Cyphenothrin_RR_CONF141_gas

Title:	Cyphenothrin_RR_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458364
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_CONF141_gas
O	-0.899013	1.411902	-1.161670
O	-1.224531	2.085916	0.943773
O	-0.899008	-3.455906	0.546072
N	-3.985721	2.853296	-0.993018
C	1.368031	3.774087	0.351298
C	1.729377	2.580411	1.167477
C	0.916279	2.389373	-0.094987
C	0.372029	4.766315	0.899251
C	2.427946	4.406724	-0.519089
C	3.127678	2.083764	1.238191
C	-0.491836	1.970828	0.003141
C	3.515670	0.811910	1.136462
C	2.573645	-0.334064	0.930968
C	4.963322	0.433504	1.226751
C	-2.227454	0.929821	-1.209895
C	-2.482169	-0.252237	-0.296333
C	-3.198167	2.018692	-1.041145
C	-1.547499	-1.284139	-0.305948
C	-3.626391	-0.350610	0.476014
C	-1.770907	-2.416698	0.463584
C	-3.838555	-1.492576	1.236461
C	-2.923153	-2.526032	1.235017
C	0.096267	-3.605366	-0.378293
C	-0.190821	-3.798453	-1.723863
C	1.405559	-3.621019	0.074173
C	0.849660	-3.999092	-2.617034
C	2.438086	-3.833450	-0.827873
C	2.165451	-4.016950	-2.174716
H	1.148270	2.470040	2.080433
H	1.446228	1.991079	-0.952529
H	-0.172677	5.261583	0.093801
H	-0.356992	4.312821	1.565809
H	0.900726	5.537718	1.461867
H	3.004419	5.139567	0.048855
H	3.128404	3.675284	-0.921518
H	1.970547	4.929325	-1.360325
H	3.889957	2.838398	1.412610
H	2.759644	-0.832562	-0.023877
H	2.723558	-1.090105	1.705783
H	1.525997	-0.043869	0.959429
H	5.290480	-0.079665	0.318669
H	5.606596	1.300408	1.372000
H	5.138641	-0.257323	2.054980
H	-2.338874	0.591112	-2.244429
H	-0.649149	-1.197961	-0.904410
H	-4.347850	0.454448	0.501100
H	-4.730240	-1.572301	1.843495
H	-3.083909	-3.415129	1.830089
H	-1.217752	-3.797750	-2.066847
H	1.607069	-3.474477	1.127137
H	0.628305	-4.151065	-3.665187
H	3.460059	-3.851502	-0.472618
H	2.972142	-4.180543	-2.876255

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	1.354613
O1	C15	1.414031
O2	C11	1.197863
O3	C20	1.359031
O3	C23	1.366514
N4	C17	1.148530
C5	C6	1.490497
C5	C9	1.510372
C5	C7	1.523379
C5	C8	1.508903
C6	C10	1.485565
C6	H29	1.087822
C6	C7	1.513750
C7	H30	1.083911
C7	C11	1.472276
C8	H33	1.091384
C8	H32	1.086935
C8	H31	1.091213
C9	H34	1.091760
C9	H35	1.089768
C9	H36	1.090873
C10	C12	1.333604
C10	H37	1.086722
C12	C14	1.499013
C12	C13	1.497630
C13	H39	1.092891
C13	H40	1.087469
C13	H38	1.093080
C14	H41	1.093155
C14	H43	1.092677
C14	H42	1.089230
C15	H44	1.094257
C15	C17	1.468469
C15	C16	1.515499
C16	C19	1.383995
C16	C18	1.392308
C18	C20	1.387365
C18	H45	1.082874
C19	H46	1.081319
C19	C21	1.388301
C20	C22	1.390947
C21	C22	1.380577
C21	H47	1.081642
C22	H48	1.081872
C23	C24	1.389338
C23	C25	1.385358
C24	H49	1.082694
C24	C26	1.385861
C25	C27	1.387417
C25	H50	1.082042
C26	H51	1.081997
C26	C28	1.388262
C27	C28	1.386358
C27	H52	1.082109
C28	H53	1.081513

Total SCF energy

	Value	Units
Total Energy	-1210.07886033	Eh
Nuclear Repulsion	2565.07923757	Eh
Electronic Energy	-3775.15809790	Eh
One Electron Energy	-6741.18090433	Eh
Two Electron Energy	2966.02280642	Eh
Potential Energy	-2414.85314406	Eh
Kinetic Energy	1204.77428373	Eh
Virial Ratio	2.00440296
Dispersion correction	-0.028556820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.72361	-27.02798	1.69563
y	10.74519	-11.83922	-1.09403
z	3.63290	-4.19827	-0.56537
μ [Debye]			5.32669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07886033	Eh
Final Single Point Energy	-1210.10741715
Nuclear Repulsion	2565.07923757	Eh
Dispersion correction	-0.028556820	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License