Cyfluthrin_CONF56_water

Title:	Cyfluthrin_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455300
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_CONF56_water
Cl	-3.348629	4.930660	1.728660
Cl	-4.963460	5.474581	-0.599116
F	2.987736	-2.944811	2.600582
O	0.814913	1.117289	-1.660818
O	0.760261	2.147195	0.322810
O	0.867192	-3.236885	0.919528
N	3.046198	-0.110117	-3.748059
C	-2.257054	1.073129	-0.112301
C	-2.168081	2.570573	0.018342
C	-1.257716	1.852067	-0.945934
C	-3.405214	0.447656	-0.863760
C	-1.793033	0.243642	1.058887
C	-3.208546	3.454056	-0.523470
C	0.183734	1.755649	-0.659643
C	-3.762664	4.472038	0.122214
C	2.189883	0.822264	-1.461196
C	2.412633	-0.200075	-0.371903
C	2.652277	0.302642	-2.749149
C	1.565786	-1.297495	-0.267822
C	3.460053	-0.038305	0.521036
C	1.755252	-2.215010	0.747477
C	3.672527	-0.971469	1.525514
C	2.815343	-2.044078	1.630155
C	1.258052	-4.526168	0.655069
C	0.424946	-5.524042	1.145061
C	2.389316	-4.842555	-0.083646
C	0.729875	-6.851179	0.889407
C	2.682506	-6.179367	-0.326113
C	1.860522	-7.187310	0.154888
H	-1.693034	2.910625	0.931667
H	-1.502757	1.917559	-2.000507
H	-3.138638	-0.562346	-1.178741
H	-4.284928	0.373094	-0.222189
H	-3.685557	1.004844	-1.756610
H	-1.002786	0.718109	1.637726
H	-2.631300	0.070000	1.735612
H	-1.431971	-0.731345	0.725144
H	-3.554873	3.269374	-1.533564
H	2.764847	1.729640	-1.248790
H	0.742380	-1.443539	-0.956621
H	4.112146	0.821766	0.445199
H	4.483430	-0.854408	2.231922
H	-0.454179	-5.259920	1.718932
H	3.037649	-4.072379	-0.481912
H	0.079487	-7.626755	1.271813
H	3.564014	-6.426765	-0.902779
H	2.096062	-8.224647	-0.040488

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	1.721170
Cl2	C15	1.722591
F3	C23	1.335203
O4	C16	1.420363
O4	C14	1.344709
O5	C14	1.204535
O6	C21	1.364727
O6	C24	1.372939
N7	C18	1.150376
C8	C9	1.505763
C8	C10	1.516695
C8	C12	1.508325
C8	C11	1.508038
C9	C13	1.468560
C9	H30	1.084190
C9	C10	1.508258
C10	H31	1.084647
C10	C14	1.472765
C11	H34	1.089143
C11	H32	1.091045
C11	H33	1.091361
C12	H35	1.088423
C12	H36	1.091238
C12	H37	1.091948
C13	C15	1.326741
C13	H38	1.083670
C16	C17	1.510415
C16	C18	1.463775
C16	H39	1.095003
C17	C19	1.390077
C17	C20	1.385857
C19	H40	1.083407
C19	C21	1.381508
C20	C22	1.387414
C20	H41	1.081988
C21	C23	1.390011
C22	H42	1.081794
C22	C23	1.377027
C24	C26	1.387645
C24	C25	1.389212
C25	H43	1.082566
C25	C27	1.385508
C26	C28	1.389898
C26	H44	1.082646
C27	H45	1.082015
C27	C29	1.389556
C28	C29	1.386711
C28	H46	1.082038
C29	H47	1.081535

Solvation input


CPCM Dielectric	-0.03953326Eh
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	-2149.92501748	Eh
Nuclear Repulsion	2902.01698683	Eh
Electronic Energy	-5051.94200431	Eh
One Electron Energy	-8717.18001061	Eh
Two Electron Energy	3665.23800630	Eh
Potential Energy	-4293.38184398	Eh
Kinetic Energy	2143.45682650	Eh
Virial Ratio	2.00301764
Dispersion correction	-0.024986695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46903	-6.67604	-0.20701
y	-31.94652	31.43876	-0.50776
z	-4.57791	4.63073	0.05281
μ [Debye]			1.40020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92501748	Eh
Final Single Point Energy	-2149.95000417
CPCM Dielectric	-0.03953326	Eh
Nuclear Repulsion	2902.01698683	Eh
Dispersion correction	-0.024986695	Eh

Report data

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