Phenothrin_RS_CONF108_gas

Title:	Phenothrin_RS_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417172
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_RS_CONF108_gas
O	-1.962222	0.593983	-1.192453
O	-2.684203	2.423627	-0.137899
O	2.704531	0.965847	0.892973
C	-4.238082	-0.841902	0.312895
C	-2.939435	-1.123342	0.995726
C	-3.346900	0.320674	0.704031
C	-5.495164	-0.989685	1.139060
C	-4.453058	-1.217279	-1.133139
C	-1.821463	-1.831169	0.331283
C	-2.649432	1.226820	-0.232427
C	-0.637439	-2.101001	0.884818
C	0.389438	-2.912851	0.154090
C	-0.222091	-1.627663	2.243971
C	-1.192900	1.405057	-2.066922
C	0.041925	1.961680	-1.412402
C	0.804331	1.171992	-0.559746
C	0.446660	3.260663	-1.690134
C	1.964661	1.689580	-0.002424
C	1.611068	3.764072	-1.133403
C	2.381656	2.979375	-0.290868
C	3.225157	-0.239383	0.540282
C	3.566491	-1.091353	1.585299
C	3.453546	-0.621909	-0.776348
C	4.128832	-2.325982	1.310972
C	4.014096	-1.865280	-1.033971
C	4.352425	-2.723728	0.000037
H	-3.033651	-1.356645	2.052224
H	-3.695568	0.879745	1.564625
H	-5.850859	-2.021582	1.114539
H	-6.294078	-0.351862	0.756720
H	-5.330802	-0.723129	2.183809
H	-3.569231	-1.111142	-1.754378
H	-5.237384	-0.597200	-1.570666
H	-4.782719	-2.256017	-1.198771
H	-2.003614	-2.205821	-0.669643
H	0.048906	-3.201554	-0.839702
H	0.630159	-3.825940	0.704618
H	1.328988	-2.367200	0.044580
H	0.009085	-2.471340	2.899125
H	-0.972915	-1.011814	2.734765
H	0.691673	-1.032875	2.174150
H	-1.797776	2.212846	-2.484958
H	-0.914634	0.737792	-2.884385
H	0.483906	0.164898	-0.314903
H	-0.160955	3.887840	-2.330035
H	1.918473	4.778511	-1.349330
H	3.289193	3.362474	0.156406
H	3.388561	-0.776866	2.605537
H	3.201164	0.037293	-1.596163
H	4.388551	-2.983355	2.130235
H	4.189114	-2.159898	-2.060405
H	4.787158	-3.690902	-0.211838

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	C10	1.339548
O1	C14	1.419293
O2	C10	1.201038
O3	C21	1.359420
O3	C18	1.368551
C4	C6	1.516171
C4	C5	1.493971
C4	C8	1.509350
C4	C7	1.511504
C5	H27	1.086046
C5	C9	1.480664
C5	C6	1.528495
C6	C10	1.478011
C6	H28	1.083860
C7	H29	1.091756
C7	H30	1.091451
C7	H31	1.090673
C8	H32	1.085520
C8	H34	1.091769
C8	H33	1.091373
C9	H35	1.084157
C9	C11	1.334587
C11	C13	1.497952
C11	C12	1.499180
C12	H37	1.093050
C12	H38	1.092008
C12	H36	1.089465
C13	H40	1.088065
C13	H39	1.092914
C13	H41	1.092526
C14	C15	1.504333
C14	H43	1.091293
C14	H42	1.092315
C15	C17	1.388633
C15	C16	1.389925
C16	H44	1.084831
C16	C18	1.387397
C17	C19	1.385358
C17	H45	1.082599
C18	C20	1.385877
C19	H46	1.081762
C19	C20	1.385432
C20	H47	1.081870
C21	C23	1.389965
C21	C22	1.390835
C22	H48	1.082334
C22	C24	1.384121
C23	H49	1.081823
C23	C25	1.388005
C24	H50	1.082028
C24	C26	1.388073
C25	H51	1.082127
C25	C26	1.385847
C26	H52	1.081346

Total SCF energy

	Value	Units
Total Energy	-1117.84152482	Eh
Nuclear Repulsion	2362.69287672	Eh
Electronic Energy	-3480.53440154	Eh
One Electron Energy	-6214.06512037	Eh
Two Electron Energy	2733.53071883	Eh
Potential Energy	-2230.70777128	Eh
Kinetic Energy	1112.86624646	Eh
Virial Ratio	2.00447069
Dispersion correction	-0.029961834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.96616	14.04337	0.07721
y	-16.95358	16.08203	-0.87154
z	2.20071	-2.64416	-0.44345
μ [Debye]			2.49329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84152482	Eh
Final Single Point Energy	-1117.87148665
Nuclear Repulsion	2362.69287672	Eh
Dispersion correction	-0.029961834	Eh

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