Cyphenothrin_RR_CONF58_gas

Title:	Cyphenothrin_RR_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420666
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_CONF58_gas
O	-0.933259	0.962180	1.344617
O	-0.804228	2.223273	-0.497803
O	-1.940379	-3.540475	-0.930705
N	-3.307873	0.158792	3.488319
C	2.189091	1.227801	-0.412286
C	2.109139	2.641843	0.076740
C	1.191819	1.593301	0.673412
C	1.713613	0.928590	-1.812819
C	3.334808	0.344055	0.021011
C	3.145270	3.257913	0.926060
C	-0.255381	1.654937	0.405129
C	3.686652	4.469213	0.778011
C	3.337744	5.437232	-0.311048
C	4.727945	4.964363	1.737242
C	-2.336510	0.876588	1.169914
C	-2.728012	-0.126196	0.108984
C	-2.868639	0.474323	2.475100
C	-2.108282	-1.367621	0.078361
C	-3.724293	0.185211	-0.802701
C	-2.493860	-2.297076	-0.876848
C	-4.115935	-0.760361	-1.737927
C	-3.501981	-2.000399	-1.784423
C	-0.587978	-3.668960	-0.777980
C	-0.121855	-4.646591	0.087324
C	0.300332	-2.883377	-1.502164
C	1.244590	-4.842153	0.223491
C	1.663137	-3.087005	-1.353879
C	2.141841	-4.062550	-0.490434
H	1.602489	3.310711	-0.610235
H	1.444431	1.233855	1.664758
H	0.943184	1.613185	-2.158430
H	2.554452	0.996789	-2.505306
H	1.312700	-0.084631	-1.875749
H	4.206920	0.513233	-0.612601
H	3.641427	0.516268	1.051329
H	3.053327	-0.706903	-0.063446
H	3.492193	2.658333	1.762448
H	2.973430	6.376570	0.111070
H	4.224085	5.686235	-0.899127
H	2.581524	5.071324	-1.000925
H	5.659615	5.202331	1.218187
H	4.401962	5.884690	2.228045
H	4.953596	4.234054	2.513038
H	-2.758371	1.855795	0.919164
H	-1.335632	-1.614664	0.796433
H	-4.191789	1.161137	-0.787062
H	-4.894719	-0.523296	-2.450011
H	-3.794655	-2.740251	-2.517522
H	-0.828167	-5.249303	0.642759
H	-0.069258	-2.127183	-2.183520
H	1.607121	-5.606407	0.897907
H	2.354969	-2.482196	-1.926168
H	3.206467	-4.218309	-0.380897

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	1.416672
O1	C11	1.349840
O2	C11	1.199802
O3	C20	1.362088
O3	C23	1.367049
N4	C17	1.148520
C5	C6	1.498350
C5	C9	1.510437
C5	C8	1.509006
C5	C7	1.518842
C6	C10	1.474603
C6	H29	1.084441
C6	C7	1.515564
C7	C11	1.473147
C7	H30	1.084334
C8	H33	1.091471
C8	H32	1.091421
C8	H31	1.087050
C9	H35	1.088682
C9	H36	1.091273
C9	H34	1.091176
C10	H37	1.086000
C10	C12	1.335013
C12	C13	1.498281
C12	C14	1.499863
C13	H39	1.092447
C13	H40	1.087055
C13	H38	1.092366
C14	H41	1.092729
C14	H43	1.089096
C14	H42	1.092774
C15	H44	1.095303
C15	C17	1.465772
C15	C16	1.511430
C16	C19	1.385900
C16	C18	1.387854
C18	C20	1.387437
C18	H45	1.083349
C19	H46	1.082233
C19	C21	1.386412
C20	C22	1.388531
C21	H47	1.081558
C21	C22	1.384484
C22	H48	1.081884
C23	C24	1.386284
C23	C25	1.389488
C24	C26	1.387068
C24	H49	1.081964
C25	H50	1.082900
C25	C27	1.385890
C26	H51	1.081827
C26	C28	1.386553
C27	H52	1.082562
C27	C28	1.387942
C28	H53	1.081521

Total SCF energy

	Value	Units
Total Energy	-1210.08258105	Eh
Nuclear Repulsion	2524.53420821	Eh
Electronic Energy	-3734.61678925	Eh
One Electron Energy	-6659.78566737	Eh
Two Electron Energy	2925.16887811	Eh
Potential Energy	-2414.85873055	Eh
Kinetic Energy	1204.77614950	Eh
Virial Ratio	2.00440450
Dispersion correction	-0.027339549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.84410	-32.47559	1.36852
y	19.82311	-19.56389	0.25923
z	-6.02014	4.89819	-1.12195
μ [Debye]			4.54606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08258105	Eh
Final Single Point Energy	-1210.1099206
Nuclear Repulsion	2524.53420821	Eh
Dispersion correction	-0.027339549	Eh

Report data

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