Empenthrin-EZ_CONF198_gas

Title:	Empenthrin-EZ_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420085
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_CONF198_gas
O	-0.997897	-0.419365	-0.322916
O	-0.005396	-0.535899	1.688479
C	2.183881	1.128695	0.172175
C	2.629121	-0.293392	0.338417
C	1.276216	-0.011229	-0.260950
C	1.859905	1.943667	1.399379
C	2.791108	1.944741	-0.942849
C	3.691643	-0.889796	-0.509091
C	0.056374	-0.352948	0.501425
C	4.979231	-0.974452	-0.172697
C	5.526510	-0.456003	1.122210
C	5.984195	-1.612850	-1.082727
C	-2.288524	-0.723462	0.227857
C	-3.177307	0.488427	0.049615
C	-2.757896	-1.949384	-0.405593
C	-2.657741	1.709470	0.750363
C	-4.306143	0.424534	-0.653081
C	-5.305824	1.510388	-0.888060
C	-3.135749	-2.976992	-0.894262
C	-6.687455	1.128275	-0.361291
H	2.583976	-0.658664	1.360468
H	1.181238	-0.136223	-1.334424
H	2.757167	2.463476	1.741101
H	1.108920	2.704522	1.175061
H	1.490019	1.340948	2.224803
H	2.980166	1.355136	-1.838912
H	2.134771	2.772121	-1.218137
H	3.746829	2.367019	-0.626430
H	3.384718	-1.291576	-1.470532
H	6.350783	0.238241	0.941938
H	4.781422	0.063709	1.721263
H	5.934904	-1.270375	1.726203
H	6.465592	-2.467154	-0.599962
H	5.532479	-1.964361	-2.009485
H	6.781490	-0.911706	-1.341267
H	-2.178359	-0.917653	1.300528
H	-1.799742	2.133902	0.224867
H	-3.407448	2.492988	0.829318
H	-2.322746	1.470767	1.761584
H	-4.563778	-0.526497	-1.110048
H	-5.373252	1.691116	-1.965429
H	-4.990496	2.455622	-0.445253
H	-3.463009	-3.888598	-1.333236
H	-6.668763	0.984595	0.718946
H	-7.422633	1.901327	-0.585366
H	-7.039003	0.198388	-0.810144

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	1.339939
O1	C13	1.435808
O2	C9	1.202657
C3	C5	1.520158
C3	C7	1.509283
C3	C6	1.508366
C3	C4	1.499402
C4	C5	1.506389
C4	C8	1.484224
C4	H21	1.086301
C5	H22	1.084892
C5	C9	1.478513
C6	H23	1.091812
C6	H25	1.086927
C6	H24	1.092336
C7	H28	1.091715
C7	H26	1.089177
C7	H27	1.091384
C8	C10	1.333496
C8	H29	1.086278
C10	C11	1.498362
C10	C12	1.498552
C11	H32	1.093067
C11	H30	1.092657
C11	H31	1.088173
C12	H35	1.092760
C12	H33	1.092996
C12	H34	1.089260
C13	C14	1.513400
C13	C15	1.457551
C13	H36	1.095659
C14	C16	1.500647
C14	C17	1.331215
C15	C19	1.198978
C16	H37	1.091994
C16	H39	1.091682
C16	H38	1.087288
C17	H40	1.086119
C17	C18	1.494542
C18	H41	1.094501
C18	H42	1.090402
C18	C20	1.527220
C19	H43	1.063402
C20	H45	1.090094
C20	H44	1.089911
C20	H46	1.090754

Total SCF energy

	Value	Units
Total Energy	-851.99447843	Eh
Nuclear Repulsion	1520.57655282	Eh
Electronic Energy	-2372.57103124	Eh
One Electron Energy	-4173.97171545	Eh
Two Electron Energy	1801.40068420	Eh
Potential Energy	-1700.00657457	Eh
Kinetic Energy	848.01209615	Eh
Virial Ratio	2.00469614
Dispersion correction	-0.020262106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48178	-7.33214	0.14964
y	11.99735	-11.54709	0.45026
z	-1.02077	0.50553	-0.51524
μ [Debye]			1.78035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99447843	Eh
Final Single Point Energy	-852.01474053
Nuclear Repulsion	1520.57655282	Eh
Dispersion correction	-0.020262106	Eh

Report data

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