Cyphenothrin_RR_CONF193_water

Title:	Cyphenothrin_RR_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420324
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_CONF193_water
O	-1.165572	1.745525	1.289851
O	-0.689162	2.394141	-0.795743
O	-0.101550	-2.898303	-0.144139
N	-3.790634	0.685695	2.979160
C	2.212039	1.792961	0.377945
C	2.028800	3.257528	0.108473
C	0.985938	2.518890	0.917247
C	2.077559	0.831496	-0.777745
C	3.209438	1.330507	1.411205
C	2.839106	4.295072	0.776320
C	-0.338758	2.243402	0.348396
C	3.397800	5.364143	0.199832
C	3.295239	5.708223	-1.254865
C	4.193091	6.341091	1.012693
C	-2.412327	1.246797	0.830477
C	-2.256611	0.000101	-0.013306
C	-3.170648	0.941286	2.044514
C	-1.287936	-0.937118	0.318135
C	-3.082929	-0.194892	-1.110173
C	-1.126741	-2.060292	-0.479992
C	-2.923004	-1.334236	-1.885390
C	-1.942158	-2.267373	-1.586920
C	-0.172025	-4.230086	-0.483695
C	-1.245648	-5.015085	-0.084207
C	0.891021	-4.776445	-1.184685
C	-1.248797	-6.365310	-0.401024
C	0.879966	-6.132103	-1.485917
C	-0.189220	-6.928636	-1.101474
H	1.723877	3.479422	-0.908499
H	0.992435	2.679177	1.989859
H	1.680895	-0.130955	-0.446734
H	1.439452	1.203812	-1.576572
H	3.062096	0.647186	-1.211418
H	4.208591	1.274275	0.974892
H	3.260825	1.985523	2.279493
H	2.949240	0.332301	1.767593
H	2.985016	4.167702	1.844994
H	2.725858	6.632201	-1.389579
H	4.287357	5.895958	-1.672935
H	2.823032	4.936276	-1.859629
H	3.784377	7.350862	0.921760
H	4.211894	6.079138	2.070354
H	5.225920	6.394731	0.658970
H	-2.970361	2.009177	0.277167
H	-0.643009	-0.801160	1.178034
H	-3.835588	0.540159	-1.364077
H	-3.555998	-1.490875	-2.748386
H	-1.814464	-3.135144	-2.220521
H	-2.068141	-4.581812	0.471286
H	1.720364	-4.149822	-1.487164
H	-2.083581	-6.980342	-0.091714
H	1.709872	-6.561990	-2.031083
H	-0.197160	-7.982910	-1.343398

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	1.348273
O1	C15	1.419208
O2	C11	1.206051
O3	C23	1.376194
O3	C20	1.366044
N4	C17	1.150336
C5	C6	1.500383
C5	C9	1.508739
C5	C7	1.523530
C5	C8	1.509344
C6	H29	1.084641
C6	C10	1.476182
C6	C7	1.512370
C7	H30	1.084542
C7	C11	1.467755
C8	H33	1.091492
C8	H31	1.092347
C8	H32	1.088083
C9	H35	1.088857
C9	H34	1.091713
C9	H36	1.091389
C10	H37	1.086083
C10	C12	1.336933
C12	C13	1.498350
C12	C14	1.499219
C13	H39	1.092852
C13	H40	1.088403
C13	H38	1.093653
C14	H43	1.093038
C14	H41	1.093139
C14	H42	1.089780
C15	C17	1.463651
C15	C16	1.513429
C15	H44	1.094887
C16	C18	1.388007
C16	C19	1.387062
C18	H45	1.083440
C18	C20	1.387267
C19	C21	1.387315
C19	H46	1.082249
C20	C22	1.390351
C21	C22	1.386322
C21	H47	1.081656
C22	H48	1.082027
C23	C25	1.385627
C23	C24	1.388697
C24	C26	1.386900
C24	H49	1.082956
C25	H50	1.082571
C25	C27	1.388766
C26	H51	1.082036
C26	C28	1.389485
C27	C28	1.387595
C27	H52	1.082013
C28	H53	1.081704

Solvation input


CPCM Dielectric	-0.03655650Eh
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	-1210.09320206	Eh
Nuclear Repulsion	2455.47463784	Eh
Electronic Energy	-3665.56783990	Eh
One Electron Energy	-6522.56175223	Eh
Two Electron Energy	2856.99391233	Eh
Potential Energy	-2414.78611678	Eh
Kinetic Energy	1204.69291472	Eh
Virial Ratio	2.00448271
Dispersion correction	-0.025837590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.43699	-28.14490	1.29209
y	18.78371	-19.17604	-0.39233
z	-5.48452	4.16649	-1.31803
μ [Debye]			4.79628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09320206	Eh
Final Single Point Energy	-1210.11903965
CPCM Dielectric	-0.0365565	Eh
Nuclear Repulsion	2455.47463784	Eh
Dispersion correction	-0.025837590	Eh

Report data

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