Cyphenothrin_RR_CONF321_water

Title:	Cyphenothrin_RR_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413484
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_CONF321_water
O	-1.408418	2.180294	-0.064196
O	-1.305037	1.935923	-2.278026
O	-0.983016	-2.759193	1.051170
N	-3.723836	2.274976	2.268345
C	1.346828	3.402258	-0.089739
C	1.516743	1.919160	0.013524
C	0.674074	2.513356	-1.118485
C	0.563680	4.121327	0.983795
C	2.480884	4.245144	-0.626000
C	2.770171	1.217950	-0.321337
C	-0.754327	2.197512	-1.234388
C	3.298115	0.180389	0.339009
C	2.698749	-0.458419	1.554835
C	4.600531	-0.419603	-0.097613
C	-2.728462	1.657329	-0.068303
C	-2.730207	0.158286	-0.254327
C	-3.273829	2.013123	1.242906
C	-1.852396	-0.619727	0.492896
C	-3.577767	-0.430565	-1.180140
C	-1.833483	-1.987785	0.294755
C	-3.553342	-1.807666	-1.357071
C	-2.676413	-2.593372	-0.626338
C	0.227939	-3.113324	0.517248
C	0.726490	-2.589295	-0.669402
C	0.967024	-4.039690	1.245956
C	1.971420	-3.009591	-1.123528
C	2.207208	-4.444955	0.779454
C	2.717305	-3.934815	-0.408705
H	0.931258	1.469673	0.807622
H	1.151621	2.514633	-2.091915
H	-0.112498	3.476107	1.538064
H	1.262405	4.549487	1.704737
H	-0.015680	4.945507	0.563819
H	2.991668	3.789107	-1.472719
H	2.105448	5.215812	-0.954214
H	3.222183	4.424735	0.154789
H	3.310831	1.592142	-1.185596
H	1.664960	-0.172730	1.740980
H	2.734153	-1.546995	1.473768
H	3.277731	-0.199038	2.445535
H	5.021293	0.089878	-0.964177
H	5.338235	-0.381254	0.708410
H	4.478346	-1.476170	-0.350577
H	-3.352766	2.139159	-0.827470
H	-1.183658	-0.173171	1.220207
H	-4.253542	0.181843	-1.763326
H	-4.214070	-2.270452	-2.077552
H	-2.646424	-3.666268	-0.767011
H	0.169224	-1.860365	-1.243267
H	0.568172	-4.438717	2.170215
H	2.357779	-2.598673	-2.047182
H	2.776210	-5.167878	1.349707
H	3.684680	-4.255804	-0.771681

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	C15	1.419868
O1	C11	1.340702
O2	C11	1.208673
O3	C23	1.369998
O3	C20	1.374965
N4	C17	1.150043
C5	C6	1.496367
C5	C9	1.511329
C5	C7	1.516926
C5	C8	1.510912
C6	H29	1.084169
C6	C10	1.474757
C6	C7	1.531210
C7	C11	1.467488
C7	H30	1.084260
C8	H31	1.086618
C8	H33	1.091472
C8	H32	1.091465
C9	H34	1.088946
C9	H35	1.091271
C9	H36	1.091517
C10	C12	1.338400
C10	H37	1.085945
C12	C14	1.498972
C12	C13	1.498515
C13	H38	1.088571
C13	H39	1.092164
C13	H40	1.093547
C14	H42	1.093321
C14	H43	1.093277
C14	H41	1.089745
C15	C16	1.510542
C15	H44	1.094646
C15	C17	1.463996
C16	C18	1.390755
C16	C19	1.386446
C18	H45	1.084253
C18	C20	1.382462
C19	C21	1.388635
C19	H46	1.082507
C20	C22	1.387688
C21	C22	1.385752
C21	H47	1.081585
C22	H48	1.082494
C23	C24	1.389711
C23	C25	1.391192
C24	H49	1.082222
C24	C26	1.390227
C25	C27	1.385612
C25	H50	1.082848
C26	H51	1.082249
C26	C28	1.386851
C27	H52	1.082391
C27	C28	1.390023
C28	H53	1.081943

Solvation input


CPCM Dielectric	-0.03729073Eh
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	-1210.09140794	Eh
Nuclear Repulsion	2614.95890439	Eh
Electronic Energy	-3825.05031233	Eh
One Electron Energy	-6840.96933503	Eh
Two Electron Energy	3015.91902271	Eh
Potential Energy	-2414.78387605	Eh
Kinetic Energy	1204.69246812	Eh
Virial Ratio	2.00448159
Dispersion correction	-0.031291181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.90253	-28.44865	1.45388
y	6.46539	-6.87658	-0.41119
z	0.02492	-0.96566	-0.94074
μ [Debye]			4.52401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09140794	Eh
Final Single Point Energy	-1210.12269912
CPCM Dielectric	-0.03729073	Eh
Nuclear Repulsion	2614.95890439	Eh
Dispersion correction	-0.031291181	Eh

Report data

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