Phenothrin_RR_CONF11_gas

Title:	Phenothrin_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461496
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_CONF11_gas
O	0.745680	-2.627971	-1.049608
O	0.303815	-2.308627	1.120226
O	2.676688	1.987258	-0.669424
C	-2.674313	-2.031223	0.185579
C	-2.049443	-0.673852	0.190223
C	-1.357428	-1.808570	-0.535232
C	-3.858824	-2.287391	-0.715282
C	-2.726694	-2.816783	1.473058
C	-2.546482	0.484482	-0.593924
C	-0.051850	-2.273860	-0.026587
C	-3.657015	1.175378	-0.338709
C	-4.029611	2.372383	-1.159244
C	-4.593528	0.852694	0.784996
C	2.102126	-2.895407	-0.746312
C	2.887262	-1.651711	-0.417909
C	2.404737	-0.388651	-0.721491
C	4.137440	-1.776912	0.179412
C	3.148024	0.736059	-0.389550
C	4.888900	-0.651196	0.469620
C	4.394649	0.616813	0.199685
C	1.463066	2.367471	-0.175332
C	0.914656	1.831492	0.984936
C	0.796270	3.371536	-0.866373
C	-0.299963	2.316412	1.446675
C	-0.414058	3.847559	-0.387776
C	-0.970457	3.322228	0.768763
H	-1.561869	-0.411833	1.126922
H	-1.431200	-1.790392	-1.617238
H	-3.922761	-3.346826	-0.969666
H	-3.808232	-1.718927	-1.642876
H	-4.788375	-2.010885	-0.213970
H	-3.658637	-2.594671	1.998102
H	-1.901691	-2.589004	2.142543
H	-2.712300	-3.890252	1.275770
H	-1.909051	0.820711	-1.406727
H	-5.016586	2.250873	-1.612766
H	-3.310653	2.560006	-1.955447
H	-4.081969	3.270814	-0.538142
H	-5.602213	0.657595	0.411890
H	-4.677033	1.702429	1.468166
H	-4.276982	-0.010824	1.367135
H	2.502710	-3.364214	-1.646599
H	2.187597	-3.615388	0.071394
H	1.444479	-0.258790	-1.204065
H	4.522342	-2.758804	0.426997
H	5.860895	-0.757498	0.932733
H	4.961965	1.504172	0.446627
H	1.422592	1.046165	1.529589
H	1.235530	3.777784	-1.768240
H	-0.722365	1.898787	2.351522
H	-0.926886	4.631825	-0.929393
H	-1.919253	3.689040	1.135918

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	1.344627
O1	C14	1.415435
O2	C10	1.201202
O3	C21	1.364393
O3	C18	1.366011
C4	C5	1.494303
C4	C8	1.509122
C4	C6	1.517672
C4	C7	1.510046
C5	H27	1.088020
C5	C6	1.514184
C5	C9	1.484477
C6	H28	1.084670
C6	C10	1.476397
C7	H30	1.089101
C7	H31	1.091712
C7	H29	1.091422
C8	H32	1.092485
C8	H34	1.091543
C8	H33	1.086611
C9	C11	1.332575
C9	H35	1.086286
C11	C13	1.497963
C11	C12	1.498308
C12	H37	1.089056
C12	H38	1.093475
C12	H36	1.092962
C13	H41	1.088462
C13	H40	1.093501
C13	H39	1.093031
C14	H43	1.092850
C14	C15	1.507006
C14	H42	1.091221
C15	C16	1.385754
C15	C17	1.391191
C16	H44	1.082514
C16	C18	1.388392
C17	H45	1.083310
C17	C19	1.384250
C18	C20	1.384013
C19	H46	1.081919
C19	C20	1.387442
C20	H47	1.081773
C21	C23	1.389353
C21	C22	1.390773
C22	H48	1.082305
C22	C24	1.386957
C23	H49	1.082290
C23	C25	1.385838
C24	H50	1.082397
C24	C26	1.385927
C25	H51	1.082319
C25	C26	1.386771
C26	H52	1.081466

Total SCF energy

	Value	Units
Total Energy	-1117.84497746	Eh
Nuclear Repulsion	2371.79172079	Eh
Electronic Energy	-3489.63669826	Eh
One Electron Energy	-6232.39379332	Eh
Two Electron Energy	2742.75709506	Eh
Potential Energy	-2230.70811026	Eh
Kinetic Energy	1112.86313280	Eh
Virial Ratio	2.00447660
Dispersion correction	-0.030358135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.19980	29.67535	-0.52445
y	-1.27133	1.11236	-0.15896
z	2.01071	-2.28710	-0.27639
μ [Debye]			1.56006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84497746	Eh
Final Single Point Energy	-1117.8753356
Nuclear Repulsion	2371.79172079	Eh
Dispersion correction	-0.030358135	Eh

Report data

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