Phenothrin_RR_CONF4_gas

Title:	Phenothrin_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461596
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF4_gas
O	0.733808	-2.612793	-1.070034
O	0.275429	-2.310599	1.099409
O	2.735399	1.957832	-0.651149
C	-2.692242	-2.019213	0.106630
C	-2.070108	-0.664569	0.206734
C	-1.356220	-1.752514	-0.565514
C	-3.847042	-2.228172	-0.843697
C	-2.777131	-2.876562	1.344869
C	-2.549186	0.539645	-0.517375
C	-0.065608	-2.251522	-0.051238
C	-3.684222	1.194051	-0.272887
C	-4.039148	2.433955	-1.035641
C	-4.670012	0.782167	0.777113
C	2.082418	-2.909006	-0.755968
C	2.877813	-1.682404	-0.391222
C	2.435707	-0.411869	-0.724938
C	4.090040	-1.827738	0.275158
C	3.176198	0.700410	-0.349919
C	4.843870	-0.714091	0.604786
C	4.385437	0.561455	0.308917
C	1.520479	2.365705	-0.183587
C	0.916476	3.417678	-0.860916
C	0.909103	1.809915	0.935496
C	-0.293465	3.920820	-0.409833
C	-0.303573	2.323665	1.369908
C	-0.911584	3.376971	0.706034
H	-1.606212	-0.460213	1.169552
H	-1.404110	-1.675776	-1.646451
H	-4.795734	-2.003248	-0.352751
H	-3.884883	-3.267540	-1.174530
H	-3.778199	-1.594216	-1.726575
H	-1.960801	-2.699432	2.040063
H	-2.775226	-3.937064	1.086072
H	-3.714157	-2.671061	1.867357
H	-1.877533	0.941554	-1.270570
H	-4.169084	3.286230	-0.363070
H	-4.985839	2.312859	-1.568506
H	-3.271861	2.696835	-1.762602
H	-4.366168	-0.113314	1.315574
H	-5.654970	0.597653	0.340877
H	-4.803470	1.582068	1.510550
H	2.486476	-3.365972	-1.661016
H	2.146770	-3.646355	0.048216
H	1.505666	-0.267109	-1.260178
H	4.442002	-2.815487	0.547346
H	5.785298	-0.835800	1.123860
H	4.951154	1.439685	0.589580
H	1.403282	3.838474	-1.730983
H	1.364580	0.985794	1.468809
H	-0.756718	4.742192	-0.940854
H	-0.777186	1.887379	2.239769
H	-1.860268	3.764730	1.050802

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	C10	1.344443
O1	C14	1.416026
O2	C10	1.201576
O3	C21	1.364187
O3	C18	1.366072
C4	C5	1.494032
C4	C8	1.508472
C4	C6	1.519164
C4	C7	1.510082
C5	H27	1.088108
C5	C6	1.513151
C5	C9	1.484581
C6	H28	1.084715
C6	C10	1.476201
C7	H31	1.089088
C7	H29	1.091620
C7	H30	1.091407
C8	H34	1.092356
C8	H33	1.091624
C8	H32	1.086768
C9	C11	1.332790
C9	H35	1.086256
C11	C13	1.497975
C11	C12	1.498375
C12	H38	1.089177
C12	H36	1.093439
C12	H37	1.093084
C13	H39	1.088185
C13	H41	1.093427
C13	H40	1.092927
C14	H43	1.092949
C14	C15	1.506733
C14	H42	1.091418
C15	C16	1.386031
C15	C17	1.390927
C16	H44	1.082780
C16	C18	1.387851
C17	H45	1.083334
C17	C19	1.384602
C18	C20	1.384064
C19	H46	1.081914
C19	C20	1.387342
C20	H47	1.081709
C21	C23	1.391054
C21	C22	1.389331
C22	H48	1.082158
C22	C24	1.385852
C23	H49	1.082154
C23	C25	1.386808
C24	H50	1.082238
C24	C26	1.386723
C25	H51	1.082272
C25	C26	1.385590
C26	H52	1.081306

Total SCF energy

	Value	Units
Total Energy	-1117.84486305	Eh
Nuclear Repulsion	2369.98263623	Eh
Electronic Energy	-3487.82749928	Eh
One Electron Energy	-6228.76683304	Eh
Two Electron Energy	2740.93933376	Eh
Potential Energy	-2230.71263755	Eh
Kinetic Energy	1112.86777450	Eh
Virial Ratio	2.00447231
Dispersion correction	-0.030292955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.51113	29.98834	-0.52279
y	-1.26832	1.09593	-0.17239
z	1.77450	-2.05153	-0.27703
μ [Debye]			1.56641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84486305	Eh
Final Single Point Energy	-1117.87515601
Nuclear Repulsion	2369.98263623	Eh
Dispersion correction	-0.030292955	Eh

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