3	C23	1.334554
O4	C16	1.424430
O4	C14	1.344468
O5	C14	1.205465
O6	C21	1.365472
O6	C24	1.374200
N7	C18	1.149908
C8	C9	1.500372
C8	C10	1.517841
C8	C12	1.508702
C8	C11	1.509505
C9	H30	1.084098
C9	C13	1.467543
C9	C10	1.517264
C10	H31	1.083835
C10	C14	1.470547
C11	H33	1.090960
C11	H32	1.089008
C11	H34	1.091252
C12	H37	1.091015
C12	H35	1.091490
C12	H36	1.087434
C13	C15	1.326609
C13	H38	1.083378
C16	H39	1.094361
C16	C18	1.463889
C16	C17	1.507617
C17	C19	1.391853
C17	C20	1.386256
C19	H40	1.083894
C19	C21	1.380528
C20	H41	1.081749
C20	C22	1.387708
C21	C23	1.390777
C22	H42	1.081857
C22	C23	1.376447
C24	C25	1.389207
C24	C26	1.387714
C25	H43	1.082545
C25	C27	1.385598
C26	H44	1.082794
C26	C28	1.389662
C27	H45	1.082060
C27	C29	1.389516
C28	C29	1.386749
C28	H46	1.081956
C29	H47	1.081611

Solvation input


CPCM Dielectric	-0.03840154Eh
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	-2149.92618669	Eh
Nuclear Repulsion	2887.80414929	Eh
Electronic Energy	-5037.73033599	Eh
One Electron Energy	-8688.44945009	Eh
Two Electron Energy	3650.71911410	Eh
Potential Energy	-4293.37749820	Eh
Kinetic Energy	2143.45131151	Eh
Virial Ratio	2.00302077
Dispersion correction	-0.023872544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41856	-1.57906	-1.16050
y	-29.88296	29.22945	-0.65351
z	8.21645	-6.98217	1.23428
μ [Debye]			4.61551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92618669	Eh
Final Single Point Energy	-2149.95005924
CPCM Dielectric	-0.03840154	Eh
Nuclear Repulsion	2887.80414929	Eh
Dispersion correction	-0.023872544	Eh

Report data

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