Cyphenothrin_RR_CONF583_water

Title:	Cyphenothrin_RR_CONF583_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413460
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_CONF583_water
O	-1.069382	1.596014	-0.433542
O	-1.378353	3.761797	-0.002474
O	-1.371249	-3.429226	0.233741
N	-3.211323	1.726170	2.194949
C	1.720115	2.364254	0.796060
C	1.774043	1.813139	-0.600529
C	0.837786	2.960944	-0.291222
C	1.114100	1.503594	1.878461
C	2.830374	3.252752	1.299913
C	2.925198	2.047466	-1.496574
C	-0.627729	2.842588	-0.228584
C	3.604460	1.116934	-2.175488
C	3.311840	-0.352162	-2.145877
C	4.768688	1.496968	-3.040763
C	-2.456448	1.329733	-0.280544
C	-2.651156	-0.113523	-0.665879
C	-2.861839	1.564322	1.110914
C	-1.953058	-1.093698	0.031191
C	-3.452632	-0.442287	-1.746657
C	-2.033255	-2.410842	-0.391408
C	-3.548566	-1.772321	-2.137283
C	-2.834939	-2.755863	-1.475159
C	-0.213215	-3.161969	0.929935
C	0.836462	-2.460251	0.349481
C	-0.109436	-3.664969	2.216728
C	1.994922	-2.250827	1.082711
C	1.062836	-3.462713	2.933048
C	2.114028	-2.750565	2.373733
H	1.297165	0.844835	-0.701375
H	1.148393	3.945429	-0.625058
H	0.615062	2.115212	2.632957
H	0.395820	0.775925	1.503400
H	1.903380	0.942376	2.382045
H	3.661970	2.650566	1.670922
H	3.218348	3.921172	0.532878
H	2.476600	3.871424	2.126638
H	3.246487	3.080066	-1.599739
H	2.426532	-0.616744	-1.571162
H	3.176806	-0.737091	-3.159428
H	4.156852	-0.900201	-1.721140
H	4.958936	2.569878	-3.029847
H	5.679724	0.988983	-2.713816
H	4.602876	1.192684	-4.077320
H	-3.059750	1.980487	-0.920131
H	-1.344441	-0.822543	0.886116
H	-3.987599	0.328970	-2.285079
H	-4.168960	-2.042059	-2.981094
H	-2.893031	-3.788069	-1.795816
H	0.755617	-2.075817	-0.660005
H	-0.935645	-4.212060	2.652415
H	2.811845	-1.699215	0.635510
H	1.146593	-3.858798	3.936365
H	3.022529	-2.588486	2.938052

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	1.338287
O1	C15	1.420657
O2	C11	1.208101
O3	C23	1.377373
O3	C20	1.366078
N4	C17	1.150420
C5	C8	1.509828
C5	C9	1.508632
C5	C6	1.502364
C5	C7	1.522079
C6	C10	1.477486
C6	H29	1.084064
C6	C7	1.513177
C7	C11	1.471620
C7	H30	1.084958
C8	H33	1.091570
C8	H31	1.091961
C8	H32	1.089082
C9	H35	1.088876
C9	H36	1.091506
C9	H34	1.091709
C10	H37	1.086339
C10	C12	1.337240
C12	C13	1.498248
C12	C14	1.499518
C13	H38	1.088150
C13	H39	1.092561
C13	H40	1.093066
C14	H43	1.092947
C14	H41	1.089701
C14	H42	1.093128
C15	H44	1.093858
C15	C16	1.506447
C15	C17	1.468172
C16	C19	1.385110
C16	C18	1.390680
C18	H45	1.083899
C18	C20	1.385601
C19	H46	1.082093
C19	C21	1.389526
C20	C22	1.391493
C21	C22	1.383845
C21	H47	1.081510
C22	H48	1.082425
C23	C24	1.389661
C23	C25	1.385502
C24	H49	1.083230
C24	C26	1.386908
C25	C27	1.388612
C25	H50	1.082475
C26	C28	1.389483
C26	H51	1.082418
C27	C28	1.387441
C27	H52	1.081917
C28	H53	1.081711

Solvation input


CPCM Dielectric	-0.04070997Eh
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	-1210.09274949	Eh
Nuclear Repulsion	2588.69347219	Eh
Electronic Energy	-3798.78622167	Eh
One Electron Energy	-6788.00894041	Eh
Two Electron Energy	2989.22271874	Eh
Potential Energy	-2414.78871441	Eh
Kinetic Energy	1204.69596492	Eh
Virial Ratio	2.00447979
Dispersion correction	-0.029760515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.96614	-30.12444	1.84170
y	5.03469	-6.33349	-1.29880
z	-5.65563	3.87895	-1.77667
μ [Debye]			7.29425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09274949	Eh
Final Single Point Energy	-1210.12251
CPCM Dielectric	-0.04070997	Eh
Nuclear Repulsion	2588.69347219	Eh
Dispersion correction	-0.029760515	Eh

Report data

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