Phenothrin_RR_CONF449_gas

Title:	Phenothrin_RR_CONF449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461612
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_CONF449_gas
O	-0.281690	-1.470373	-1.824459
O	-1.218333	0.178324	-0.639111
O	3.136430	1.880772	1.401431
C	-2.656499	-2.244409	0.744646
C	-3.595563	-1.552712	-0.195628
C	-2.241778	-1.982858	-0.695448
C	-2.915743	-3.690039	1.091415
C	-2.042678	-1.460658	1.879112
C	-4.818957	-2.208192	-0.727543
C	-1.225530	-0.961237	-1.022641
C	-5.963184	-2.335268	-0.054868
C	-7.165088	-2.987878	-0.666604
C	-6.149648	-1.835575	1.345018
C	0.820204	-0.621208	-2.136488
C	1.793627	-0.538484	-0.994451
C	2.008700	0.661529	-0.334933
C	2.474634	-1.681475	-0.583274
C	2.923261	0.723375	0.709787
C	3.366806	-1.615269	0.472141
C	3.604326	-0.410899	1.119117
C	3.406759	3.031366	0.721978
C	4.097103	3.047204	-0.484539
C	3.002674	4.220788	1.313715
C	4.370773	4.261250	-1.095627
C	3.292082	5.426343	0.695466
C	3.970951	5.454800	-0.514169
H	-3.675579	-0.479932	-0.037027
H	-2.210361	-2.865253	-1.325867
H	-3.630511	-3.763296	1.913740
H	-1.992997	-4.178730	1.408414
H	-3.326110	-4.253800	0.254992
H	-2.684143	-1.532378	2.760080
H	-1.912117	-0.406908	1.647268
H	-1.066494	-1.865634	2.151589
H	-4.770739	-2.590688	-1.743073
H	-8.012634	-2.299018	-0.698174
H	-7.487380	-3.848983	-0.076221
H	-6.974401	-3.329798	-1.682894
H	-6.935658	-1.077016	1.381898
H	-5.245127	-1.398111	1.762940
H	-6.470205	-2.643767	2.006910
H	0.476862	0.372148	-2.430900
H	1.289118	-1.086531	-3.003823
H	1.454357	1.545237	-0.625803
H	2.303334	-2.623454	-1.089135
H	3.894975	-2.504251	0.790133
H	4.307909	-0.346799	1.938509
H	4.424403	2.123904	-0.944324
H	2.466951	4.192548	2.253422
H	4.908598	4.269135	-2.034614
H	2.975388	6.350316	1.161033
H	4.189396	6.397649	-0.996610

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	1.425698
O1	C10	1.339017
O2	C10	1.202392
O3	C21	1.363305
O3	C18	1.365057
C4	C7	1.509073
C4	C6	1.521274
C4	C5	1.498133
C4	C8	1.509323
C5	C9	1.486365
C5	C6	1.505848
C5	H27	1.087389
C6	C10	1.477675
C6	H28	1.084913
C7	H30	1.091223
C7	H29	1.092007
C7	H31	1.088959
C8	H33	1.086824
C8	H34	1.091414
C8	H32	1.092120
C9	C11	1.333377
C9	H35	1.086246
C11	C12	1.498230
C11	C13	1.498046
C12	H38	1.089090
C12	H36	1.092639
C12	H37	1.092669
C13	H39	1.092970
C13	H40	1.088206
C13	H41	1.092718
C14	C15	1.502879
C14	H42	1.091475
C14	H43	1.090264
C15	C16	1.386092
C15	C17	1.392575
C16	H44	1.082978
C16	C18	1.389851
C17	H45	1.082850
C17	C19	1.383566
C18	C20	1.384911
C19	C20	1.387624
C19	H46	1.081837
C20	H47	1.081915
C21	C23	1.388583
C21	C22	1.390147
C22	C24	1.386446
C22	H48	1.082132
C23	C25	1.385407
C23	H49	1.082056
C24	H50	1.082134
C24	C26	1.386547
C25	H51	1.082023
C25	C26	1.387404
C26	H52	1.081403

Total SCF energy

	Value	Units
Total Energy	-1117.84690017	Eh
Nuclear Repulsion	2192.84517516	Eh
Electronic Energy	-3310.69207533	Eh
One Electron Energy	-5874.61460005	Eh
Two Electron Energy	2563.92252472	Eh
Potential Energy	-2230.71719841	Eh
Kinetic Energy	1112.87029824	Eh
Virial Ratio	2.00447186
Dispersion correction	-0.024245405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.35118	31.19888	-0.15230
y	-16.72085	16.06550	-0.65535
z	4.79420	-5.05876	-0.26455
μ [Debye]			1.83762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84690017	Eh
Final Single Point Energy	-1117.87114558
Nuclear Repulsion	2192.84517516	Eh
Dispersion correction	-0.024245405	Eh

Report data

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