Phenothrin_RS_CONF31_gas

Title:	Phenothrin_RS_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462078
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_RS_CONF31_gas
O	-2.076856	1.155401	-1.692994
O	-1.447414	-0.911475	-1.116179
O	2.898368	0.527839	0.820243
C	-4.268936	-1.256757	0.098988
C	-3.492683	-0.523940	1.138706
C	-3.515111	-0.009220	-0.305986
C	-5.772412	-1.100182	0.136720
C	-3.839536	-2.626086	-0.367572
C	-2.255737	-1.069998	1.747687
C	-2.250625	-0.018693	-1.066807
C	-1.292455	-0.332877	2.300933
C	-0.079247	-0.966843	2.908765
C	-1.314807	1.163920	2.334740
C	-0.808766	1.382935	-2.306336
C	0.201260	1.837747	-1.289230
C	1.120241	0.942555	-0.755729
C	0.180163	3.154099	-0.838990
C	2.018186	1.373257	0.213258
C	1.074668	3.571587	0.132703
C	2.000890	2.686210	0.660636
C	3.506728	-0.463714	0.105813
C	3.601726	-1.713213	0.699735
C	4.070321	-0.230886	-1.142581
C	4.271292	-2.733859	0.042714
C	4.729207	-1.262958	-1.791953
C	4.834993	-2.515868	-1.205218
H	-4.087077	0.095818	1.805318
H	-4.121010	0.873351	-0.475628
H	-6.073446	-0.108188	0.476579
H	-6.215422	-1.829439	0.817509
H	-6.208357	-1.258793	-0.851176
H	-2.763294	-2.762094	-0.389687
H	-4.214920	-2.816626	-1.374379
H	-4.267715	-3.385353	0.290121
H	-2.140292	-2.148581	1.744479
H	0.015121	-0.707660	3.966438
H	0.829467	-0.610215	2.417849
H	-0.102621	-2.053027	2.828502
H	-1.198104	1.532776	3.356805
H	-2.229054	1.588788	1.925590
H	-0.478624	1.570284	1.760248
H	-0.989773	2.167943	-3.040626
H	-0.464383	0.493931	-2.836572
H	1.114592	-0.090535	-1.078547
H	-0.538943	3.852672	-1.248459
H	1.058039	4.595753	0.481088
H	2.705349	3.001524	1.418938
H	3.153980	-1.877355	1.671242
H	4.000380	0.746978	-1.601603
H	4.344626	-3.707283	0.509213
H	5.170659	-1.080790	-2.762889
H	5.353738	-3.315111	-1.716732

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	1.341940
O1	C14	1.426889
O2	C10	1.201934
O3	C21	1.365170
O3	C18	1.363042
C4	C7	1.512078
C4	C8	1.509014
C4	C5	1.490169
C4	C6	1.512813
C5	C9	1.482927
C5	C6	1.533811
C5	H27	1.087095
C6	H28	1.083893
C6	C10	1.475759
C7	H29	1.090953
C7	H30	1.091580
C7	H31	1.091395
C8	H32	1.085027
C8	H33	1.091274
C8	H34	1.091963
C9	C11	1.333169
C9	H35	1.084748
C11	C13	1.497346
C11	C12	1.497747
C12	H36	1.093048
C12	H38	1.089396
C12	H37	1.092677
C13	H41	1.092875
C13	H39	1.092836
C13	H40	1.088009
C14	H43	1.090907
C14	H42	1.090038
C14	C15	1.503832
C15	C16	1.389431
C15	C17	1.391382
C16	H44	1.082367
C16	C18	1.389513
C17	C19	1.385144
C17	H45	1.082951
C18	C20	1.387188
C19	H46	1.081926
C19	C20	1.385818
C20	H47	1.081992
C21	C23	1.389364
C21	C22	1.386728
C22	H48	1.082241
C22	C24	1.386259
C23	H49	1.082502
C23	C25	1.385997
C24	C26	1.386583
C24	H50	1.081921
C25	C26	1.387527
C25	H51	1.082027
C26	H52	1.081449

Total SCF energy

	Value	Units
Total Energy	-1117.84423216	Eh
Nuclear Repulsion	2349.12142819	Eh
Electronic Energy	-3466.96566035	Eh
One Electron Energy	-6187.38891962	Eh
Two Electron Energy	2720.42325927	Eh
Potential Energy	-2230.71245961	Eh
Kinetic Energy	1112.86822745	Eh
Virial Ratio	2.00447133
Dispersion correction	-0.028860490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.51175	17.31530	-0.19645
y	-6.52851	6.96135	0.43284
z	7.99856	-8.19398	-0.19542
μ [Debye]			1.30632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84423216	Eh
Final Single Point Energy	-1117.87309265
Nuclear Repulsion	2349.12142819	Eh
Dispersion correction	-0.028860490	Eh

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