Empenthrin-EZ_CONF89_gas

Title:	Empenthrin-EZ_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459126
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF89_gas
O	-1.056533	-1.112935	-0.420310
O	-0.303150	-0.106592	1.436719
C	1.900901	0.884601	-0.567201
C	2.442073	-0.192935	0.323404
C	1.158935	-0.435325	-0.425839
C	1.355344	2.146241	0.055483
C	2.571798	1.119532	-1.898266
C	3.658829	-0.969998	-0.025546
C	-0.114727	-0.514818	0.321263
C	4.901019	-0.626261	0.316424
C	5.223570	0.615344	1.091149
C	6.078644	-1.477290	-0.050667
C	-2.385437	-1.156529	0.120645
C	-3.126030	0.108279	-0.250877
C	-3.017797	-2.357158	-0.415170
C	-3.422481	0.286239	-1.707830
C	-3.417687	0.972747	0.720395
C	-4.118650	2.286836	0.608217
C	-3.572701	-3.335498	-0.830454
C	-5.386009	2.322852	1.459687
H	2.295054	-0.010095	1.384508
H	1.211209	-1.083396	-1.294534
H	0.577510	2.587205	-0.571318
H	0.934956	1.984647	1.044714
H	2.156041	2.882761	0.148865
H	3.437053	1.774055	-1.775893
H	2.926844	0.197816	-2.357179
H	1.884765	1.600795	-2.596516
H	3.513459	-1.887170	-0.589063
H	5.682862	0.366817	2.051289
H	5.949014	1.229425	0.551878
H	4.348693	1.231726	1.288249
H	6.611683	-1.816570	0.841109
H	5.785933	-2.358818	-0.619672
H	6.799668	-0.914127	-0.648313
H	-2.337222	-1.245866	1.209470
H	-4.081747	-0.503780	-2.071723
H	-3.897847	1.239794	-1.922959
H	-2.508422	0.231977	-2.301423
H	-3.117557	0.709756	1.731360
H	-4.364103	2.525296	-0.426912
H	-3.438184	3.073593	0.948420
H	-4.054102	-4.209453	-1.197325
H	-5.867716	3.299204	1.407756
H	-6.104138	1.574803	1.124271
H	-5.164077	2.119939	2.508201

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	1.339654
O1	C13	1.435451
O2	C9	1.202661
C3	C7	1.508983
C3	C6	1.509007
C3	C5	1.520757
C3	C4	1.499042
C4	C8	1.485291
C4	H21	1.086732
C4	C5	1.505510
C5	H22	1.085062
C5	C9	1.478748
C6	H24	1.086930
C6	H25	1.091924
C6	H23	1.091950
C7	H27	1.089137
C7	H26	1.091807
C7	H28	1.091413
C8	C10	1.333467
C8	H29	1.086227
C10	C12	1.498602
C10	C11	1.498606
C11	H30	1.092970
C11	H32	1.088203
C11	H31	1.092784
C12	H33	1.092935
C12	H35	1.092799
C12	H34	1.089283
C13	C15	1.458933
C13	H36	1.093547
C13	C14	1.512034
C14	C16	1.497419
C14	C17	1.332568
C15	C19	1.198970
C16	H38	1.086978
C16	H39	1.091238
C16	H37	1.091412
C17	C18	1.493574
C17	H40	1.086873
C18	H42	1.094422
C18	H41	1.090230
C18	C20	1.527252
C19	H43	1.063080
C20	H46	1.090784
C20	H44	1.089955
C20	H45	1.089858

Total SCF energy

	Value	Units
Total Energy	-851.99538411	Eh
Nuclear Repulsion	1535.74708066	Eh
Electronic Energy	-2387.74246477	Eh
One Electron Energy	-4204.42488010	Eh
Two Electron Energy	1816.68241533	Eh
Potential Energy	-1700.01810834	Eh
Kinetic Energy	848.02272423	Eh
Virial Ratio	2.00468461
Dispersion correction	-0.020495891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.92463	-8.72413	0.20050
y	14.45176	-14.12135	0.33041
z	-2.00693	1.46397	-0.54296
μ [Debye]			1.69403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99538411	Eh
Final Single Point Energy	-852.01588
Nuclear Repulsion	1535.74708066	Eh
Dispersion correction	-0.020495891	Eh

Report data

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