Phenothrin_RS_CONF53_gas

Title:	Phenothrin_RS_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417080
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_CONF53_gas
O	-1.776916	1.120994	-0.416304
O	-3.764777	1.685175	0.418330
O	3.313254	0.865076	-0.132963
C	-2.739927	-1.681067	-0.895995
C	-2.510832	-1.676679	0.579246
C	-3.372608	-0.588783	-0.062776
C	-3.724681	-2.696376	-1.433692
C	-1.603399	-1.424231	-1.856406
C	-1.185364	-1.394235	1.188475
C	-3.009916	0.844467	0.004615
C	-0.999353	-0.821684	2.379237
C	0.375518	-0.642657	2.948460
C	-2.117704	-0.321134	3.241662
C	-1.327789	2.464447	-0.278991
C	0.099343	2.520806	-0.737746
C	1.031193	1.625473	-0.222833
C	0.506498	3.485020	-1.649953
C	2.353142	1.693545	-0.636629
C	1.835331	3.557439	-2.041626
C	2.763245	2.657906	-1.547109
C	3.071153	-0.467777	0.006707
C	3.703371	-1.112933	1.061709
C	2.275343	-1.185841	-0.878105
C	3.533058	-2.477495	1.232865
C	2.107287	-2.549183	-0.688505
C	2.728132	-3.202214	0.365878
H	-3.104776	-2.396319	1.138141
H	-4.437099	-0.703171	0.107646
H	-4.543521	-2.880773	-0.737274
H	-3.230407	-3.651243	-1.621809
H	-4.161235	-2.355806	-2.374161
H	-0.812984	-0.801173	-1.450306
H	-1.968346	-0.944573	-2.765807
H	-1.159422	-2.379400	-2.146146
H	-0.310096	-1.728501	0.638932
H	1.148340	-1.043628	2.293614
H	0.466121	-1.143501	3.915816
H	0.594772	0.413697	3.127710
H	-2.119087	-0.835512	4.205582
H	-3.099510	-0.449248	2.791332
H	-1.991301	0.741946	3.460427
H	-1.411908	2.778938	0.765353
H	-1.950939	3.141018	-0.869020
H	0.720452	0.874640	0.494551
H	-0.215136	4.181239	-2.058465
H	2.147889	4.310884	-2.752080
H	3.799378	2.696852	-1.855620
H	4.322752	-0.541277	1.740334
H	1.790962	-0.691965	-1.710342
H	4.026137	-2.973991	2.058142
H	1.484822	-3.103193	-1.379111
H	2.589992	-4.265398	0.506795

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	1.423178
O1	C10	1.331889
O2	C10	1.203231
O3	C18	1.364498
O3	C21	1.361844
C4	C5	1.492930
C4	C7	1.513179
C4	C8	1.509983
C4	C6	1.512489
C5	H27	1.087665
C5	C9	1.485867
C5	C6	1.529172
C6	H28	1.084098
C6	C10	1.479964
C7	H31	1.091352
C7	H30	1.091543
C7	H29	1.090642
C8	H33	1.090994
C8	H34	1.092434
C8	H32	1.085299
C9	C11	1.334290
C9	H35	1.086198
C11	C13	1.498344
C11	C12	1.498778
C12	H36	1.089429
C12	H37	1.093083
C12	H38	1.093657
C13	H41	1.092692
C13	H40	1.087729
C13	H39	1.092579
C14	H43	1.092794
C14	H42	1.093908
C14	C15	1.500113
C15	C17	1.388382
C15	C16	1.391079
C16	C18	1.386871
C16	H44	1.083951
C17	H45	1.082755
C17	C19	1.387245
C18	C20	1.388218
C19	H46	1.081719
C19	C20	1.383738
C20	H47	1.081789
C21	C22	1.388868
C21	C23	1.389900
C22	H48	1.082107
C22	C24	1.385760
C23	C25	1.386684
C23	H49	1.082200
C24	H50	1.081997
C24	C26	1.387368
C25	H51	1.082278
C25	C26	1.386947
C26	H52	1.081342

Total SCF energy

	Value	Units
Total Energy	-1117.84170396	Eh
Nuclear Repulsion	2400.17176602	Eh
Electronic Energy	-3518.01346998	Eh
One Electron Energy	-6288.69385368	Eh
Two Electron Energy	2770.68038369	Eh
Potential Energy	-2230.70187196	Eh
Kinetic Energy	1112.86016800	Eh
Virial Ratio	2.00447634
Dispersion correction	-0.031890254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.63688	11.12866	0.49179
y	-13.13249	12.50039	-0.63210
z	4.87283	-5.07563	-0.20280
μ [Debye]			2.09993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84170396	Eh
Final Single Point Energy	-1117.87359421
Nuclear Repulsion	2400.17176602	Eh
Dispersion correction	-0.031890254	Eh

Report data

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