Cyphenothrin_RR_CONF394_gas

Title:	Cyphenothrin_RR_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420729
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_CONF394_gas
O	-1.160566	1.987556	0.529384
O	0.370326	1.634879	-1.063311
O	-0.480969	-3.379929	-1.279288
N	-4.448836	1.723047	0.611408
C	2.288109	2.731713	1.188634
C	2.043248	3.788233	0.158063
C	0.864110	3.085085	0.780408
C	2.906504	1.422318	0.764910
C	2.678649	3.151786	2.584246
C	2.245530	5.236990	0.421045
C	0.049933	2.167876	-0.036147
C	3.432538	5.840618	0.488079
C	4.733398	5.116719	0.321074
C	3.545654	7.315623	0.726167
C	-2.026766	1.062240	-0.112433
C	-1.708120	-0.358106	0.286171
C	-3.379991	1.440843	0.300642
C	-1.262903	-1.255357	-0.671171
C	-1.839672	-0.754637	1.611663
C	-0.952857	-2.557503	-0.304085
C	-1.517191	-2.052711	1.968280
C	-1.070926	-2.960274	1.019677
C	-0.878255	-4.684998	-1.332749
C	-2.176072	-5.083915	-1.037112
C	0.063110	-5.610770	-1.758899
C	-2.519237	-6.421208	-1.164133
C	-0.298220	-6.941917	-1.892379
C	-1.587170	-7.355432	-1.590682
H	2.243899	3.470428	-0.862635
H	0.302887	3.637503	1.526450
H	2.570974	0.605006	1.405771
H	2.679085	1.155492	-0.264252
H	3.992506	1.486337	0.859572
H	3.757357	3.306866	2.648038
H	2.198584	4.079900	2.890261
H	2.411292	2.377561	3.305113
H	1.350657	5.841336	0.538510
H	4.608000	4.045763	0.173722
H	5.283888	5.509379	-0.537658
H	5.375364	5.265963	1.192717
H	2.571332	7.788106	0.843755
H	4.132683	7.524297	1.624005
H	4.059751	7.808416	-0.102816
H	-1.966546	1.165073	-1.200517
H	-1.141151	-0.949819	-1.702620
H	-2.195095	-0.058330	2.360620
H	-1.611856	-2.366902	2.999029
H	-0.817996	-3.971888	1.309476
H	-2.916739	-4.362154	-0.717783
H	1.067450	-5.280901	-1.989609
H	-3.530222	-6.730443	-0.933884
H	0.437647	-7.660287	-2.228542
H	-1.864489	-8.395815	-1.690740

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	1.348202
O1	C15	1.420719
O2	C11	1.200751
O3	C23	1.365247
O3	C20	1.360178
N4	C17	1.148322
C5	C6	1.496084
C5	C7	1.522923
C5	C9	1.508879
C5	C8	1.508797
C6	C10	1.486262
C6	C7	1.507348
C6	H29	1.087697
C7	H30	1.084765
C7	C11	1.473404
C8	H32	1.087240
C8	H33	1.091998
C8	H31	1.091459
C9	H34	1.091664
C9	H36	1.091125
C9	H35	1.088808
C10	H37	1.086200
C10	C12	1.333360
C12	C13	1.498051
C12	C14	1.498373
C13	H38	1.088294
C13	H39	1.092997
C13	H40	1.092774
C14	H42	1.092822
C14	H41	1.089206
C14	H43	1.092865
C15	C17	1.464646
C15	H44	1.094590
C15	C16	1.509239
C16	C18	1.385562
C16	C19	1.389774
C18	H45	1.082619
C18	C20	1.387971
C19	C21	1.384256
C19	H46	1.082638
C20	C22	1.388708
C21	H47	1.081721
C21	C22	1.386604
C22	H48	1.082275
C23	C25	1.387381
C23	C24	1.389556
C24	C26	1.386452
C24	H49	1.082357
C25	C27	1.385759
C25	H50	1.082007
C26	H51	1.082003
C26	C28	1.386891
C27	C28	1.386870
C27	H52	1.081925
C28	H53	1.081348

Total SCF energy

	Value	Units
Total Energy	-1210.08286125	Eh
Nuclear Repulsion	2404.51182723	Eh
Electronic Energy	-3614.59468849	Eh
One Electron Energy	-6419.99079231	Eh
Two Electron Energy	2805.39610382	Eh
Potential Energy	-2414.86394080	Eh
Kinetic Energy	1204.78107955	Eh
Virial Ratio	2.00440062
Dispersion correction	-0.025340174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.27571	-29.73707	1.53864
y	23.15533	-23.58603	-0.43070
z	9.22796	-8.70780	0.52017
μ [Debye]			4.27105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08286125	Eh
Final Single Point Energy	-1210.10820143
Nuclear Repulsion	2404.51182723	Eh
Dispersion correction	-0.025340174	Eh

Report data

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