Cyphenothrin_RR_CONF1_water

Title:	Cyphenothrin_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413555
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_CONF1_water
O	-1.212246	1.912299	0.057296
O	-1.163770	1.387127	-2.111251
O	-0.971782	-3.078753	0.484306
N	-3.413222	2.382577	2.454309
C	1.535291	3.190559	-0.447664
C	1.644525	1.887376	0.275563
C	0.871668	1.956323	-1.039416
C	0.714617	4.298569	0.167102
C	2.711219	3.718419	-1.235465
C	2.894878	1.108064	0.357522
C	-0.577648	1.732814	-1.112752
C	3.192419	0.189977	1.284404
C	2.270360	-0.260369	2.376154
C	4.531434	-0.483988	1.290841
C	-2.577737	1.548470	0.122710
C	-2.789610	0.052814	0.014071
C	-3.031683	2.024290	1.430257
C	-1.777878	-0.822009	0.378490
C	-4.002193	-0.427307	-0.462463
C	-1.965159	-2.183110	0.186325
C	-4.194998	-1.794514	-0.585196
C	-3.171055	-2.680229	-0.281475
C	0.283286	-2.904424	-0.043550
C	1.311577	-3.588242	0.593426
C	0.541494	-2.134983	-1.172820
C	2.603226	-3.499212	0.097903
C	1.843782	-2.045851	-1.647404
C	2.879231	-2.723166	-1.020599
H	1.008317	1.820657	1.150329
H	1.376307	1.555739	-1.911471
H	1.375566	4.970376	0.717723
H	0.216908	4.890946	-0.602811
H	-0.039563	3.947438	0.867483
H	3.243525	2.942538	-1.783484
H	2.372697	4.457049	-1.964020
H	3.424754	4.210986	-0.572174
H	3.643753	1.313189	-0.401277
H	2.755800	-0.179855	3.351831
H	1.334055	0.291945	2.423656
H	2.023152	-1.316787	2.242128
H	5.087761	-0.226495	2.196422
H	4.426974	-1.571482	1.294878
H	5.140466	-0.204691	0.431249
H	-3.169235	2.064159	-0.641307
H	-0.836947	-0.461546	0.777833
H	-4.786938	0.262759	-0.745348
H	-5.138623	-2.174904	-0.951924
H	-3.303939	-3.746080	-0.414502
H	1.098777	-4.186912	1.470086
H	-0.247393	-1.605147	-1.689929
H	3.399685	-4.033982	0.598635
H	2.041388	-1.439801	-2.521929
H	3.890569	-2.645177	-1.396116

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	1.414643
O1	C11	1.343109
O2	C11	1.208321
O3	C23	1.372668
O3	C20	1.370316
N4	C17	1.150054
C5	C9	1.510653
C5	C6	1.494415
C5	C7	1.521152
C5	C8	1.509679
C6	C10	1.475611
C6	H29	1.083710
C6	C7	1.526837
C7	C11	1.468282
C7	H30	1.084255
C8	H33	1.087481
C8	H32	1.091508
C8	H31	1.091495
C9	H36	1.091654
C9	H34	1.088883
C9	H35	1.091313
C10	H37	1.085664
C10	C12	1.338105
C12	C13	1.498307
C12	C14	1.499077
C13	H38	1.092740
C13	H40	1.093203
C13	H39	1.088106
C14	H42	1.092507
C14	H41	1.093563
C14	H43	1.089874
C15	C17	1.463609
C15	H44	1.095229
C15	C16	1.514490
C16	C18	1.386260
C16	C19	1.388509
C18	C20	1.387299
C18	H45	1.083863
C19	H46	1.082608
C19	C21	1.386179
C20	C22	1.385695
C21	C22	1.387515
C21	H47	1.081487
C22	H48	1.082309
C23	C25	1.390669
C23	C24	1.389506
C24	H49	1.082692
C24	C26	1.386300
C25	H50	1.081883
C25	C27	1.388931
C26	C28	1.389055
C26	H51	1.082155
C27	C28	1.387009
C27	H52	1.082192
C28	H53	1.081619

Solvation input


CPCM Dielectric	-0.03747296Eh
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	-1210.09020674	Eh
Nuclear Repulsion	2653.13850226	Eh
Electronic Energy	-3863.22870899	Eh
One Electron Energy	-6917.42656844	Eh
Two Electron Energy	3054.19785944	Eh
Potential Energy	-2414.79189280	Eh
Kinetic Energy	1204.70168607	Eh
Virial Ratio	2.00447291
Dispersion correction	-0.032751601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50873	-27.19624	1.31249
y	8.41202	-8.45910	-0.04708
z	1.45212	-2.22781	-0.77569
μ [Debye]			3.87701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09020674	Eh
Final Single Point Energy	-1210.12295834
CPCM Dielectric	-0.03747296	Eh
Nuclear Repulsion	2653.13850226	Eh
Dispersion correction	-0.032751601	Eh

Report data

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