Phenothrin_RR_CONF152_gas

Title:	Phenothrin_RR_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410842
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_CONF152_gas
O	0.482222	-2.477202	-0.303547
O	-0.684754	-2.625056	1.609765
O	2.519317	2.064222	-0.926072
C	-3.117298	-2.892082	-0.379749
C	-3.036324	-1.505162	0.155656
C	-1.798215	-2.140358	-0.451875
C	-3.792742	-3.125402	-1.710195
C	-3.292467	-4.038842	0.585471
C	-3.673699	-0.343922	-0.515849
C	-0.649020	-2.447576	0.420977
C	-3.205320	0.904541	-0.473903
C	-3.914591	2.030270	-1.163381
C	-1.957494	1.290921	0.257444
C	1.726405	-2.623362	0.356438
C	2.629561	-1.460194	0.046127
C	2.120569	-0.214055	-0.291664
C	4.007707	-1.634043	0.130699
C	2.988173	0.844270	-0.528764
C	4.863359	-0.572748	-0.109889
C	4.359717	0.677260	-0.435932
C	1.642524	2.758831	-0.151804
C	0.945433	3.781919	-0.785784
C	1.457854	2.523215	1.205314
C	0.071955	4.571486	-0.057875
C	0.573555	3.320292	1.918405
C	-0.121741	4.345698	1.297744
H	-2.997096	-1.449941	1.240915
H	-1.525427	-1.793918	-1.441954
H	-3.420071	-4.041015	-2.172110
H	-3.625899	-2.309768	-2.413489
H	-4.871262	-3.236728	-1.579995
H	-2.854648	-4.955718	0.186240
H	-4.356560	-4.224482	0.743613
H	-2.841162	-3.845966	1.555459
H	-4.596633	-0.533000	-1.056399
H	-4.808740	1.694094	-1.687014
H	-3.259155	2.516425	-1.890098
H	-4.211719	2.802050	-0.449148
H	-1.234458	1.760398	-0.414600
H	-1.468978	0.451778	0.748013
H	-2.176070	2.037153	1.024393
H	2.182356	-3.553363	0.008263
H	1.581833	-2.711532	1.435530
H	1.053634	-0.057274	-0.388013
H	4.414980	-2.606924	0.378588
H	5.933467	-0.718408	-0.046568
H	5.018089	1.512878	-0.631673
H	1.102342	3.955264	-1.842416
H	1.999394	1.735415	1.711616
H	-0.463467	5.368117	-0.557542
H	0.435177	3.133746	2.975292
H	-0.805938	4.963343	1.863360

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	1.343697
O1	C14	1.415957
O2	C10	1.202494
O3	C18	1.366002
O3	C21	1.360419
C4	C8	1.509103
C4	C5	1.488880
C4	C6	1.519958
C4	C7	1.510215
C5	H27	1.087371
C5	C6	1.518381
C5	C9	1.485141
C6	C10	1.475433
C6	H28	1.083831
C7	H29	1.091144
C7	H30	1.089825
C7	H31	1.092040
C8	H32	1.091665
C8	H33	1.091680
C8	H34	1.087085
C9	C11	1.334091
C9	H35	1.086164
C11	C12	1.498570
C11	C13	1.497073
C12	H38	1.092730
C12	H36	1.089361
C12	H37	1.092731
C13	H40	1.087873
C13	H41	1.092176
C13	H39	1.093084
C14	H42	1.092712
C14	C15	1.504973
C14	H43	1.092298
C15	C17	1.391640
C15	C16	1.387818
C16	C18	1.388886
C16	H44	1.082688
C17	H45	1.083429
C17	C19	1.384330
C18	C20	1.384790
C19	C20	1.386535
C19	H46	1.081831
C20	H47	1.081677
C21	C22	1.390890
C21	C23	1.389744
C22	C24	1.384280
C22	H48	1.082192
C23	C25	1.387737
C23	H49	1.081775
C24	C26	1.387877
C24	H50	1.082111
C25	C26	1.385682
C25	H51	1.082108
C26	H52	1.081449

Total SCF energy

	Value	Units
Total Energy	-1117.84651967	Eh
Nuclear Repulsion	2305.58015695	Eh
Electronic Energy	-3423.42667662	Eh
One Electron Energy	-6099.70153212	Eh
Two Electron Energy	2676.27485551	Eh
Potential Energy	-2230.69924345	Eh
Kinetic Energy	1112.85272378	Eh
Virial Ratio	2.00448738
Dispersion correction	-0.027375561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.95677	23.97950	0.02274
y	-3.61320	3.67427	0.06107
z	-2.19003	1.89680	-0.29323
μ [Debye]			0.76351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84651967	Eh
Final Single Point Energy	-1117.87389523
Nuclear Repulsion	2305.58015695	Eh
Dispersion correction	-0.027375561	Eh

Report data

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