Cyphenothrin_RR_CONF265_gas

Title:	Cyphenothrin_RR_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420773
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_CONF265_gas
O	-0.915125	1.713605	1.157391
O	-0.677872	2.564869	-0.898847
O	-0.012238	-2.914110	-0.350758
N	-3.492894	0.740635	3.003222
C	2.337137	1.869922	-0.163632
C	2.125314	3.345949	-0.239916
C	1.189109	2.516923	0.603278
C	2.055001	1.022141	-1.380789
C	3.460861	1.335741	0.691688
C	3.066587	4.298659	0.404302
C	-0.200732	2.299841	0.169350
C	2.724401	5.372446	1.117699
C	1.305964	5.779619	1.376505
C	3.763684	6.269684	1.718668
C	-2.199038	1.246174	0.790004
C	-2.120933	-0.000022	-0.065303
C	-2.904474	0.970246	2.043870
C	-1.140878	-0.946841	0.190913
C	-3.029670	-0.192709	-1.094190
C	-1.052227	-2.077586	-0.607925
C	-2.947326	-1.338658	-1.869438
C	-1.959478	-2.283017	-1.641826
C	-0.107447	-4.245670	-0.646495
C	0.923239	-4.819559	-1.374060
C	-1.164630	-5.018925	-0.184165
C	0.897992	-6.181298	-1.636187
C	-1.182787	-6.376576	-0.462069
C	-0.154753	-6.963498	-1.186788
H	1.686322	3.686531	-1.175119
H	1.325473	2.559562	1.678178
H	1.737999	0.016683	-1.095926
H	1.286733	1.444113	-2.024404
H	2.965223	0.924328	-1.975285
H	3.243027	0.317918	1.019088
H	4.393685	1.306192	0.124738
H	3.632858	1.942741	1.580268
H	4.123988	4.100862	0.250707
H	1.143692	6.813032	1.061032
H	0.580606	5.159768	0.855127
H	1.077980	5.744006	2.445133
H	4.775330	5.919032	1.517458
H	3.676087	7.287258	1.330087
H	3.640712	6.339011	2.802498
H	-2.759974	2.019434	0.253702
H	-0.429166	-0.815290	0.996402
H	-3.787518	0.551592	-1.301883
H	-3.647639	-1.491512	-2.679503
H	-1.892524	-3.160554	-2.271040
H	1.739805	-4.201096	-1.722834
H	-1.961273	-4.567460	0.393641
H	1.705294	-6.629472	-2.200218
H	-2.004182	-6.980557	-0.099873
H	-0.173281	-8.024411	-1.395926

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	C15	1.414884
O1	C11	1.352869
O2	C11	1.199561
O3	C23	1.367325
O3	C20	1.359222
N4	C17	1.148615
C5	C9	1.509860
C5	C7	1.524706
C5	C8	1.509902
C5	C6	1.493099
C6	H29	1.087803
C6	C10	1.486159
C6	C7	1.508224
C7	H30	1.084354
C7	C11	1.472099
C8	H31	1.092054
C8	H33	1.091557
C8	H32	1.087445
C9	H36	1.089774
C9	H35	1.092001
C9	H34	1.091149
C10	C12	1.333808
C10	H37	1.086652
C12	C13	1.498244
C12	C14	1.498769
C13	H40	1.093257
C13	H38	1.092611
C13	H39	1.087288
C14	H42	1.092760
C14	H43	1.092985
C14	H41	1.089436
C15	C17	1.464908
C15	C16	1.513491
C15	H44	1.095536
C16	C18	1.386586
C16	C19	1.386196
C18	H45	1.082891
C18	C20	1.387294
C19	H46	1.082337
C19	C21	1.385998
C20	C22	1.390776
C21	H47	1.081669
C21	C22	1.385448
C22	H48	1.081880
C23	C25	1.388995
C23	C24	1.386006
C24	C26	1.386968
C24	H49	1.082090
C25	C27	1.385921
C25	H50	1.082737
C26	H51	1.082002
C26	C28	1.386387
C27	H52	1.081974
C27	C28	1.388002
C28	H53	1.081489

Total SCF energy

	Value	Units
Total Energy	-1210.08151539	Eh
Nuclear Repulsion	2469.90507218	Eh
Electronic Energy	-3679.98658757	Eh
One Electron Energy	-6550.76225098	Eh
Two Electron Energy	2870.77566341	Eh
Potential Energy	-2414.84596733	Eh
Kinetic Energy	1204.76445194	Eh
Virial Ratio	2.00441336
Dispersion correction	-0.026514193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.67811	-23.67373	1.00438
y	18.83444	-19.18737	-0.35293
z	-1.36425	0.33343	-1.03082
μ [Debye]			3.76661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08151539	Eh
Final Single Point Energy	-1210.10802958
Nuclear Repulsion	2469.90507218	Eh
Dispersion correction	-0.026514193	Eh

Report data

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