Cyfluthrin_beta_CONF19_water

Title:	Cyfluthrin_beta_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455636
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_beta_CONF19_water
Cl	-3.433276	0.136683	1.961481
Cl	-4.863406	-0.985901	-0.276838
F	4.510796	-2.891613	-1.137894
O	0.980340	2.113173	0.228419
O	1.410564	2.332260	-1.948877
O	2.034054	-2.852454	-0.283868
N	2.631959	2.252587	3.074998
C	-1.827677	3.171026	-0.637451
C	-1.826861	1.733371	-0.198802
C	-0.849685	2.192529	-1.260045
C	-1.362294	4.210973	0.350334
C	-2.924056	3.668148	-1.547842
C	-2.898149	0.806505	-0.591811
C	0.608851	2.227443	-1.053587
C	-3.625240	0.087298	0.253016
C	2.372228	2.015431	0.485413
C	2.952854	0.693015	0.038262
C	2.498106	2.149841	1.937229
C	2.175579	-0.458722	0.118970
C	4.254724	0.639880	-0.426138
C	2.702920	-1.672303	-0.287248
C	4.794295	-0.579306	-0.818033
C	4.017175	-1.710814	-0.748429
C	0.718960	-2.861717	0.141983
C	-0.289812	-2.822186	-0.805972
C	0.436973	-2.943215	1.496480
C	-1.611645	-2.877364	-0.384537
C	-0.888308	-2.990943	1.904878
C	-1.912954	-2.960141	0.968016
H	-1.408294	1.564449	0.786352
H	-1.090736	1.917486	-2.281046
H	-0.898825	5.053505	-0.165423
H	-2.221581	4.595843	0.901609
H	-0.654238	3.829339	1.082176
H	-3.201373	2.944300	-2.312695
H	-3.818483	3.905635	-0.969392
H	-2.606765	4.579382	-2.056723
H	-3.119044	0.699450	-1.647175
H	2.924401	2.843895	0.029777
H	1.158583	-0.407791	0.486262
H	4.852769	1.539153	-0.491711
H	5.809330	-0.644538	-1.186977
H	-0.045382	-2.755367	-1.858552
H	1.241445	-2.969488	2.220815
H	-2.406099	-2.853155	-1.118787
H	-1.118520	-3.054740	2.960098
H	-2.943813	-3.002505	1.292434

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	1.719925
Cl2	C15	1.722079
F3	C23	1.337771
O4	C16	1.418785
O4	C14	1.339627
O5	C14	1.206348
O6	C21	1.356521
O6	C24	1.382356
N7	C18	1.150214
C8	C9	1.503085
C8	C11	1.507909
C8	C10	1.517085
C8	C12	1.509301
C9	H30	1.083633
C9	C10	1.513914
C9	C13	1.470100
C10	H31	1.084526
C10	C14	1.473489
C11	H34	1.087465
C11	H32	1.091178
C11	H33	1.091056
C12	H36	1.091331
C12	H37	1.090862
C12	H35	1.088972
C13	C15	1.326519
C13	H38	1.083535
C16	C17	1.511904
C16	C18	1.463448
C16	H39	1.094921
C17	C19	1.391822
C17	C20	1.383241
C19	H40	1.082487
C19	C21	1.384153
C20	H41	1.081966
C20	C22	1.389652
C21	C23	1.393355
C22	C23	1.374435
C22	H42	1.081975
C24	C26	1.385937
C24	C25	1.384847
C25	H43	1.082652
C25	C27	1.388486
C26	H44	1.082833
C26	C28	1.387601
C27	H45	1.082066
C27	C29	1.388178
C28	C29	1.388726
C28	H46	1.081923
C29	H47	1.081532

Solvation input


CPCM Dielectric	-0.03914245Eh
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	-2149.92296611	Eh
Nuclear Repulsion	3109.49496045	Eh
Electronic Energy	-5259.41792656	Eh
One Electron Energy	-9131.99002645	Eh
Two Electron Energy	3872.57209989	Eh
Potential Energy	-4293.38585650	Eh
Kinetic Energy	2143.46289039	Eh
Virial Ratio	2.00301385
Dispersion correction	-0.029157205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30222	0.11720	-1.18502
y	20.21605	-18.92475	1.29130
z	-6.26135	5.16579	-1.09556
μ [Debye]			5.25358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92296611	Eh
Final Single Point Energy	-2149.95212331
CPCM Dielectric	-0.03914245	Eh
Nuclear Repulsion	3109.49496045	Eh
Dispersion correction	-0.029157205	Eh

Report data

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