Phenothrin_RR_CONF810_gas

Title:	Phenothrin_RR_CONF810_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410697
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_CONF810_gas
O	0.090379	-2.183046	-1.240391
O	-0.326909	-2.878899	0.845065
O	2.200746	2.598261	-0.936305
C	-3.173788	-3.446266	-0.343592
C	-3.188851	-2.161888	0.427416
C	-2.138038	-2.373516	-0.633869
C	-4.216230	-3.651640	-1.415493
C	-2.792714	-4.719345	0.370060
C	-4.231814	-1.124251	0.229735
C	-0.722420	-2.514798	-0.231331
C	-5.344301	-1.015738	0.956756
C	-6.329015	0.088657	0.720050
C	-5.698249	-1.962537	2.062769
C	1.493590	-2.184578	-0.977579
C	1.915973	-0.946007	-0.239078
C	1.920327	0.275351	-0.902226
C	2.283452	-1.000093	1.099034
C	2.279003	1.434493	-0.231511
C	2.648443	0.162086	1.760611
C	2.644793	1.384746	1.108928
C	3.037322	3.636358	-0.648358
C	4.407908	3.458378	-0.501868
C	2.479380	4.903264	-0.562527
C	5.213092	4.559981	-0.259161
C	3.297968	5.998196	-0.329504
C	4.665179	5.832117	-0.170499
H	-2.803235	-2.246670	1.439700
H	-2.283556	-1.842116	-1.568278
H	-3.875063	-4.384729	-2.148463
H	-4.455677	-2.731514	-1.947219
H	-5.144694	-4.022800	-0.977285
H	-3.687043	-5.178796	0.796140
H	-2.084279	-4.555893	1.178020
H	-2.353624	-5.440580	-0.322409
H	-4.056603	-0.394106	-0.555213
H	-7.318049	-0.309531	0.479945
H	-6.023235	0.743370	-0.095182
H	-6.450035	0.704058	1.615199
H	-4.992489	-2.785056	2.160852
H	-6.689070	-2.393196	1.899098
H	-5.742832	-1.441223	3.022459
H	1.957443	-2.221906	-1.963470
H	1.785508	-3.083107	-0.431064
H	1.636854	0.337614	-1.946181
H	2.263782	-1.944516	1.625426
H	2.925619	0.121690	2.805645
H	2.917172	2.286053	1.642300
H	4.842685	2.469993	-0.579187
H	1.410902	5.023473	-0.683489
H	6.279977	4.420305	-0.145031
H	2.859853	6.985382	-0.265258
H	5.300623	6.686883	0.017248

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	1.427611
O1	C10	1.337499
O2	C10	1.203174
O3	C21	1.363972
O3	C18	1.362797
C4	C6	1.519155
C4	C7	1.509250
C4	C8	1.508392
C4	C5	1.498101
C5	C6	1.508416
C5	C9	1.484433
C5	H27	1.086557
C6	H28	1.084750
C6	C10	1.478503
C7	H29	1.091357
C7	H30	1.089357
C7	H31	1.091710
C8	H33	1.086920
C8	H32	1.092000
C8	H34	1.092013
C9	H35	1.086257
C9	C11	1.333402
C11	C12	1.498459
C11	C13	1.498323
C12	H38	1.093003
C12	H36	1.092883
C12	H37	1.089382
C13	H41	1.093051
C13	H39	1.088235
C13	H40	1.092695
C14	C15	1.502614
C14	H43	1.091444
C14	H42	1.090199
C15	C16	1.389784
C15	C17	1.388708
C16	C18	1.386404
C16	H44	1.083548
C17	H45	1.081393
C17	C19	1.386204
C18	C20	1.390343
C19	C20	1.385497
C19	H46	1.081922
C20	H47	1.082142
C21	C22	1.389835
C21	C23	1.386981
C22	H48	1.082550
C22	C24	1.385914
C23	C25	1.386817
C23	H49	1.082001
C24	H50	1.082025
C24	C26	1.387948
C25	H51	1.081947
C25	C26	1.386409
C26	H52	1.081510

Total SCF energy

	Value	Units
Total Energy	-1117.84743584	Eh
Nuclear Repulsion	2158.35628698	Eh
Electronic Energy	-3276.20372282	Eh
One Electron Energy	-5805.63732602	Eh
Two Electron Energy	2529.43360320	Eh
Potential Energy	-2230.71061557	Eh
Kinetic Energy	1112.86317973	Eh
Virial Ratio	2.00447877
Dispersion correction	-0.023199749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.85645	31.72795	-0.12849
y	-14.35739	14.57339	0.21600
z	4.77308	-4.87137	-0.09829
μ [Debye]			0.68594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84743584	Eh
Final Single Point Energy	-1117.87063559
Nuclear Repulsion	2158.35628698	Eh
Dispersion correction	-0.023199749	Eh

Report data

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