Phenothrin_RR_CONF52_gas

Title:	Phenothrin_RR_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417555
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF52_gas
O	0.314365	-2.071082	0.838655
O	-0.463225	-1.991519	-1.263820
O	3.444129	1.686351	-0.693350
C	-2.185233	0.322132	0.016677
C	-3.022797	-0.891669	-0.251576
C	-1.731348	-1.035706	0.524780
C	-2.609723	1.313947	1.073447
C	-1.478744	0.978303	-1.144839
C	-4.309566	-1.145948	0.419700
C	-0.592735	-1.744617	-0.094564
C	-5.403330	-1.687873	-0.121307
C	-6.642128	-1.892030	0.699443
C	-5.523157	-2.141840	-1.544645
C	1.508125	-2.716608	0.427146
C	2.661761	-1.760337	0.276482
C	2.471718	-0.438114	-0.101884
C	3.953285	-2.235707	0.475934
C	3.568822	0.395950	-0.272770
C	5.041645	-1.399507	0.287127
C	4.858751	-0.076991	-0.080035
C	2.377454	2.447117	-0.317824
C	1.809140	3.263405	-1.285764
C	1.904682	2.472317	0.989230
C	0.773600	4.117934	-0.940422
C	0.861937	3.324826	1.318034
C	0.291666	4.150349	0.359331
H	-2.944443	-1.254819	-1.270006
H	-1.815177	-1.172892	1.597167
H	-1.752563	1.909259	1.391827
H	-3.030723	0.843384	1.961042
H	-3.361046	1.998269	0.675397
H	-1.225797	0.279229	-1.938333
H	-0.561080	1.471368	-0.817090
H	-2.121590	1.749086	-1.573971
H	-4.362216	-0.869017	1.468514
H	-6.920953	-2.948503	0.733299
H	-7.493474	-1.360129	0.266982
H	-6.518457	-1.546737	1.725286
H	-6.349104	-1.627884	-2.042860
H	-5.751274	-3.209919	-1.588656
H	-4.627094	-1.973526	-2.137235
H	1.350102	-3.258019	-0.508461
H	1.737618	-3.448665	1.202865
H	1.478691	-0.047484	-0.278600
H	4.110883	-3.263881	0.778768
H	6.044008	-1.775924	0.442429
H	5.700983	0.587019	-0.221497
H	2.187399	3.229050	-2.298879
H	2.350492	1.839882	1.746078
H	0.335672	4.754673	-1.697694
H	0.500185	3.348992	2.337802
H	-0.519760	4.814346	0.624582

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	1.418135
O1	C10	1.341755
O2	C10	1.202037
O3	C18	1.362927
O3	C21	1.362931
C4	C6	1.519179
C4	C8	1.509572
C4	C5	1.498928
C4	C7	1.510183
C5	C6	1.513709
C5	H27	1.084074
C5	C9	1.473446
C6	C10	1.477356
C6	H28	1.084371
C7	H30	1.089264
C7	H29	1.091094
C7	H31	1.091433
C8	H33	1.092080
C8	H32	1.087345
C8	H34	1.091564
C9	C11	1.335175
C9	H35	1.086036
C11	C13	1.498778
C11	C12	1.499977
C12	H38	1.089438
C12	H37	1.093038
C12	H36	1.093172
C13	H39	1.092958
C13	H40	1.093054
C13	H41	1.087392
C14	H43	1.091015
C14	C15	1.505998
C14	H42	1.092455
C15	C16	1.388363
C15	C17	1.390608
C16	C18	1.388705
C16	H44	1.081630
C17	H45	1.083369
C17	C19	1.385426
C18	C20	1.387349
C19	C20	1.384668
C19	H46	1.081915
C20	H47	1.081793
C21	C22	1.387881
C21	C23	1.390158
C22	H48	1.081971
C22	C24	1.386299
C23	C25	1.386435
C23	H49	1.082377
C24	H50	1.081979
C24	C26	1.386603
C25	C26	1.387735
C25	H51	1.082301
C26	H52	1.081509

Total SCF energy

	Value	Units
Total Energy	-1117.84785247	Eh
Nuclear Repulsion	2293.23268282	Eh
Electronic Energy	-3411.08053528	Eh
One Electron Energy	-6075.02248293	Eh
Two Electron Energy	2663.94194764	Eh
Potential Energy	-2230.69468452	Eh
Kinetic Energy	1112.84683206	Eh
Virial Ratio	2.00449390
Dispersion correction	-0.027004295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.56664	31.20227	-0.36437
y	-1.22506	1.35602	0.13096
z	1.13750	-0.48565	0.65185
μ [Debye]			1.92713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84785247	Eh
Final Single Point Energy	-1117.87485676
Nuclear Repulsion	2293.23268282	Eh
Dispersion correction	-0.027004295	Eh

Report data

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