Phenothrin_RR_CONF38_gas

Title:	Phenothrin_RR_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461588
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_CONF38_gas
O	0.196985	-2.544029	0.363610
O	0.712251	-2.335631	-1.799357
O	2.423141	1.933571	1.253038
C	-2.730939	-2.567209	-0.666035
C	-2.364963	-1.278678	0.002692
C	-1.493673	-1.817106	-1.120812
C	-3.867988	-2.606854	-1.660278
C	-2.616592	-3.848708	0.125051
C	-3.123469	-0.024914	-0.169787
C	-0.096980	-2.258580	-0.915611
C	-3.031848	1.063868	0.598644
C	-3.897814	2.260114	0.341375
C	-2.094258	1.218972	1.756381
C	1.556437	-2.848353	0.649398
C	2.446737	-1.644259	0.507567
C	2.024053	-0.407364	0.977515
C	3.694457	-1.756590	-0.091450
C	2.831962	0.706185	0.809607
C	4.511601	-0.644909	-0.219022
C	4.079282	0.597746	0.216387
C	1.393621	2.566091	0.625113
C	0.776351	2.092847	-0.527351
C	0.979373	3.765017	1.197849
C	-0.258558	2.825353	-1.092552
C	-0.046485	4.487642	0.614234
C	-0.673289	4.023759	-0.534988
H	-1.932801	-1.414699	0.986785
H	-1.601364	-1.326777	-2.081757
H	-3.770155	-3.477188	-2.311014
H	-3.904622	-1.728843	-2.303741
H	-4.827921	-2.682186	-1.146231
H	-2.378840	-4.690533	-0.528259
H	-3.570861	-4.066835	0.607742
H	-1.859220	-3.803349	0.903261
H	-3.827978	0.006296	-0.994987
H	-4.539175	2.469606	1.201634
H	-4.540218	2.125717	-0.528392
H	-3.288617	3.152595	0.181752
H	-1.440347	2.079151	1.596341
H	-1.457045	0.353016	1.922663
H	-2.645347	1.410258	2.680739
H	1.915883	-3.663524	0.017396
H	1.547351	-3.202412	1.681359
H	1.054839	-0.294925	1.449205
H	4.021633	-2.713635	-0.477424
H	5.481140	-0.738984	-0.689448
H	4.695271	1.478728	0.094497
H	1.086769	1.166725	-0.992009
H	1.470717	4.123326	2.092981
H	-0.741791	2.445107	-1.982522
H	-0.357608	5.421824	1.063451
H	-1.473136	4.591932	-0.990320

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	1.422110
O1	C10	1.343243
O2	C10	1.200749
O3	C21	1.361721
O3	C18	1.367568
C4	C5	1.497146
C4	C8	1.510342
C4	C6	1.516675
C4	C7	1.510950
C5	C9	1.475468
C5	H27	1.083377
C5	C6	1.520300
C6	H28	1.084175
C6	C10	1.479107
C7	H29	1.091105
C7	H30	1.089169
C7	H31	1.091508
C8	H33	1.091421
C8	H32	1.091792
C8	H34	1.086867
C9	C11	1.335787
C9	H35	1.085478
C11	C13	1.497828
C11	C12	1.499029
C12	H38	1.092302
C12	H37	1.089605
C12	H36	1.093287
C13	H39	1.092300
C13	H40	1.087920
C13	H41	1.093036
C14	H42	1.092306
C14	C15	1.504192
C14	H43	1.091047
C15	C16	1.389036
C15	C17	1.388613
C16	H44	1.083748
C16	C18	1.385966
C17	H45	1.082569
C17	C19	1.385581
C18	C20	1.385452
C19	H46	1.081738
C19	C20	1.385883
C20	H47	1.081864
C21	C23	1.391780
C21	C22	1.390380
C22	H48	1.081651
C22	C24	1.388184
C23	H49	1.082158
C23	C25	1.383900
C24	C26	1.385300
C24	H50	1.081734
C25	C26	1.388806
C25	H51	1.082261
C26	H52	1.081621

Total SCF energy

	Value	Units
Total Energy	-1117.84403062	Eh
Nuclear Repulsion	2370.75094547	Eh
Electronic Energy	-3488.59497609	Eh
One Electron Energy	-6230.07837454	Eh
Two Electron Energy	2741.48339846	Eh
Potential Energy	-2230.70538278	Eh
Kinetic Energy	1112.86135216	Eh
Virial Ratio	2.00447736
Dispersion correction	-0.029865167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.32263	24.84586	-0.47677
y	-2.61262	2.41945	-0.19317
z	0.27022	0.15226	0.42248
μ [Debye]			1.69199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84403062	Eh
Final Single Point Energy	-1117.87389579
Nuclear Repulsion	2370.75094547	Eh
Dispersion correction	-0.029865167	Eh

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