Cyphenothrin_RR_CONF475_gas

Title:	Cyphenothrin_RR_CONF475_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458489
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF475_gas
O	-0.331019	1.307279	0.840935
O	-1.043071	3.182200	-0.164960
O	-0.034919	-3.212141	-1.214442
N	-2.042421	0.156021	3.450394
C	1.979513	3.442033	-0.982550
C	1.723776	4.294872	0.210569
C	1.294017	2.838937	0.235678
C	1.206545	3.703457	-2.251749
C	3.381901	2.938869	-1.232158
C	2.823918	4.758857	1.094677
C	-0.139870	2.510374	0.250501
C	2.765227	4.851217	2.423892
C	1.555259	4.483140	3.226603
C	3.936832	5.338170	3.221773
C	-1.653752	0.821157	0.950690
C	-1.880528	-0.376306	0.056169
C	-1.857831	0.451682	2.355764
C	-0.855855	-1.281570	-0.178824
C	-3.139535	-0.587274	-0.486547
C	-1.094052	-2.394643	-0.971237
C	-3.367838	-1.708354	-1.269373
C	-2.352372	-2.615147	-1.521176
C	-0.225347	-4.561483	-1.322830
C	-0.987806	-5.269688	-0.402160
C	0.421114	-5.218536	-2.358682
C	-1.100162	-6.645022	-0.530379
C	0.308112	-6.596233	-2.468812
C	-0.455762	-7.314187	-1.561302
H	0.892918	4.987375	0.094579
H	1.911233	2.171433	0.825436
H	1.087376	2.787746	-2.833602
H	0.218103	4.116974	-2.069822
H	1.755982	4.416040	-2.869590
H	3.359539	2.020267	-1.820352
H	3.960027	3.675731	-1.793395
H	3.921423	2.728335	-0.308939
H	3.740649	5.065430	0.598840
H	1.257323	5.313033	3.871379
H	0.697319	4.218407	2.613206
H	1.768340	3.639524	3.888066
H	4.251162	4.587236	3.950865
H	4.793675	5.573365	2.591744
H	3.680060	6.234991	3.790438
H	-2.374150	1.606017	0.699058
H	0.130073	-1.135235	0.242306
H	-3.938957	0.119670	-0.304053
H	-4.345734	-1.872892	-1.701233
H	-2.536914	-3.480053	-2.144759
H	-1.482179	-4.755383	0.412165
H	1.012653	-4.650616	-3.064637
H	-1.690912	-7.197035	0.188616
H	0.816249	-7.108366	-3.275132
H	-0.544758	-8.388116	-1.652572

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	1.353731
O1	C15	1.413500
O2	C11	1.199888
O3	C20	1.359858
O3	C23	1.367017
N4	C17	1.148784
C5	C9	1.510685
C5	C7	1.522402
C5	C8	1.508870
C5	C6	1.488714
C6	H29	1.087814
C6	C10	1.485679
C6	C7	1.518246
C7	H30	1.083666
C7	C11	1.471124
C8	H31	1.091458
C8	H33	1.091505
C8	H32	1.086789
C9	H35	1.091871
C9	H36	1.089836
C9	H34	1.091010
C10	C12	1.333712
C10	H37	1.086387
C12	C13	1.497948
C12	C14	1.498798
C13	H39	1.087382
C13	H38	1.092348
C13	H40	1.092989
C14	H42	1.089235
C14	H43	1.092520
C14	H41	1.092831
C15	C17	1.467104
C15	H44	1.094668
C15	C16	1.511791
C16	C18	1.387328
C16	C19	1.387136
C18	H45	1.082044
C18	C20	1.386935
C19	H46	1.082658
C19	C21	1.386275
C20	C22	1.390836
C21	C22	1.384503
C21	H47	1.081599
C22	H48	1.082115
C23	C24	1.389436
C23	C25	1.386586
C24	C26	1.385860
C24	H49	1.082608
C25	C27	1.386704
C25	H50	1.082046
C26	H51	1.081969
C26	C28	1.387745
C27	H52	1.081959
C27	C28	1.386555
C28	H53	1.081468

Total SCF energy

	Value	Units
Total Energy	-1210.08224368	Eh
Nuclear Repulsion	2408.97811907	Eh
Electronic Energy	-3619.06036275	Eh
One Electron Energy	-6428.91370529	Eh
Two Electron Energy	2809.85334254	Eh
Potential Energy	-2414.84759313	Eh
Kinetic Energy	1204.76534945	Eh
Virial Ratio	2.00441322
Dispersion correction	-0.024527689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.00115	-20.40183	0.59931
y	23.30472	-23.59659	-0.29187
z	0.10265	-1.27979	-1.17714
μ [Debye]			3.43851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08224368	Eh
Final Single Point Energy	-1210.10677137
Nuclear Repulsion	2408.97811907	Eh
Dispersion correction	-0.024527689	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License