Empenthrin-EZ_CONF129_gas

Title:	Empenthrin-EZ_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413277
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_CONF129_gas
O	-1.064525	-1.178503	-0.580870
O	-0.389326	-0.315658	1.375053
C	1.888381	0.808630	-0.481481
C	2.402279	-0.312103	0.371065
C	1.152908	-0.522478	-0.440931
C	1.305620	2.029491	0.186693
C	2.605037	1.118789	-1.772606
C	3.637714	-1.064965	0.031287
C	-0.152099	-0.646080	0.243809
C	4.871640	-0.685064	0.365099
C	5.164050	0.575541	1.120737
C	6.069861	-1.512082	0.009966
C	-2.416711	-1.236820	-0.106963
C	-3.114307	0.075291	-0.385309
C	-3.052467	-2.359157	-0.789273
C	-3.240989	0.447183	-1.830427
C	-3.525039	0.802952	0.652606
C	-4.229885	2.120166	0.636348
C	-3.612972	-3.270343	-1.330796
C	-5.624442	2.023117	1.252388
H	2.211413	-0.187499	1.433945
H	1.246275	-1.120494	-1.341357
H	0.849895	1.810119	1.148896
H	2.093748	2.767278	0.351246
H	0.547514	2.497146	-0.444700
H	2.988512	0.225007	-2.262621
H	1.937234	1.626279	-2.470884
H	3.456492	1.776856	-1.587718
H	3.513058	-1.996063	-0.514220
H	5.634112	0.351829	2.081816
H	5.870474	1.201854	0.570277
H	4.273052	1.169501	1.314767
H	5.799194	-2.409476	-0.544975
H	6.775999	-0.940301	-0.597214
H	6.612165	-1.823814	0.906223
H	-2.423581	-1.433428	0.969003
H	-2.259331	0.546544	-2.296918
H	-3.778316	-0.323457	-2.386043
H	-3.769690	1.386211	-1.973405
H	-3.342273	0.403666	1.646967
H	-4.301765	2.524367	-0.373761
H	-3.635733	2.838536	1.209186
H	-4.098413	-4.087838	-1.806857
H	-6.256131	1.341556	0.683217
H	-5.580339	1.652772	2.277206
H	-6.113388	2.996879	1.274301

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	C13	1.434014
O1	C9	1.340183
O2	C9	1.202152
C3	C6	1.508830
C3	C7	1.508906
C3	C5	1.521320
C3	C4	1.498989
C4	C8	1.486119
C4	H21	1.087046
C4	C5	1.504833
C5	H22	1.084946
C5	C9	1.478915
C6	H23	1.087034
C6	H24	1.092041
C6	H25	1.091826
C7	H26	1.089043
C7	H27	1.091375
C7	H28	1.091884
C8	C10	1.333540
C8	H29	1.086306
C10	C12	1.498603
C10	C11	1.498538
C11	H30	1.093013
C11	H32	1.088262
C11	H31	1.092844
C12	H35	1.092953
C12	H34	1.092809
C12	H33	1.089282
C13	C14	1.511870
C13	H36	1.093803
C13	C15	1.459237
C14	C16	1.497571
C14	C17	1.332463
C15	C19	1.199030
C16	H39	1.087079
C16	H37	1.091393
C16	H38	1.091474
C17	C18	1.494030
C17	H40	1.087008
C18	H41	1.090351
C18	C20	1.527650
C18	H42	1.094173
C19	H43	1.063290
C20	H45	1.090574
C20	H46	1.089844
C20	H44	1.089730

Total SCF energy

	Value	Units
Total Energy	-851.99520741	Eh
Nuclear Repulsion	1537.07145306	Eh
Electronic Energy	-2389.06666047	Eh
One Electron Energy	-4207.06387011	Eh
Two Electron Energy	1817.99720965	Eh
Potential Energy	-1700.01587576	Eh
Kinetic Energy	848.02066835	Eh
Virial Ratio	2.00468684
Dispersion correction	-0.020698444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.91120	-8.68389	0.22731
y	14.67960	-14.30095	0.37865
z	-1.01425	0.49985	-0.51440
μ [Debye]			1.72328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99520741	Eh
Final Single Point Energy	-852.01590585
Nuclear Repulsion	1537.07145306	Eh
Dispersion correction	-0.020698444	Eh

Report data

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