Phenothrin_RR_CONF217_gas

Title:	Phenothrin_RR_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461548
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_CONF217_gas
O	-0.205235	-1.803824	-1.690207
O	-0.818145	0.076937	-0.642892
O	3.846174	1.724601	0.605323
C	-2.164220	-2.169597	1.179665
C	-3.182792	-1.322657	0.489608
C	-2.069353	-1.938151	-0.320767
C	-2.532747	-3.572563	1.597313
C	-1.177681	-1.508885	2.111679
C	-4.586080	-1.775731	0.305890
C	-0.995593	-1.089506	-0.877481
C	-5.353596	-1.491592	-0.746933
C	-6.769681	-1.974604	-0.832991
C	-4.881774	-0.673687	-1.910584
C	0.980321	-1.162553	-2.154035
C	1.962073	-0.957402	-1.033915
C	2.449122	0.310638	-0.760367
C	2.361799	-2.036041	-0.250897
C	3.317510	0.506144	0.306366
C	3.236999	-1.834379	0.803095
C	3.712160	-0.564714	1.094002
C	3.096810	2.861487	0.520232
C	3.783612	4.029173	0.214694
C	1.730532	2.894764	0.774494
C	3.101914	5.234029	0.165819
C	1.061159	4.107968	0.711890
C	1.737128	5.280435	0.410067
H	-3.059326	-0.254614	0.653711
H	-2.326066	-2.797439	-0.930534
H	-3.223315	-4.048075	0.900901
H	-3.003489	-3.571822	2.582792
H	-1.641535	-4.199244	1.659489
H	-0.225977	-2.043608	2.123453
H	-1.572481	-1.513883	3.129213
H	-0.973668	-0.474795	1.843546
H	-5.018408	-2.358586	1.114528
H	-7.051021	-2.576688	0.030243
H	-6.923701	-2.579607	-1.730144
H	-7.467913	-1.136635	-0.900363
H	-5.528642	0.195312	-2.054978
H	-4.929747	-1.250907	-2.837600
H	-3.862996	-0.311284	-1.791954
H	0.746142	-0.214398	-2.642999
H	1.381679	-1.840843	-2.907676
H	2.125997	1.150075	-1.363172
H	1.983414	-3.028926	-0.458800
H	3.548357	-2.671155	1.414295
H	4.386037	-0.397936	1.923844
H	4.847474	3.984409	0.021884
H	1.183543	1.990357	1.007700
H	3.642795	6.140805	-0.071117
H	-0.003399	4.129219	0.903785
H	1.205569	6.221276	0.366327

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	1.425450
O1	C10	1.339940
O2	C10	1.202958
O3	C21	1.364293
O3	C18	1.361432
C4	C7	1.509489
C4	C6	1.521139
C4	C8	1.509453
C4	C5	1.493645
C5	H27	1.087607
C5	C9	1.486017
C5	C6	1.508405
C6	H28	1.084478
C6	C10	1.477528
C7	H29	1.089947
C7	H30	1.092139
C7	H31	1.091262
C8	H33	1.091452
C8	H34	1.087593
C8	H32	1.091700
C9	H35	1.086519
C9	C11	1.333511
C11	C13	1.498555
C11	C12	1.498667
C12	H36	1.089417
C12	H37	1.092993
C12	H38	1.092822
C13	H41	1.087804
C13	H39	1.092908
C13	H40	1.093089
C14	C15	1.503527
C14	H42	1.092210
C14	H43	1.090477
C15	C17	1.391532
C15	C16	1.385630
C16	H44	1.082792
C16	C18	1.389331
C17	C19	1.384753
C17	H45	1.082691
C18	C20	1.386671
C19	H46	1.081990
C19	C20	1.386526
C20	H47	1.081926
C21	C23	1.390134
C21	C22	1.388719
C22	H48	1.082119
C22	C24	1.385200
C23	H49	1.082374
C23	C25	1.387027
C24	H50	1.082097
C24	C26	1.387246
C25	H51	1.081924
C25	C26	1.386618
C26	H52	1.081504

Total SCF energy

	Value	Units
Total Energy	-1117.84641687	Eh
Nuclear Repulsion	2255.72053647	Eh
Electronic Energy	-3373.56695334	Eh
One Electron Energy	-6000.32453195	Eh
Two Electron Energy	2626.75757861	Eh
Potential Energy	-2230.70435274	Eh
Kinetic Energy	1112.85793587	Eh
Virial Ratio	2.00448259
Dispersion correction	-0.025525144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.68185	29.18809	-0.49376
y	-12.64370	12.00162	-0.64209
z	2.12101	-2.31063	-0.18962
μ [Debye]			2.11448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84641687	Eh
Final Single Point Energy	-1117.87194202
Nuclear Repulsion	2255.72053647	Eh
Dispersion correction	-0.025525144	Eh

Report data

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