Cyphenothrin_RR_CONF440_gas

Title:	Cyphenothrin_RR_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458475
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_CONF440_gas
O	-0.698396	1.611482	1.161768
O	0.362406	1.978989	-0.774401
O	-1.057215	-3.410782	-1.960065
N	-3.807727	0.710050	1.878914
C	2.694066	2.860977	1.135947
C	1.991743	4.079491	0.622415
C	1.181989	2.962686	1.252615
C	3.325399	1.922330	0.136484
C	3.460434	2.936110	2.435315
C	2.063263	5.387220	1.301391
C	0.283100	2.156215	0.409230
C	2.296191	6.572377	0.733109
C	2.534119	6.788213	-0.730330
C	2.336014	7.822235	1.561201
C	-1.586382	0.729798	0.500830
C	-1.033362	-0.674850	0.409011
C	-2.822222	0.733380	1.289445
C	-1.273292	-1.424611	-0.730920
C	-0.342746	-1.228232	1.479457
C	-0.823554	-2.735486	-0.802835
C	0.115171	-2.532566	1.389649
C	-0.120656	-3.294799	0.256613
C	-1.413264	-4.729482	-1.912999
C	-2.336888	-5.209886	-0.992668
C	-0.858874	-5.574285	-2.862735
C	-2.697004	-6.547717	-1.029182
C	-1.235932	-6.908200	-2.893219
C	-2.151157	-7.402333	-1.975898
H	1.906851	4.111654	-0.458083
H	0.809192	3.142720	2.254784
H	3.322037	0.895370	0.506973
H	2.827804	1.929362	-0.829710
H	4.365769	2.211426	-0.022877
H	2.966413	3.546297	3.189797
H	3.593510	1.938488	2.856759
H	4.450909	3.361928	2.266619
H	1.905561	5.374101	2.375742
H	3.495846	7.280478	-0.893065
H	2.533595	5.871437	-1.315183
H	1.772270	7.450105	-1.149903
H	1.581031	8.538731	1.227389
H	2.161229	7.621681	2.617637
H	3.302662	8.323922	1.470071
H	-1.825262	1.097338	-0.502735
H	-1.806465	-1.000991	-1.573202
H	-0.162557	-0.651264	2.376528
H	0.663001	-2.967029	2.215129
H	0.242151	-4.312737	0.198077
H	-2.777556	-4.547809	-0.258288
H	-0.144010	-5.181681	-3.573833
H	-3.418135	-6.920645	-0.313973
H	-0.804729	-7.564739	-3.637333
H	-2.440396	-8.444093	-2.000223

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	1.351437
O1	C15	1.415177
O2	C11	1.199450
O3	C23	1.366732
O3	C20	1.360075
N4	C17	1.148581
C5	C6	1.497247
C5	C7	1.519978
C5	C8	1.509492
C5	C9	1.510405
C6	H29	1.084305
C6	C10	1.475222
C6	C7	1.516610
C7	C11	1.472989
C7	H30	1.084312
C8	H31	1.091751
C8	H33	1.091486
C8	H32	1.086822
C9	H36	1.091247
C9	H35	1.091134
C9	H34	1.088865
C10	H37	1.085943
C10	C12	1.334840
C12	C13	1.498282
C12	C14	1.499822
C13	H39	1.087443
C13	H38	1.092578
C13	H40	1.092958
C14	H41	1.093067
C14	H42	1.089417
C14	H43	1.092887
C15	H44	1.095122
C15	C16	1.512382
C15	C17	1.466024
C16	C18	1.385334
C16	C19	1.388898
C18	C20	1.387743
C18	H45	1.083128
C19	H46	1.081710
C19	C21	1.385294
C20	C22	1.389002
C21	C22	1.385779
C21	H47	1.081801
C22	H48	1.082244
C23	C24	1.389561
C23	C25	1.386737
C24	C26	1.385932
C24	H49	1.082519
C25	H50	1.082048
C25	C27	1.386518
C26	H51	1.081956
C26	C28	1.387295
C27	C28	1.386824
C27	H52	1.081982
C28	H53	1.081441

Total SCF energy

	Value	Units
Total Energy	-1210.08318182	Eh
Nuclear Repulsion	2382.09318335	Eh
Electronic Energy	-3592.17636517	Eh
One Electron Energy	-6375.07492154	Eh
Two Electron Energy	2782.89855637	Eh
Potential Energy	-2414.85033000	Eh
Kinetic Energy	1204.76714817	Eh
Virial Ratio	2.00441250
Dispersion correction	-0.024065198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.95393	-25.37070	1.58323
y	28.91221	-29.10837	-0.19615
z	5.32564	-5.29688	0.02876
μ [Debye]			4.05568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08318182	Eh
Final Single Point Energy	-1210.10724702
Nuclear Repulsion	2382.09318335	Eh
Dispersion correction	-0.024065198	Eh

Report data

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