Cyphenothrin_RR_CONF424_gas

Title:	Cyphenothrin_RR_CONF424_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420714
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_CONF424_gas
O	-0.427455	1.337025	1.263725
O	-0.844969	2.701011	-0.459015
O	0.062574	-3.193917	-0.917800
N	-2.397614	-0.149705	3.477050
C	2.293055	2.700778	-0.668941
C	1.839731	3.962602	-0.018635
C	1.342414	2.637758	0.519744
C	1.806573	2.371938	-2.058973
C	3.691140	2.199579	-0.394172
C	2.765295	4.799905	0.787529
C	-0.071715	2.267005	0.350162
C	2.497118	5.352045	1.971664
C	1.189397	5.200592	2.686312
C	3.516090	6.188438	2.684888
C	-1.737755	0.812993	1.138812
C	-1.812359	-0.262022	0.080204
C	-2.086077	0.274974	2.456399
C	-0.861274	-1.274502	0.065686
C	-2.828386	-0.243140	-0.860846
C	-0.929707	-2.262618	-0.901844
C	-2.895449	-1.246802	-1.816709
C	-1.950599	-2.256841	-1.847293
C	-0.248306	-4.511126	-1.103687
C	0.604792	-5.260001	-1.900673
C	-1.338230	-5.106379	-0.480960
C	0.367370	-6.615140	-2.070068
C	-1.567829	-6.460653	-0.666540
C	-0.720316	-7.221040	-1.459064
H	1.089188	4.511152	-0.583688
H	1.789366	2.294364	1.445574
H	2.506851	2.775868	-2.792420
H	1.757200	1.292217	-2.211174
H	0.825413	2.785803	-2.276463
H	4.404629	2.658926	-1.081409
H	4.021952	2.418808	0.620934
H	3.745152	1.119385	-0.537904
H	3.739122	4.989835	0.344261
H	0.447101	4.652507	2.111744
H	1.324808	4.687128	3.641688
H	0.768008	6.181016	2.920398
H	3.734891	5.778985	3.674249
H	4.453341	6.253805	2.133735
H	3.147464	7.204619	2.844070
H	-2.453970	1.607003	0.902610
H	-0.063256	-1.303168	0.797358
H	-3.558807	0.555335	-0.857976
H	-3.683402	-1.232972	-2.557482
H	-1.999213	-3.029859	-2.603352
H	1.450596	-4.779991	-2.375082
H	-1.996965	-4.524063	0.150715
H	1.036440	-7.197880	-2.689260
H	-2.414536	-6.924477	-0.178122
H	-0.904332	-8.277883	-1.595599

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	1.351300
O1	C15	1.416721
O2	C11	1.200438
O3	C20	1.360953
O3	C23	1.366104
N4	C17	1.148536
C5	C9	1.510411
C5	C7	1.523372
C5	C8	1.508970
C5	C6	1.490168
C6	C10	1.485815
C6	H29	1.087891
C6	C7	1.514063
C7	H30	1.083903
C7	C11	1.471726
C8	H33	1.086858
C8	H32	1.091513
C8	H31	1.091555
C9	H34	1.091953
C9	H35	1.089926
C9	H36	1.091052
C10	H37	1.086692
C10	C12	1.333774
C12	C14	1.498848
C12	C13	1.497930
C13	H38	1.086982
C13	H39	1.093035
C13	H40	1.092518
C14	H43	1.092633
C14	H41	1.092868
C14	H42	1.089258
C15	C17	1.465206
C15	H44	1.095083
C15	C16	1.510587
C16	C18	1.389205
C16	C19	1.385006
C18	H45	1.083050
C18	C20	1.384619
C19	H46	1.082167
C19	C21	1.387627
C20	C22	1.391448
C21	H47	1.081576
C21	C22	1.383422
C22	H48	1.082379
C23	C25	1.389262
C23	C24	1.387003
C24	H49	1.082062
C24	C26	1.386169
C25	C27	1.386079
C25	H50	1.082607
C26	C28	1.386904
C26	H51	1.081961
C27	H52	1.081942
C27	C28	1.387285
C28	H53	1.081398

Total SCF energy

	Value	Units
Total Energy	-1210.08238114	Eh
Nuclear Repulsion	2437.57588110	Eh
Electronic Energy	-3647.65826224	Eh
One Electron Energy	-6486.15065666	Eh
Two Electron Energy	2838.49239443	Eh
Potential Energy	-2414.85811413	Eh
Kinetic Energy	1204.77573299	Eh
Virial Ratio	2.00440468
Dispersion correction	-0.025348767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.40171	-20.75313	0.64857
y	23.70498	-23.61720	0.08777
z	-0.93977	-0.18151	-1.12128
μ [Debye]			3.30006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08238114	Eh
Final Single Point Energy	-1210.10772991
Nuclear Repulsion	2437.5758811	Eh
Dispersion correction	-0.025348767	Eh

Report data

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