Phenothrin_RR_CONF54_gas

Title:	Phenothrin_RR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461629
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_CONF54_gas
O	0.311273	-1.986213	1.070032
O	-0.393065	-2.152380	-1.052944
O	3.366726	1.688355	-0.709720
C	-2.139877	0.309498	-0.060432
C	-2.977265	-0.916285	-0.269942
C	-1.725332	-1.007037	0.574398
C	-2.599863	1.387163	0.892477
C	-1.375369	0.862565	-1.238130
C	-4.296500	-1.106712	0.358251
C	-0.564918	-1.773611	0.073892
C	-5.374344	-1.670135	-0.192780
C	-6.651251	-1.798397	0.583703
C	-5.440502	-2.219556	-1.585685
C	1.516173	-2.664273	0.768769
C	2.640575	-1.742278	0.370567
C	2.430255	-0.409047	0.050577
C	3.926926	-2.268664	0.311400
C	3.505068	0.388532	-0.326524
C	4.989086	-1.466687	-0.069954
C	4.788814	-0.133384	-0.385766
C	2.330964	2.458423	-0.273940
C	1.692521	3.251489	-1.216992
C	1.957596	2.517854	1.063767
C	0.682684	4.113599	-0.818539
C	0.936769	3.374325	1.446135
C	0.295196	4.174886	0.511385
H	-2.857069	-1.359194	-1.252117
H	-1.860670	-1.054989	1.649419
H	-3.076956	0.992559	1.788581
H	-3.315662	2.049350	0.402165
H	-1.749674	1.992886	1.210329
H	-1.998415	1.581035	-1.773981
H	-1.072015	0.094713	-1.946161
H	-0.481071	1.395251	-0.908664
H	-4.390826	-0.756437	1.381960
H	-7.472221	-1.281745	0.079953
H	-6.564866	-1.387634	1.588988
H	-6.952421	-2.845216	0.674521
H	-6.215777	-1.709805	-2.162948
H	-5.712703	-3.277728	-1.568547
H	-4.508317	-2.130290	-2.138024
H	1.356543	-3.409153	-0.014777
H	1.788380	-3.194983	1.682647
H	1.437718	0.017587	0.089493
H	4.099389	-3.308311	0.563436
H	5.987947	-1.880052	-0.114865
H	5.613077	0.501254	-0.682301
H	1.995918	3.191868	-2.253858
H	2.462249	1.907475	1.801628
H	0.189870	4.731960	-1.557040
H	0.648575	3.421655	2.488172
H	-0.497454	4.843329	0.818965

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	1.415030
O1	C10	1.343579
O2	C10	1.201149
O3	C18	1.362174
O3	C21	1.362245
C4	C6	1.519250
C4	C8	1.509082
C4	C5	1.499219
C4	C7	1.510293
C5	C6	1.512773
C5	H27	1.084105
C5	C9	1.473523
C6	C10	1.478074
C6	H28	1.084567
C7	H30	1.091451
C7	H31	1.091216
C7	H29	1.089189
C8	H34	1.091820
C8	H33	1.087625
C8	H32	1.091568
C9	C11	1.335226
C9	H35	1.086080
C11	C13	1.498808
C11	C12	1.499956
C12	H37	1.089397
C12	H36	1.093017
C12	H38	1.093061
C13	H39	1.092763
C13	H40	1.092756
C13	H41	1.087205
C14	H43	1.091294
C14	C15	1.507620
C14	H42	1.092828
C15	C17	1.391144
C15	C16	1.387131
C16	C18	1.390525
C16	H44	1.081046
C17	H45	1.083573
C17	C19	1.384479
C18	C20	1.387051
C19	C20	1.384754
C19	H46	1.081948
C20	H47	1.081715
C21	C23	1.390106
C21	C22	1.387772
C22	H48	1.081987
C22	C24	1.386279
C23	C25	1.386303
C23	H49	1.082440
C24	H50	1.081952
C24	C26	1.386579
C25	C26	1.387902
C25	H51	1.082191
C26	H52	1.081534

Total SCF energy

	Value	Units
Total Energy	-1117.84744843	Eh
Nuclear Repulsion	2297.27056493	Eh
Electronic Energy	-3415.11801337	Eh
One Electron Energy	-6083.10602803	Eh
Two Electron Energy	2667.98801467	Eh
Potential Energy	-2230.69232845	Eh
Kinetic Energy	1112.84488002	Eh
Virial Ratio	2.00449530
Dispersion correction	-0.027097753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.16696	30.77408	-0.39289
y	-1.12904	1.34786	0.21882
z	0.15508	0.48482	0.63990
μ [Debye]			1.98799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84744843	Eh
Final Single Point Energy	-1117.87454619
Nuclear Repulsion	2297.27056493	Eh
Dispersion correction	-0.027097753	Eh

Report data

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