Cyphenothrin_RR_CONF689_water

Title:	Cyphenothrin_RR_CONF689_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420268
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF689_water
O	-0.844467	1.367585	-0.300944
O	-0.825428	3.159021	1.028044
O	-1.377528	-3.634608	-1.322275
N	-1.826064	0.429386	2.816470
C	1.390500	4.174608	-0.972335
C	2.041832	3.585835	0.227775
C	0.981535	2.781425	-0.506956
C	0.456438	5.346859	-0.805079
C	2.150712	4.202363	-2.276698
C	3.454884	3.126809	0.220724
C	-0.293408	2.508439	0.160105
C	3.907498	2.011381	0.799079
C	3.031067	1.036454	1.523107
C	5.358902	1.644432	0.752013
C	-2.082900	0.971225	0.266366
C	-2.552660	-0.277227	-0.437817
C	-1.920763	0.691865	1.700060
C	-1.704390	-1.375305	-0.533938
C	-3.836024	-0.323877	-0.960817
C	-2.162741	-2.528575	-1.152735
C	-4.275246	-1.483199	-1.586223
C	-3.447408	-2.588247	-1.680821
C	-0.453548	-3.982855	-0.366102
C	0.782742	-4.424565	-0.813108
C	-0.755600	-3.961766	0.989868
C	1.727208	-4.852165	0.109935
C	0.203206	-4.379817	1.901279
C	1.445372	-4.825728	1.468594
H	1.692510	3.998763	1.171689
H	1.343609	1.968980	-1.125812
H	-0.340932	5.323761	-1.549969
H	0.000069	5.397082	0.180663
H	1.013147	6.274247	-0.951350
H	2.787500	5.087410	-2.328764
H	2.785159	3.326264	-2.410041
H	1.459737	4.242772	-3.120246
H	4.168770	3.775767	-0.279384
H	2.986096	0.086135	0.984198
H	3.444482	0.810234	2.508695
H	2.011524	1.389919	1.664426
H	5.498345	0.662165	0.293460
H	5.948796	2.367531	0.189436
H	5.776882	1.575435	1.759336
H	-2.832591	1.761949	0.164898
H	-0.701204	-1.329853	-0.126601
H	-4.488640	0.535570	-0.880818
H	-5.274579	-1.528251	-1.997297
H	-3.790084	-3.494969	-2.162558
H	1.001112	-4.438370	-1.873363
H	-1.725392	-3.629113	1.338023
H	2.690693	-5.199429	-0.239214
H	-0.029674	-4.362837	2.957817
H	2.185991	-5.153531	2.185505

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	C11	1.348251
O1	C15	1.418682
O2	C11	1.208147
O3	C20	1.366972
O3	C23	1.374511
N4	C17	1.150754
C5	C7	1.524726
C5	C9	1.509985
C5	C6	1.486994
C5	C8	1.508184
C6	C7	1.520242
C6	C10	1.485756
C6	H29	1.087892
C7	H30	1.083581
C7	C11	1.464572
C8	H31	1.091418
C8	H32	1.087420
C8	H33	1.091498
C9	H34	1.091567
C9	H35	1.089887
C9	H36	1.091170
C10	C12	1.335490
C10	H37	1.086687
C12	C14	1.497812
C12	C13	1.497608
C13	H38	1.093413
C13	H39	1.092461
C13	H40	1.088291
C14	H41	1.092961
C14	H43	1.092780
C14	H42	1.089651
C15	H44	1.094339
C15	C17	1.469629
C15	C16	1.508370
C16	C19	1.386625
C16	C18	1.390891
C18	H45	1.083684
C18	C20	1.386733
C19	H46	1.082107
C19	C21	1.388552
C20	C22	1.390254
C21	C22	1.383978
C21	H47	1.081517
C22	H48	1.082424
C23	C24	1.386844
C23	C25	1.389365
C24	H49	1.082597
C24	C26	1.388116
C25	H50	1.082759
C25	C27	1.387352
C26	H51	1.082035
C26	C28	1.387835
C27	H52	1.082032
C27	C28	1.388895
C28	H53	1.081634

Solvation input


CPCM Dielectric	-0.03671314Eh
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	-1210.09300364	Eh
Nuclear Repulsion	2484.24543411	Eh
Electronic Energy	-3694.33843775	Eh
One Electron Energy	-6580.14764761	Eh
Two Electron Energy	2885.80920987	Eh
Potential Energy	-2414.78277851	Eh
Kinetic Energy	1204.68977487	Eh
Virial Ratio	2.00448516
Dispersion correction	-0.025432295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.16823	-25.59554	0.57268
y	17.96058	-18.06290	-0.10232
z	-3.57441	1.47075	-2.10365
μ [Debye]			5.54775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09300364	Eh
Final Single Point Energy	-1210.11843593
CPCM Dielectric	-0.03671314	Eh
Nuclear Repulsion	2484.24543411	Eh
Dispersion correction	-0.025432295	Eh

Report data

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