Cyphenothrin_RR_CONF12_water

Title:	Cyphenothrin_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413540
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_CONF12_water
O	-1.361265	1.561677	-1.242614
O	-1.131168	1.756282	0.969332
O	-1.319247	-3.460901	-0.518706
N	-4.059386	3.132766	0.063256
C	1.470161	3.325071	0.065832
C	1.837464	1.972747	0.589892
C	0.759428	2.089677	-0.471632
C	0.752323	4.281998	0.984638
C	2.386520	4.021994	-0.910132
C	3.100509	1.295116	0.237652
C	-0.633631	1.792360	-0.128954
C	3.938388	0.688971	1.084783
C	3.740675	0.595705	2.566527
C	5.176556	0.012347	0.578960
C	-2.717536	1.192714	-1.069636
C	-2.888491	-0.156250	-0.401196
C	-3.457805	2.268961	-0.400252
C	-2.006202	-1.170530	-0.751211
C	-3.926609	-0.409953	0.485155
C	-2.154690	-2.427625	-0.183843
C	-4.078378	-1.681791	1.018752
C	-3.190291	-2.695515	0.698561
C	0.038929	-3.255023	-0.529314
C	0.773127	-3.953900	-1.477508
C	0.672216	-2.435064	0.397447
C	2.155361	-3.829421	-1.496787
C	2.054409	-2.317845	0.361923
C	2.802260	-3.007955	-0.582851
H	1.454368	1.769425	1.584139
H	1.042683	1.808199	-1.479497
H	0.183274	3.785239	1.767477
H	1.483572	4.926442	1.475938
H	0.071221	4.926710	0.425903
H	3.194329	4.525790	-0.375976
H	2.836718	3.341764	-1.631487
H	1.837992	4.780623	-1.470904
H	3.358548	1.288291	-0.817237
H	2.836194	1.083813	2.924461
H	3.702431	-0.450979	2.881544
H	4.588204	1.043122	3.092593
H	5.275853	0.088953	-0.503580
H	6.073120	0.442109	1.033160
H	5.176105	-1.048631	0.844693
H	-3.114744	1.136784	-2.086955
H	-1.206005	-0.990744	-1.458745
H	-4.623209	0.368798	0.767165
H	-4.888024	-1.879309	1.708094
H	-3.297956	-3.683228	1.127383
H	0.266592	-4.592028	-2.190864
H	0.105510	-1.896305	1.146456
H	2.725645	-4.375462	-2.237016
H	2.546890	-1.686313	1.089538
H	3.879704	-2.909301	-0.601977

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	1.350150
O1	C15	1.416166
O2	C11	1.206266
O3	C20	1.370313
O3	C23	1.373732
N4	C17	1.150173
C5	C6	1.496105
C5	C9	1.509278
C5	C8	1.508378
C5	C7	1.523223
C6	C10	1.475988
C6	H29	1.084726
C6	C7	1.517454
C7	C11	1.465073
C7	H30	1.084092
C8	H33	1.091668
C8	H31	1.087853
C8	H32	1.091517
C9	H35	1.088919
C9	H36	1.091268
C9	H34	1.091645
C10	H37	1.086012
C10	C12	1.336819
C12	C14	1.498912
C12	C13	1.497783
C13	H40	1.093267
C13	H39	1.093730
C13	H38	1.088325
C14	H42	1.093078
C14	H43	1.093750
C14	H41	1.089780
C15	C16	1.515170
C15	C17	1.467781
C15	H44	1.093545
C16	C18	1.389139
C16	C19	1.388406
C18	H45	1.083163
C18	C20	1.387171
C19	C21	1.387563
C19	H46	1.082236
C20	C22	1.386676
C21	H47	1.081542
C21	C22	1.385228
C22	H48	1.082154
C23	C24	1.388001
C23	C25	1.390062
C24	C26	1.387962
C24	H49	1.082895
C25	H50	1.082789
C25	C27	1.387609
C26	C28	1.388727
C26	H51	1.082277
C27	C28	1.388572
C27	H52	1.082032
C28	H53	1.082120

Solvation input


CPCM Dielectric	-0.03833984Eh
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	-1210.09309365	Eh
Nuclear Repulsion	2583.87525772	Eh
Electronic Energy	-3793.96835138	Eh
One Electron Energy	-6779.37871879	Eh
Two Electron Energy	2985.41036741	Eh
Potential Energy	-2414.78846633	Eh
Kinetic Energy	1204.69537267	Eh
Virial Ratio	2.00448057
Dispersion correction	-0.029019972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.40532	-31.42752	1.97779
y	10.60015	-11.49021	-0.89006
z	6.36306	-7.53504	-1.17198
μ [Debye]			6.26615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09309365	Eh
Final Single Point Energy	-1210.12211363
CPCM Dielectric	-0.03833984	Eh
Nuclear Repulsion	2583.87525772	Eh
Dispersion correction	-0.029019972	Eh

Report data

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