Empenthrin-EZ_CONF9_gas

Title:	Empenthrin-EZ_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420053
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_CONF9_gas
O	-1.145035	-1.193602	-0.394492
O	-0.388458	-0.552298	1.614941
C	1.697559	0.973424	-0.179698
C	2.326252	-0.240525	0.431298
C	1.023716	-0.384825	-0.309819
C	1.124222	2.033240	0.728634
C	2.280699	1.531781	-1.454707
C	3.551989	-0.876167	-0.117803
C	-0.211125	-0.701372	0.436261
C	4.790044	-0.409685	0.048515
C	5.096938	0.847090	0.804226
C	5.979275	-1.130588	-0.508996
C	-2.421960	-1.456496	0.167721
C	-3.291921	-0.215480	0.279141
C	-3.067610	-2.457657	-0.677004
C	-4.414579	-0.386746	1.253440
C	-3.039304	0.871550	-0.444327
C	-3.786739	2.167426	-0.424862
C	-3.640069	-3.274625	-1.341997
C	-2.965179	3.286935	0.211901
H	2.216945	-0.301439	1.511632
H	1.071574	-0.821371	-1.301906
H	0.290574	2.551781	0.250244
H	0.768795	1.634867	1.675352
H	1.890646	2.780102	0.946191
H	3.107979	2.208874	-1.232630
H	2.665583	0.754619	-2.113323
H	1.526674	2.098172	-2.004348
H	3.417089	-1.800413	-0.672405
H	4.203937	1.346357	1.175083
H	5.741638	0.635915	1.661208
H	5.642319	1.555060	0.175140
H	6.546126	-0.488135	-1.187324
H	6.667363	-1.425929	0.287097
H	5.695155	-2.029046	-1.055229
H	-2.300055	-1.880229	1.172053
H	-5.108079	0.450001	1.252763
H	-4.989905	-1.289188	1.034974
H	-4.023869	-0.493585	2.268454
H	-2.183426	0.857846	-1.112697
H	-4.739581	2.074498	0.097374
H	-4.033319	2.445738	-1.453602
H	-4.138242	-3.997989	-1.941091
H	-2.017201	3.429340	-0.309414
H	-3.501831	4.235636	0.184129
H	-2.735400	3.057313	1.252156

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	1.343365
O1	C13	1.419766
O2	C9	1.201231
C3	C7	1.509126
C3	C6	1.508971
C3	C5	1.521787
C3	C4	1.497412
C4	C5	1.505549
C4	C8	1.485929
C4	H21	1.087557
C5	H22	1.084942
C5	C9	1.477048
C6	H24	1.086878
C6	H25	1.092035
C6	H23	1.092113
C7	H26	1.091863
C7	H27	1.088986
C7	H28	1.091539
C8	C10	1.333434
C8	H29	1.086284
C10	C12	1.498262
C10	C11	1.498254
C11	H31	1.093001
C11	H32	1.092891
C11	H30	1.088234
C12	H35	1.089184
C12	H33	1.092792
C12	H34	1.092911
C13	C14	1.519660
C13	C15	1.460393
C13	H36	1.096856
C14	C17	1.329983
C14	C16	1.496313
C15	C19	1.198900
C16	H39	1.092851
C16	H38	1.092304
C16	H37	1.086779
C17	H40	1.086017
C17	C18	1.496106
C18	H41	1.090538
C18	H42	1.093876
C18	C20	1.527655
C19	H43	1.063177
C20	H46	1.089796
C20	H45	1.090321
C20	H44	1.091197

Total SCF energy

	Value	Units
Total Energy	-851.99348372	Eh
Nuclear Repulsion	1558.46833932	Eh
Electronic Energy	-2410.46182304	Eh
One Electron Energy	-4249.74377659	Eh
Two Electron Energy	1839.28195356	Eh
Potential Energy	-1700.00995511	Eh
Kinetic Energy	848.01647140	Eh
Virial Ratio	2.00468978
Dispersion correction	-0.021751204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96880	-10.74688	0.22192
y	17.19415	-16.81943	0.37472
z	-0.07091	-0.36649	-0.43740
μ [Debye]			1.56889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99348372	Eh
Final Single Point Energy	-852.01523492
Nuclear Repulsion	1558.46833932	Eh
Dispersion correction	-0.021751204	Eh

Report data

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