Cyphenothrin_RR_CONF195_water

Title:	Cyphenothrin_RR_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420322
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_CONF195_water
O	-1.331238	1.890744	1.123672
O	-0.707034	2.501066	-0.934556
O	-0.184004	-2.784894	-0.124809
N	-4.053776	0.842908	2.654351
C	2.089041	1.839441	0.449183
C	1.970784	3.302827	0.141968
C	0.852792	2.622777	0.884507
C	2.007853	0.850283	-0.686599
C	3.005848	1.395386	1.560309
C	2.784601	4.318110	0.856069
C	-0.436305	2.362739	0.232412
C	3.897479	4.881830	0.379704
C	4.488541	4.553498	-0.956534
C	4.651368	5.901496	1.177252
C	-2.544131	1.382723	0.590526
C	-2.331013	0.120964	-0.218024
C	-3.376608	1.089506	1.757933
C	-1.391907	-0.810268	0.203084
C	-3.079840	-0.100340	-1.363978
C	-1.180795	-1.953581	-0.552150
C	-2.870159	-1.259102	-2.097917
C	-1.917391	-2.187106	-1.707817
C	-0.263907	-4.135863	-0.365763
C	0.868548	-4.764512	-0.859707
C	-1.410927	-4.860306	-0.067959
C	0.852419	-6.139081	-1.054198
C	-1.416826	-6.231114	-0.279193
C	-0.289205	-6.875781	-0.771604
H	1.756342	3.519391	-0.900723
H	0.789037	2.806346	1.951948
H	3.013016	0.645101	-1.059569
H	1.582872	-0.099617	-0.355461
H	1.420096	1.208956	-1.529083
H	2.695069	0.424827	1.950443
H	4.026605	1.290104	1.187119
H	3.028186	2.097663	2.392555
H	2.442914	4.608536	1.845454
H	5.516555	4.200761	-0.842374
H	3.935020	3.788461	-1.498445
H	4.539213	5.444002	-1.588139
H	5.674711	5.568313	1.368255
H	4.731432	6.846242	0.633698
H	4.177673	6.103909	2.137706
H	-3.066344	2.134816	-0.009908
H	-0.807833	-0.654690	1.102301
H	-3.811205	0.628990	-1.687285
H	-3.442593	-1.435742	-2.998494
H	-1.749663	-3.071795	-2.307984
H	1.755225	-4.185123	-1.083684
H	-2.289786	-4.366528	0.327392
H	1.736848	-6.631313	-1.436578
H	-2.309670	-6.797648	-0.049882
H	-0.300689	-7.945564	-0.930668

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	1.418957
O1	C11	1.348343
O2	C11	1.205920
O3	C20	1.366490
O3	C23	1.374613
N4	C17	1.150188
C5	C6	1.499955
C5	C9	1.507422
C5	C7	1.526903
C5	C8	1.508319
C6	H29	1.086319
C6	C10	1.484263
C6	C7	1.504572
C7	H30	1.084985
C7	C11	1.467862
C8	H32	1.092049
C8	H31	1.091586
C8	H33	1.088064
C9	H36	1.089186
C9	H35	1.091925
C9	H34	1.091225
C10	H37	1.086269
C10	C12	1.335366
C12	C13	1.497561
C12	C14	1.498049
C13	H40	1.092927
C13	H38	1.092826
C13	H39	1.088731
C14	H42	1.092889
C14	H43	1.089876
C14	H41	1.093034
C15	C17	1.463500
C15	C16	1.513674
C15	H44	1.094930
C16	C18	1.387964
C16	C19	1.386697
C18	H45	1.083484
C18	C20	1.386402
C19	H46	1.082287
C19	C21	1.387574
C20	C22	1.390206
C21	H47	1.081629
C21	C22	1.386051
C22	H48	1.082131
C23	C25	1.388942
C23	C24	1.386230
C24	C26	1.388354
C24	H49	1.082614
C25	C27	1.387000
C25	H50	1.082826
C26	H51	1.081999
C26	C28	1.387765
C27	H52	1.081996
C27	C28	1.389098
C28	H53	1.081605

Solvation input


CPCM Dielectric	-0.03603262Eh
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	-1210.09207843	Eh
Nuclear Repulsion	2463.84634674	Eh
Electronic Energy	-3673.93842517	Eh
One Electron Energy	-6539.27406628	Eh
Two Electron Energy	2865.33564111	Eh
Potential Energy	-2414.79785450	Eh
Kinetic Energy	1204.70577607	Eh
Virial Ratio	2.00447105
Dispersion correction	-0.026575030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.66075	-31.16878	1.49197
y	15.32397	-15.83037	-0.50640
z	-3.26870	2.08498	-1.18372
μ [Debye]			5.00909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09207843	Eh
Final Single Point Energy	-1210.11865346
CPCM Dielectric	-0.03603262	Eh
Nuclear Repulsion	2463.84634674	Eh
Dispersion correction	-0.026575030	Eh

Report data

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