Cyphenothrin_RR_CONF128_water

Title:	Cyphenothrin_RR_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420351
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_CONF128_water
O	-1.369663	1.529685	-1.276557
O	-1.253037	1.836248	0.932635
O	-1.097276	-3.258539	0.366925
N	-4.183344	3.054211	-0.123076
C	1.583209	3.031446	0.304500
C	1.746397	1.582732	0.627004
C	0.728629	1.999439	-0.416522
C	0.987475	3.949041	1.342709
C	2.633577	3.696369	-0.549977
C	2.926729	0.791334	0.196301
C	-0.695126	1.801262	-0.135888
C	4.010327	0.584263	0.948605
C	4.180334	1.161415	2.319770
C	5.146635	-0.261665	0.462328
C	-2.724062	1.147117	-1.165123
C	-2.932216	-0.193342	-0.481830
C	-3.521413	2.214303	-0.546152
C	-1.874318	-1.090500	-0.387280
C	-4.194728	-0.545099	-0.026331
C	-2.086411	-2.335555	0.190240
C	-4.391053	-1.797882	0.538396
C	-3.346360	-2.696845	0.653260
C	0.133388	-3.086130	-0.228892
C	0.268362	-3.154944	-1.608522
C	1.236548	-2.908865	0.590683
C	1.532315	-3.038152	-2.168894
C	2.497807	-2.809459	0.018129
C	2.649047	-2.866688	-1.360190
H	1.309217	1.290268	1.577919
H	1.009020	1.817130	-1.447894
H	0.401913	4.745147	0.879373
H	0.352496	3.433262	2.059046
H	1.794149	4.422174	1.905677
H	3.486712	3.990145	0.065059
H	3.005343	3.044893	-1.340235
H	2.235214	4.597195	-1.019754
H	2.889291	0.349668	-0.795207
H	5.094293	1.758089	2.372936
H	3.350849	1.797060	2.625681
H	4.288517	0.367969	3.063818
H	6.080550	0.305875	0.450245
H	5.312057	-1.112701	1.128173
H	4.972588	-0.647893	-0.541976
H	-3.071990	1.069959	-2.199284
H	-0.892074	-0.830013	-0.757738
H	-5.028360	0.141004	-0.106693
H	-5.373984	-2.075887	0.894118
H	-3.500712	-3.670309	1.100573
H	-0.600227	-3.301570	-2.238345
H	1.111840	-2.859678	1.664854
H	1.643195	-3.089755	-3.243955
H	3.362996	-2.679413	0.654887
H	3.632733	-2.781658	-1.802514

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	1.352731
O1	C15	1.411798
O2	C11	1.205915
O3	C20	1.364370
O3	C23	1.378135
N4	C17	1.150040
C5	C6	1.493121
C5	C9	1.508485
C5	C8	1.508230
C5	C7	1.521584
C6	H29	1.086693
C6	C10	1.484924
C6	C7	1.516062
C7	C11	1.464619
C7	H30	1.084243
C8	H32	1.087366
C8	H31	1.091489
C8	H33	1.091563
C9	H36	1.091270
C9	H34	1.091977
C9	H35	1.089559
C10	C12	1.335299
C10	H37	1.086075
C12	C13	1.497364
C12	C14	1.497750
C13	H39	1.088885
C13	H38	1.092780
C13	H40	1.093100
C14	H41	1.092907
C14	H42	1.093150
C14	H43	1.089996
C15	C17	1.468938
C15	H44	1.093845
C15	C16	1.518897
C16	C19	1.387497
C16	C18	1.390317
C18	H45	1.081617
C18	C20	1.388767
C19	H46	1.082653
C19	C21	1.388137
C20	C22	1.390104
C21	C22	1.383008
C21	H47	1.081655
C22	H48	1.082380
C23	C24	1.387924
C23	C25	1.385672
C24	H49	1.082877
C24	C26	1.387528
C25	H50	1.082504
C25	C27	1.388695
C26	C28	1.389422
C26	H51	1.081995
C27	H52	1.082093
C27	C28	1.387772
C28	H53	1.081905

Solvation input


CPCM Dielectric	-0.03950247Eh
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	-1210.09104319	Eh
Nuclear Repulsion	2595.92478807	Eh
Electronic Energy	-3806.01583125	Eh
One Electron Energy	-6803.62700433	Eh
Two Electron Energy	2997.61117308	Eh
Potential Energy	-2414.78803408	Eh
Kinetic Energy	1204.69699090	Eh
Virial Ratio	2.00447752
Dispersion correction	-0.029769383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.69238	-32.28699	2.40539
y	9.68332	-10.83715	-1.15383
z	5.07951	-6.65186	-1.57234
μ [Debye]			7.87117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09104319	Eh
Final Single Point Energy	-1210.12081257
CPCM Dielectric	-0.03950247	Eh
Nuclear Repulsion	2595.92478807	Eh
Dispersion correction	-0.029769383	Eh

Report data

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