Empenthrin-EZ_CONF50_gas

Title:	Empenthrin-EZ_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413246
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF50_gas
O	-1.054665	-1.169389	-0.377468
O	-0.277379	-0.038477	1.397420
C	1.635581	1.110307	-0.829128
C	2.371526	0.163882	0.073292
C	1.071434	-0.273681	-0.562479
C	0.991614	2.329488	-0.214139
C	2.147360	1.359426	-2.227630
C	3.629164	-0.500542	-0.317442
C	-0.128071	-0.460418	0.281258
C	4.738019	-0.613705	0.417419
C	4.910813	-0.054621	1.797061
C	5.937920	-1.341625	-0.112259
C	-2.338663	-1.312632	0.249220
C	-3.194242	-0.107201	-0.069477
C	-2.911895	-2.555900	-0.254486
C	-3.607187	0.041244	-1.501473
C	-3.478633	0.741116	0.917845
C	-4.230332	2.029474	0.831544
C	-3.418394	-3.571460	-0.641115
C	-3.297211	3.225918	1.016625
H	2.272998	0.402283	1.126502
H	1.142692	-0.963805	-1.396339
H	0.114826	2.638851	-0.787516
H	0.677895	2.172016	0.814716
H	1.699508	3.160360	-0.223187
H	2.940791	2.108828	-2.215770
H	2.548729	0.464680	-2.700845
H	1.344926	1.733800	-2.865545
H	3.641057	-0.953559	-1.304576
H	4.035360	0.471497	2.169841
H	5.148049	-0.849299	2.508555
H	5.749939	0.645015	1.823294
H	6.203061	-2.182856	0.533223
H	5.773390	-1.730851	-1.116356
H	6.813267	-0.687880	-0.145091
H	-2.213616	-1.397883	1.332387
H	-4.284955	-0.760745	-1.799532
H	-4.106850	0.987640	-1.693495
H	-2.742133	-0.014801	-2.164377
H	-3.082967	0.514080	1.903926
H	-4.993546	2.046207	1.614839
H	-4.766162	2.121454	-0.113688
H	-3.858447	-4.475002	-0.988506
H	-2.552447	3.263677	0.221413
H	-3.851548	4.164563	1.006706
H	-2.759265	3.165941	1.963229

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	C9	1.339827
O1	C13	1.435934
O2	C9	1.202558
C3	C4	1.500566
C3	C7	1.509896
C3	C6	1.509737
C3	C5	1.518152
C4	H21	1.084340
C4	C8	1.475054
C4	C5	1.511921
C5	H22	1.084745
C5	C9	1.478369
C6	H24	1.087088
C6	H25	1.091579
C6	H23	1.092348
C7	H26	1.091456
C7	H27	1.088853
C7	H28	1.091326
C8	H29	1.086186
C8	C10	1.335060
C10	C11	1.498614
C10	C12	1.500063
C11	H31	1.092711
C11	H30	1.087282
C11	H32	1.092845
C12	H35	1.093020
C12	H33	1.092985
C12	H34	1.089393
C13	C15	1.458777
C13	H36	1.093689
C13	C14	1.512166
C14	C16	1.497722
C14	C17	1.332413
C15	C19	1.198910
C16	H38	1.087291
C16	H37	1.091510
C16	H39	1.091284
C17	H40	1.086486
C17	C18	1.494110
C18	H42	1.090430
C18	C20	1.528544
C18	H41	1.093767
C19	H43	1.063351
C20	H46	1.090432
C20	H45	1.090157
C20	H44	1.090166

Total SCF energy

	Value	Units
Total Energy	-851.99578428	Eh
Nuclear Repulsion	1548.29038476	Eh
Electronic Energy	-2400.28616904	Eh
One Electron Energy	-4229.47148652	Eh
Two Electron Energy	1829.18531747	Eh
Potential Energy	-1700.01122398	Eh
Kinetic Energy	848.01543970	Eh
Virial Ratio	2.00469372
Dispersion correction	-0.020492368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.23468	-10.13692	0.09776
y	15.09148	-14.81552	0.27596
z	-2.33079	1.83213	-0.49867
μ [Debye]			1.46981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99578428	Eh
Final Single Point Energy	-852.01627665
Nuclear Repulsion	1548.29038476	Eh
Dispersion correction	-0.020492368	Eh

Report data

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