Cyphenothrin_RR_CONF230_water

Title:	Cyphenothrin_RR_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458869
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF230_water
O	-1.085222	1.667019	1.329039
O	-0.601637	2.418906	-0.719278
O	-0.074641	-2.920805	-0.407737
N	-3.698929	0.483214	2.950027
C	2.303505	1.845789	0.475321
C	2.078220	3.310735	0.245689
C	1.048650	2.516213	1.019233
C	2.210558	0.915267	-0.709395
C	3.301055	1.382396	1.508053
C	2.842752	4.359121	0.948460
C	-0.261173	2.228064	0.421896
C	3.318327	5.490170	0.416717
C	3.162675	5.899060	-1.015905
C	4.069306	6.474596	1.262300
C	-2.329754	1.191734	0.839232
C	-2.179136	0.005132	-0.087268
C	-3.084338	0.802646	2.031797
C	-1.226991	-0.968294	0.186181
C	-3.002779	-0.105373	-1.197215
C	-1.085961	-2.041068	-0.680197
C	-2.862773	-1.197037	-2.042787
C	-1.901966	-2.165384	-1.799095
C	-0.248644	-4.262839	-0.648163
C	0.814476	-4.947857	-1.216974
C	-1.411823	-4.928282	-0.281882
C	0.712810	-6.317861	-1.415861
C	-1.503213	-6.295834	-0.497322
C	-0.445666	-6.996006	-1.063337
H	1.777094	3.549779	-0.768405
H	1.036006	2.643194	2.096223
H	1.571659	1.293385	-1.504931
H	3.204771	0.770361	-1.135813
H	1.836024	-0.066604	-0.411239
H	3.319831	2.010965	2.397022
H	3.067269	0.366071	1.829840
H	4.307502	1.370499	1.085302
H	3.021106	4.188735	2.006142
H	2.678856	5.151561	-1.640854
H	2.580516	6.821343	-1.090219
H	4.137820	6.117736	-1.457730
H	5.076866	6.637939	0.871447
H	3.576486	7.450324	1.258263
H	4.157926	6.146372	2.297635
H	-2.892951	1.987727	0.341029
H	-0.583325	-0.898502	1.054925
H	-3.740825	0.657895	-1.407378
H	-3.495040	-1.286351	-2.915803
H	-1.787420	-2.997636	-2.481455
H	1.714625	-4.414842	-1.495636
H	-2.236858	-4.393907	0.172162
H	1.543432	-6.853081	-1.856792
H	-2.408078	-6.816174	-0.212004
H	-0.523747	-8.062690	-1.224983

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	1.347864
O1	C15	1.419390
O2	C11	1.206074
O3	C20	1.367823
O3	C23	1.374459
N4	C17	1.150176
C5	C6	1.499850
C5	C9	1.508766
C5	C7	1.523145
C5	C8	1.509325
C6	H29	1.084530
C6	C10	1.475639
C6	C7	1.513159
C7	H30	1.084524
C7	C11	1.468154
C8	H33	1.092357
C8	H32	1.091462
C8	H31	1.088137
C9	H34	1.088907
C9	H36	1.091694
C9	H35	1.091384
C10	H37	1.086063
C10	C12	1.337234
C12	C13	1.497940
C12	C14	1.499358
C13	H40	1.092674
C13	H38	1.087840
C13	H39	1.093178
C14	H41	1.092989
C14	H42	1.093130
C14	H43	1.089726
C15	C17	1.463898
C15	C16	1.512981
C15	H44	1.094989
C16	C18	1.388853
C16	C19	1.386572
C18	H45	1.083463
C18	C20	1.386126
C19	C21	1.387921
C19	H46	1.082339
C20	C22	1.390414
C21	C22	1.385724
C21	H47	1.081617
C22	H48	1.082303
C23	C24	1.386730
C23	C25	1.389231
C24	H49	1.082601
C24	C26	1.388093
C25	C27	1.387431
C25	H50	1.082772
C26	C28	1.387883
C26	H51	1.082041
C27	H52	1.082100
C27	C28	1.388891
C28	H53	1.081684

Solvation input


CPCM Dielectric	-0.03670400Eh
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	-1210.09345871	Eh
Nuclear Repulsion	2449.03678276	Eh
Electronic Energy	-3659.13024146	Eh
One Electron Energy	-6509.68691803	Eh
Two Electron Energy	2850.55667657	Eh
Potential Energy	-2414.78482833	Eh
Kinetic Energy	1204.69136963	Eh
Virial Ratio	2.00448421
Dispersion correction	-0.025588234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.78885	-27.62226	1.16660
y	19.99410	-20.15041	-0.15631
z	-3.95759	2.73454	-1.22305
μ [Debye]			4.31450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09345871	Eh
Final Single Point Energy	-1210.11904694
CPCM Dielectric	-0.036704	Eh
Nuclear Repulsion	2449.03678276	Eh
Dispersion correction	-0.025588234	Eh

Report data

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