Cyphenothrin_RS_CONF24_water

Title:	Cyphenothrin_RS_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413312
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF24_water
O	-2.058561	3.337495	-1.264243
O	-1.672998	-1.715948	0.624003
O	-1.246523	0.315769	1.470891
O	3.277184	-0.552089	-1.512242
N	-1.096551	-4.449610	2.415256
C	-3.338219	1.397948	-0.404432
C	-4.215983	0.899589	0.688171
C	-3.170815	-0.034057	0.089099
C	-2.271967	2.424937	-0.187816
C	-1.008704	2.424929	-0.925807
C	-4.091612	1.412521	2.101153
C	-5.639516	0.557055	0.318458
C	-1.948641	-0.407713	0.808165
C	0.204294	3.049311	-0.293048
C	-0.710329	1.369672	-1.955602
C	-0.467654	-2.231099	1.186686
C	0.566127	-2.433759	0.106982
C	-0.828690	-3.478315	1.860640
C	1.448457	-1.388596	-0.149679
C	0.607927	-3.598258	-0.646731
C	2.389830	-1.526361	-1.160814
C	1.551933	-3.718625	-1.656987
C	2.444968	-2.693869	-1.914739
C	3.566736	0.495975	-0.670265
C	3.955518	0.291414	0.647693
C	3.528232	1.771309	-1.212001
C	4.289243	1.387262	1.429993
C	3.882665	2.857178	-0.422656
C	4.254383	2.671477	0.901078
H	-3.795095	1.447845	-1.387553
H	-3.558654	-0.808217	-0.561481
H	-2.269376	2.905189	0.788939
H	-4.723468	2.294079	2.221472
H	-4.445535	0.658374	2.805651
H	-3.084434	1.691493	2.397132
H	-5.717605	0.187262	-0.704234
H	-6.275120	1.440278	0.403610
H	-6.041638	-0.208173	0.984362
H	0.830066	3.535281	-1.043596
H	0.808836	2.282479	0.193503
H	-0.066260	3.790530	0.459381
H	-0.103292	1.787466	-2.761268
H	-1.609097	0.942658	-2.398257
H	-0.135757	0.557188	-1.507875
H	-0.076197	-1.559609	1.955459
H	1.390277	-0.484050	0.442397
H	-0.078627	-4.412505	-0.452936
H	1.597587	-4.624457	-2.246077
H	3.184147	-2.792396	-2.699470
H	4.001091	-0.707445	1.062893
H	3.226367	1.912942	-2.241995
H	4.587568	1.231515	2.458356
H	3.855076	3.852658	-0.845747
H	4.522126	3.520103	1.516093

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	C10	1.431613
O1	C9	1.427235
O2	C13	1.349583
O2	C16	1.426481
O3	C13	1.206483
O4	C24	1.375210
O4	C21	1.363857
N5	C18	1.150114
C6	C7	1.487485
C6	C9	1.496169
C6	H30	1.085243
C6	C8	1.523888
C7	C11	1.508339
C7	C8	1.524125
C7	C12	1.510120
C8	C13	1.466419
C8	H31	1.083050
C9	H32	1.088439
C9	C10	1.463033
C10	C15	1.504351
C10	C14	1.503862
C11	H35	1.086203
C11	H33	1.091267
C11	H34	1.091016
C12	H36	1.090295
C12	H38	1.091194
C12	H37	1.091479
C14	H40	1.090979
C14	H39	1.091366
C14	H41	1.090300
C15	H42	1.091853
C15	H43	1.089068
C15	H44	1.091202
C16	C18	1.462911
C16	H45	1.093229
C16	C17	1.508488
C17	C20	1.387764
C17	C19	1.391671
C19	H46	1.082655
C19	C21	1.388365
C20	H47	1.082548
C20	C22	1.387895
C21	C23	1.390870
C22	C23	1.383500
C22	H48	1.081500
C23	H49	1.082541
C24	C26	1.386159
C24	C25	1.389248
C25	H50	1.082676
C25	C27	1.387173
C26	C28	1.388452
C26	H51	1.082622
C27	H52	1.082028
C27	C29	1.389307
C28	H53	1.082011
C28	C29	1.387419
C29	H54	1.081710

Solvation input


CPCM Dielectric	-0.03942545Eh
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	-1285.31781795	Eh
Nuclear Repulsion	2788.06696629	Eh
Electronic Energy	-4073.38478424	Eh
One Electron Energy	-7289.75338186	Eh
Two Electron Energy	3216.36859762	Eh
Potential Energy	-2564.97524049	Eh
Kinetic Energy	1279.65742254	Eh
Virial Ratio	2.00442337
Dispersion correction	-0.031829048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.34670	13.56789	0.22119
y	17.51029	-17.01922	0.49107
z	-1.33794	0.86664	-0.47129
μ [Debye]			1.81910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31781795	Eh
Final Single Point Energy	-1285.349647
CPCM Dielectric	-0.03942545	Eh
Nuclear Repulsion	2788.06696629	Eh
Dispersion correction	-0.031829048	Eh

Report data

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