Empenthrin-EZ_CONF61_gas

Title:	Empenthrin-EZ_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420060
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_CONF61_gas
O	-0.781389	-0.912244	-0.265943
O	-0.007133	-0.161458	1.698156
C	1.703025	1.585496	-0.343611
C	2.546421	0.602638	0.397595
C	1.291450	0.121881	-0.292205
C	0.932193	2.621088	0.438028
C	2.165486	2.078736	-1.693705
C	3.884141	0.181627	-0.093228
C	0.132415	-0.311736	0.514119
C	4.410514	-1.034413	0.058010
C	3.697252	-2.161030	0.740677
C	5.782154	-1.360130	-0.450473
C	-1.992736	-1.305236	0.361954
C	-2.967093	-0.155606	0.559518
C	-2.590456	-2.345371	-0.470870
C	-4.005303	-0.452721	1.595340
C	-2.860446	0.964903	-0.148188
C	-3.730324	2.179101	-0.071941
C	-3.122567	-3.201058	-1.120747
C	-4.462855	2.437680	-1.386704
H	2.447627	0.657361	1.479264
H	1.421051	-0.421217	-1.221634
H	1.551193	3.508876	0.581197
H	0.034027	2.930226	-0.101335
H	0.626707	2.269314	1.420824
H	1.314607	2.404667	-2.294255
H	2.836570	2.933245	-1.583306
H	2.694941	1.312572	-2.259853
H	4.483028	0.942521	-0.585669
H	2.724467	-1.875172	1.134306
H	3.550631	-2.999937	0.055423
H	4.293321	-2.543087	1.573030
H	5.750475	-2.191451	-1.159274
H	6.247042	-0.511030	-0.950139
H	6.440049	-1.671969	0.364435
H	-1.771744	-1.736641	1.346192
H	-4.505085	-1.401093	1.385504
H	-3.546092	-0.543447	2.582720
H	-4.774615	0.312751	1.655554
H	-2.063483	1.033582	-0.883173
H	-3.100618	3.043647	0.161178
H	-4.452016	2.107948	0.742377
H	-3.588337	-3.953482	-1.710201
H	-5.132248	1.612696	-1.630068
H	-5.056962	3.350230	-1.333452
H	-3.763020	2.547730	-2.216299

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	1.343184
O1	C13	1.419880
O2	C9	1.201666
C3	C6	1.509169
C3	C4	1.492217
C3	C7	1.509937
C3	C5	1.521251
C4	C8	1.485817
C4	H21	1.087549
C4	C5	1.510597
C5	H22	1.084246
C5	C9	1.477005
C6	H25	1.087637
C6	H23	1.091708
C6	H24	1.092328
C7	H28	1.089887
C7	H26	1.091277
C7	H27	1.092121
C8	H29	1.086335
C8	C10	1.333677
C10	C11	1.498013
C10	C12	1.498680
C11	H31	1.093085
C11	H32	1.092738
C11	H30	1.087644
C12	H33	1.092930
C12	H34	1.089384
C12	H35	1.092769
C13	C14	1.519886
C13	C15	1.460392
C13	H36	1.097120
C14	C17	1.329572
C14	C16	1.496357
C15	C19	1.199034
C16	H38	1.092715
C16	H37	1.092347
C16	H39	1.086929
C17	C18	1.495586
C17	H40	1.086310
C18	H41	1.094675
C18	H42	1.090420
C18	C20	1.527111
C19	H43	1.063268
C20	H46	1.090921
C20	H45	1.090205
C20	H44	1.089914

Total SCF energy

	Value	Units
Total Energy	-851.99332723	Eh
Nuclear Repulsion	1563.15803621	Eh
Electronic Energy	-2415.15136344	Eh
One Electron Energy	-4259.14343452	Eh
Two Electron Energy	1843.99207108	Eh
Potential Energy	-1700.00231877	Eh
Kinetic Energy	848.00899154	Eh
Virial Ratio	2.00469846
Dispersion correction	-0.021183450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19689	-4.17748	0.01940
y	10.47031	-10.35386	0.11645
z	-3.43908	2.97116	-0.46793
μ [Debye]			1.22664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99332723	Eh
Final Single Point Energy	-852.01451068
Nuclear Repulsion	1563.15803621	Eh
Dispersion correction	-0.021183450	Eh

Report data

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