Cyphenothrin_RS_CONF1_water

Title:	Cyphenothrin_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413328
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF1_water
O	-2.456916	2.521697	-2.178174
O	-1.739047	-1.716711	1.055274
O	-0.827834	0.318705	1.118782
O	3.689136	-0.601338	-0.765605
N	-0.867904	-4.802825	1.798398
C	-3.390023	1.249034	-0.265191
C	-3.742399	1.382643	1.173068
C	-3.173399	0.062277	0.668784
C	-2.220557	1.921320	-0.906096
C	-1.593976	1.380012	-2.112494
C	-2.965719	2.273496	2.110132
C	-5.214368	1.330908	1.509456
C	-1.804827	-0.373773	0.970644
C	-0.137638	1.650384	-2.368019
C	-2.120217	0.128346	-2.760864
C	-0.447932	-2.274485	1.288511
C	0.470365	-2.121134	0.098323
C	-0.698566	-3.688204	1.571118
C	1.671812	-1.446975	0.253783
C	0.089004	-2.615792	-1.143027
C	2.481498	-1.238887	-0.854358
C	0.916893	-2.415350	-2.236390
C	2.107664	-1.716948	-2.101987
C	3.841327	0.499848	0.040876
C	5.088981	0.674017	0.623046
C	2.833623	1.437271	0.230558
C	5.328817	1.797095	1.401412
C	3.085464	2.549145	1.021742
C	4.328252	2.735729	1.611143
H	-4.227569	1.098966	-0.938395
H	-3.884948	-0.747841	0.567769
H	-1.596283	2.529479	-0.255983
H	-1.921608	2.411915	1.847535
H	-3.429013	3.260757	2.129876
H	-3.001403	1.875813	3.124696
H	-5.369263	0.988889	2.533936
H	-5.761233	0.660920	0.845457
H	-5.657376	2.324263	1.418689
H	0.457952	0.795977	-2.042635
H	0.215900	2.531937	-1.832971
H	0.053331	1.794023	-3.433127
H	-1.635967	-0.748035	-2.329043
H	-1.896599	0.130549	-3.829101
H	-3.196194	0.010163	-2.644240
H	0.010719	-1.840188	2.182436
H	1.959684	-1.077764	1.230458
H	-0.846134	-3.149377	-1.261680
H	0.627522	-2.792960	-3.207631
H	2.745830	-1.546365	-2.959441
H	5.866933	-0.061210	0.462506
H	1.861871	1.315824	-0.229828
H	6.303610	1.931483	1.851263
H	2.299021	3.277083	1.170772
H	4.515877	3.606067	2.225352

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.426359
O1	C10	1.432628
O2	C16	1.425654
O2	C13	1.347209
O3	C13	1.206642
O4	C24	1.373384
O4	C21	1.368479
N5	C18	1.150092
C6	C7	1.486812
C6	C9	1.493445
C6	H30	1.084992
C6	C8	1.525656
C7	C12	1.510803
C7	C11	1.508290
C7	C8	1.523624
C8	C13	1.467736
C8	H31	1.082958
C9	H32	1.087300
C9	C10	1.463221
C10	C15	1.504653
C10	C14	1.503102
C11	H35	1.090305
C11	H33	1.085488
C11	H34	1.090741
C12	H36	1.091114
C12	H38	1.091443
C12	H37	1.090339
C14	H39	1.091152
C14	H41	1.091584
C14	H40	1.090138
C15	H43	1.091394
C15	H44	1.088712
C15	H42	1.090418
C16	H45	1.094567
C16	C17	1.511070
C16	C18	1.463313
C17	C19	1.386410
C17	C20	1.389630
C19	H46	1.083089
C19	C21	1.388117
C20	C22	1.386009
C20	H47	1.083178
C21	C23	1.387398
C22	C23	1.386999
C22	H48	1.081496
C23	H49	1.082396
C24	C25	1.387767
C24	C26	1.389319
C25	C27	1.387328
C25	H50	1.082378
C26	C28	1.387681
C26	H51	1.082131
C27	H52	1.081965
C27	C29	1.387858
C28	H53	1.081941
C28	C29	1.388067
C29	H54	1.081640

Solvation input


CPCM Dielectric	-0.04150175Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1285.31726934	Eh
Nuclear Repulsion	2805.98504146	Eh
Electronic Energy	-4091.30231081	Eh
One Electron Energy	-7325.56825296	Eh
Two Electron Energy	3234.26594215	Eh
Potential Energy	-2564.99808084	Eh
Kinetic Energy	1279.68081150	Eh
Virial Ratio	2.00440458
Dispersion correction	-0.032387551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03517	14.64803	-0.38714
y	17.53264	-16.63380	0.89884
z	-3.60863	3.76982	0.16119
μ [Debye]			2.52109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31726934	Eh
Final Single Point Energy	-1285.3496569
CPCM Dielectric	-0.04150175	Eh
Nuclear Repulsion	2805.98504146	Eh
Dispersion correction	-0.032387551	Eh

Report data

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