Cyphenothrin_RR_CONF107_water

Title:	Cyphenothrin_RR_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413552
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_CONF107_water
O	-1.172633	2.012079	-0.425711
O	0.478082	0.515956	-0.619267
O	-2.136739	-3.690060	-0.259423
N	-4.122604	2.562604	-1.792133
C	1.414781	2.104524	1.971529
C	2.319467	2.376233	0.807436
C	0.822750	2.529138	0.634380
C	1.262429	0.681272	2.449605
C	1.304444	3.115015	3.086031
C	3.167575	3.582387	0.719571
C	0.078072	1.571188	-0.192457
C	4.456633	3.625576	0.366969
C	5.288371	2.432431	0.008089
C	5.187075	4.933258	0.296269
C	-2.035910	1.131399	-1.139069
C	-2.455615	-0.046116	-0.291880
C	-3.196079	1.946923	-1.500729
C	-2.120758	-1.325690	-0.703500
C	-3.125561	0.159050	0.909488
C	-2.439472	-2.405883	0.108376
C	-3.459207	-0.931803	1.695785
C	-3.109465	-2.217390	1.306647
C	-0.892496	-3.967309	-0.772992
C	0.259031	-3.334970	-0.318330
C	-0.822991	-4.956770	-1.743435
C	1.485606	-3.699558	-0.855668
C	0.412165	-5.317451	-2.262531
C	1.570284	-4.687670	-1.827449
H	2.727852	1.480647	0.351893
H	0.434436	3.541363	0.612335
H	0.262485	0.508921	2.852650
H	1.445312	-0.058153	1.672354
H	1.976829	0.489374	3.252126
H	0.371158	2.974731	3.634088
H	2.125383	2.990122	3.794760
H	1.325404	4.143981	2.730256
H	2.680020	4.523761	0.956117
H	6.197831	2.407262	0.612994
H	4.778523	1.480781	0.142040
H	5.615521	2.491928	-1.033195
H	6.038664	4.944226	0.981416
H	5.595874	5.098548	-0.704035
H	4.545377	5.779114	0.541577
H	-1.571232	0.787468	-2.068577
H	-1.604552	-1.473764	-1.644111
H	-3.387757	1.158755	1.233065
H	-3.983300	-0.782785	2.630071
H	-3.354025	-3.067733	1.930024
H	0.213320	-2.569723	0.446657
H	-1.728236	-5.442016	-2.085657
H	2.382110	-3.205938	-0.504226
H	0.463944	-6.089947	-3.018544
H	2.530838	-4.965177	-2.240045

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	1.346497
O1	C15	1.424684
O2	C11	1.206520
O3	C20	1.369684
O3	C23	1.374322
N4	C17	1.149969
C5	C8	1.509110
C5	C6	1.499131
C5	C9	1.508437
C5	C7	1.522749
C6	H29	1.084607
C6	C10	1.477097
C6	C7	1.514427
C7	C11	1.468289
C7	H30	1.084377
C8	H33	1.091436
C8	H32	1.088262
C8	H31	1.091805
C9	H35	1.091712
C9	H36	1.088938
C9	H34	1.091361
C10	H37	1.086208
C10	C12	1.337110
C12	C13	1.498058
C12	C14	1.499525
C13	H40	1.093087
C13	H39	1.087900
C13	H38	1.092548
C14	H42	1.093181
C14	H43	1.089690
C14	H41	1.093046
C15	H44	1.094623
C15	C17	1.463513
C15	C16	1.510107
C16	C19	1.390757
C16	C18	1.385233
C18	H45	1.083118
C18	C20	1.388358
C19	H46	1.082986
C19	C21	1.385476
C20	C22	1.385739
C21	H47	1.081559
C21	C22	1.387978
C22	H48	1.082355
C23	C24	1.390174
C23	C25	1.387668
C24	H49	1.083004
C24	C26	1.387855
C25	C27	1.387502
C25	H50	1.082612
C26	H51	1.082077
C26	C28	1.388486
C27	H52	1.082121
C27	C28	1.388222
C28	H53	1.081624

Solvation input


CPCM Dielectric	-0.03575459Eh
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	-1210.09359925	Eh
Nuclear Repulsion	2492.16089036	Eh
Electronic Energy	-3702.25448961	Eh
One Electron Energy	-6595.78286223	Eh
Two Electron Energy	2893.52837262	Eh
Potential Energy	-2414.78887164	Eh
Kinetic Energy	1204.69527239	Eh
Virial Ratio	2.00448107
Dispersion correction	-0.026160129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.92172	-32.03510	1.88662
y	15.94934	-16.01444	-0.06511
z	13.97203	-12.79755	1.17448
μ [Debye]			5.65112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09359925	Eh
Final Single Point Energy	-1210.11975938
CPCM Dielectric	-0.03575459	Eh
Nuclear Repulsion	2492.16089036	Eh
Dispersion correction	-0.026160129	Eh

Report data

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