Phenothrin_RR_CONF533_gas

Title:	Phenothrin_RR_CONF533_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417552
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF533_gas
O	-0.129610	-1.780466	1.502680
O	-0.497166	-2.987907	-0.347242
O	3.509245	2.165597	1.017085
C	-3.028993	-1.139614	-0.512402
C	-3.410924	-2.501960	-0.020776
C	-2.287403	-1.764772	0.659514
C	-3.918745	0.029232	-0.166221
C	-2.368951	-1.007047	-1.862865
C	-4.672654	-2.760938	0.720332
C	-0.899981	-2.256312	0.519895
C	-5.868240	-2.917307	0.151147
C	-7.093700	-3.200477	0.965927
C	-6.087491	-2.831320	-1.328457
C	1.264093	-2.096877	1.467301
C	2.022116	-1.116956	0.617138
C	2.414485	0.099401	1.162752
C	2.309664	-1.393364	-0.714847
C	3.099931	1.025690	0.391918
C	2.993032	-0.460448	-1.479458
C	3.395885	0.749687	-0.937468
C	3.537870	3.350156	0.341324
C	2.497060	3.756954	-0.485220
C	4.631190	4.177021	0.554237
C	2.564135	4.997102	-1.100605
C	4.679976	5.419174	-0.059421
C	3.652357	5.832689	-0.893459
H	-3.070393	-3.315701	-0.656492
H	-2.509787	-1.319240	1.623412
H	-4.369865	-0.067057	0.820272
H	-4.733873	0.116471	-0.887652
H	-3.353126	0.962197	-0.189098
H	-1.774409	-1.876152	-2.131999
H	-1.717634	-0.131566	-1.896241
H	-3.134490	-0.874410	-2.630543
H	-4.599686	-2.844376	1.800985
H	-7.849895	-2.425256	0.819847
H	-6.873544	-3.258111	2.030937
H	-7.555068	-4.144820	0.667402
H	-6.479034	-3.774598	-1.717118
H	-5.178973	-2.595395	-1.879013
H	-6.831711	-2.067384	-1.566232
H	1.419491	-3.119375	1.120788
H	1.591211	-2.035310	2.505086
H	2.197624	0.333920	2.198143
H	1.994247	-2.330897	-1.151334
H	3.223685	-0.678375	-2.513812
H	3.940592	1.463784	-1.541347
H	1.640228	3.114682	-0.643506
H	5.430935	3.845628	1.203363
H	1.752931	5.313229	-1.743170
H	5.532765	6.062945	0.110999
H	3.695877	6.799979	-1.375072

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	C14	1.429607
O1	C10	1.336326
O2	C10	1.203918
O3	C21	1.364057
O3	C18	1.362997
C4	C6	1.521238
C4	C7	1.509205
C4	C8	1.508966
C4	C5	1.497850
C5	H27	1.087323
C5	C9	1.486026
C5	C6	1.506167
C6	C10	1.478528
C6	H28	1.084921
C7	H31	1.091271
C7	H29	1.089013
C7	H30	1.092020
C8	H33	1.091694
C8	H32	1.086856
C8	H34	1.092233
C9	C11	1.333360
C9	H35	1.086323
C11	C12	1.498601
C11	C13	1.498230
C12	H37	1.089053
C12	H36	1.092766
C12	H38	1.092594
C13	H40	1.088199
C13	H39	1.092766
C13	H41	1.092702
C14	C15	1.502538
C14	H43	1.089860
C14	H42	1.090744
C15	C16	1.389666
C15	C17	1.390421
C16	H44	1.083542
C16	C18	1.386374
C17	C19	1.386346
C17	H45	1.081192
C18	C20	1.389616
C19	C20	1.385810
C19	H46	1.081934
C20	H47	1.082271
C21	C23	1.387223
C21	C22	1.389944
C22	C24	1.386061
C22	H48	1.082464
C23	C25	1.386326
C23	H49	1.082025
C24	C26	1.387567
C24	H50	1.082071
C25	H51	1.082004
C25	C26	1.386584
C26	H52	1.081432

Total SCF energy

	Value	Units
Total Energy	-1117.84755472	Eh
Nuclear Repulsion	2170.85322884	Eh
Electronic Energy	-3288.70078356	Eh
One Electron Energy	-5830.44674871	Eh
Two Electron Energy	2541.74596515	Eh
Potential Energy	-2230.70820293	Eh
Kinetic Energy	1112.86064821	Eh
Virial Ratio	2.00448116
Dispersion correction	-0.023856932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.33420	34.88977	-0.44443
y	-8.15294	8.67112	0.51817
z	-7.32288	7.18559	-0.13729
μ [Debye]			1.76993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84755472	Eh
Final Single Point Energy	-1117.87141165
Nuclear Repulsion	2170.85322884	Eh
Dispersion correction	-0.023856932	Eh

Report data

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