Phenothrin_RS_CONF145_gas

Title:	Phenothrin_RS_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410340
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_RS_CONF145_gas
O	-1.644197	1.594728	0.195195
O	-2.900201	0.577500	-1.360333
O	3.363893	1.051034	-0.144788
C	-3.614065	-1.482477	0.851612
C	-2.294605	-1.928027	0.318934
C	-2.494387	-0.471017	0.759535
C	-3.959104	-1.916519	2.258477
C	-4.826694	-1.401092	-0.043371
C	-2.087188	-2.292966	-1.101505
C	-2.411408	0.590037	-0.263783
C	-0.898208	-2.451288	-1.684284
C	-0.790633	-2.871570	-3.118615
C	0.408430	-2.216881	-0.992105
C	-1.260078	2.631869	-0.694484
C	0.214864	2.884378	-0.551170
C	1.093635	1.820344	-0.388100
C	0.712446	4.179045	-0.626702
C	2.456067	2.059638	-0.279771
C	2.078423	4.405284	-0.544507
C	2.957224	3.351720	-0.359721
C	3.086047	-0.039651	0.624292
C	3.591725	-1.257658	0.191479
C	2.382237	0.042752	1.820311
C	3.391135	-2.395408	0.956606
C	2.179204	-1.106268	2.569290
C	2.678008	-2.328969	2.144381
H	-1.679540	-2.485409	1.019976
H	-2.022492	-0.205884	1.698664
H	-4.432079	-2.900237	2.249299
H	-4.654286	-1.216885	2.725330
H	-3.076159	-1.982539	2.896473
H	-5.310093	-2.379114	-0.093536
H	-4.602380	-1.079275	-1.055306
H	-5.552142	-0.697587	0.368610
H	-2.974383	-2.462663	-1.700714
H	-0.230489	-3.805300	-3.214126
H	-0.252841	-2.123841	-3.706226
H	-1.767461	-3.017206	-3.577363
H	0.307413	-1.873112	0.036126
H	0.997824	-1.470225	-1.530793
H	1.015541	-3.125265	-0.976343
H	-1.826428	3.534017	-0.449343
H	-1.504250	2.361986	-1.724121
H	0.717797	0.806216	-0.335528
H	0.033126	5.014021	-0.746068
H	2.462038	5.415079	-0.604511
H	4.022649	3.520144	-0.276916
H	4.141210	-1.304492	-0.739515
H	1.995860	0.991728	2.168269
H	3.789278	-3.341639	0.614570
H	1.632498	-1.038278	3.500775
H	2.517543	-3.219620	2.736503

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	1.419415
O1	C10	1.344871
O2	C10	1.200624
O3	C21	1.363186
O3	C18	1.363690
C4	C8	1.509333
C4	C6	1.511691
C4	C7	1.512188
C4	C5	1.491052
C5	C9	1.481165
C5	H27	1.086480
C5	C6	1.535226
C6	H28	1.083948
C6	C10	1.476449
C7	H31	1.091325
C7	H29	1.091554
C7	H30	1.091200
C8	H34	1.091294
C8	H33	1.085309
C8	H32	1.092116
C9	H35	1.083957
C9	C11	1.333556
C11	C12	1.498504
C11	C13	1.497118
C12	H37	1.092523
C12	H36	1.093040
C12	H38	1.088969
C13	H41	1.092700
C13	H39	1.088871
C13	H40	1.093190
C14	H42	1.093031
C14	H43	1.092066
C14	C15	1.503248
C15	C17	1.389048
C15	C16	1.389604
C16	H44	1.082808
C16	C18	1.387522
C17	H45	1.083009
C17	C19	1.387023
C18	C20	1.388174
C19	H46	1.081872
C19	C20	1.384353
C20	H47	1.081829
C21	C23	1.390180
C21	C22	1.388012
C22	H48	1.082071
C22	C24	1.385688
C23	H49	1.082089
C23	C25	1.386520
C24	H50	1.082063
C24	C26	1.387002
C25	H51	1.082208
C25	C26	1.387210
C26	H52	1.081488

Total SCF energy

	Value	Units
Total Energy	-1117.84276877	Eh
Nuclear Repulsion	2342.20299812	Eh
Electronic Energy	-3460.04576688	Eh
One Electron Energy	-6173.06672287	Eh
Two Electron Energy	2713.02095599	Eh
Potential Energy	-2230.69571871	Eh
Kinetic Energy	1112.85294995	Eh
Virial Ratio	2.00448381
Dispersion correction	-0.028126213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97739	15.13549	0.15810
y	-17.40618	17.27558	-0.13060
z	-0.72600	1.34790	0.62190
μ [Debye]			1.66448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84276877	Eh
Final Single Point Energy	-1117.87089498
Nuclear Repulsion	2342.20299812	Eh
Dispersion correction	-0.028126213	Eh

Report data

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