Empenthrin-EZ_CONF68_octanol

Title:	Empenthrin-EZ_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419989
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_CONF68_octanol
O	-0.771175	-0.897979	-0.235156
O	-0.029932	-0.025288	1.685766
C	1.752177	1.623527	-0.346304
C	2.566304	0.599783	0.367266
C	1.278598	0.174851	-0.309726
C	1.034757	2.682114	0.454466
C	2.204879	2.111531	-1.701175
C	3.874525	0.118559	-0.148447
C	0.126238	-0.234911	0.507404
C	4.374562	-1.102982	0.055668
C	3.656092	-2.170223	0.821332
C	5.722404	-1.492565	-0.469633
C	-1.978398	-1.292252	0.410335
C	-2.966820	-0.149958	0.586407
C	-2.562001	-2.349686	-0.411456
C	-3.978748	-0.419566	1.654850
C	-2.899771	0.939397	-0.176368
C	-3.812154	2.124968	-0.140905
C	-3.073228	-3.224037	-1.055757
C	-4.743985	2.150237	-1.350370
H	2.487075	0.642078	1.451147
H	1.377394	-0.358185	-1.248637
H	0.113105	2.994133	-0.041440
H	0.781609	2.361847	1.462977
H	1.671431	3.564646	0.545921
H	2.669090	1.326916	-2.298798
H	1.357456	2.498842	-2.270083
H	2.928444	2.923230	-1.597905
H	4.473343	0.833584	-0.705611
H	4.196427	-2.415421	1.738113
H	2.642475	-1.893353	1.102311
H	3.602723	-3.093975	0.242505
H	5.646924	-2.348734	-1.145443
H	6.205794	-0.678881	-1.010662
H	6.387608	-1.799546	0.341930
H	-1.750215	-1.715012	1.395978
H	-3.499959	-0.476737	2.635945
H	-4.755224	0.340277	1.704879
H	-4.474807	-1.379939	1.492525
H	-2.126192	0.994351	-0.937594
H	-3.202981	3.033472	-0.142674
H	-4.401435	2.154510	0.776271
H	-3.535269	-3.989832	-1.637677
H	-4.183289	2.137525	-2.286475
H	-5.408896	1.285384	-1.351604
H	-5.364177	3.047891	-1.349156

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	1.340300
O1	C13	1.424604
O2	C9	1.207008
C3	C5	1.524558
C3	C6	1.508818
C3	C4	1.489979
C3	C7	1.509557
C4	C5	1.515609
C4	H21	1.087596
C4	C8	1.486263
C5	H22	1.084178
C5	C9	1.470898
C6	H24	1.088002
C6	H25	1.092053
C6	H23	1.092118
C7	H26	1.090076
C7	H27	1.091692
C7	H28	1.092276
C8	C10	1.335613
C8	H29	1.086405
C10	C11	1.497145
C10	C12	1.498130
C11	H30	1.092049
C11	H31	1.087670
C11	H32	1.091424
C12	H33	1.093363
C12	H34	1.090165
C12	H35	1.093329
C13	C15	1.460856
C13	C14	1.520794
C13	H36	1.096488
C14	C16	1.496081
C14	C17	1.331546
C15	C19	1.200403
C16	H37	1.093186
C16	H39	1.093042
C16	H38	1.087557
C17	C18	1.496422
C17	H40	1.086697
C18	H41	1.093835
C18	H42	1.090567
C18	C20	1.527008
C19	H43	1.067031
C20	H44	1.091253
C20	H46	1.091065
C20	H45	1.090907

Solvation input


CPCM Dielectric	-0.02083115Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.01025086	Eh
Nuclear Repulsion	1560.23407258	Eh
Electronic Energy	-2412.24432343	Eh
One Electron Energy	-4253.98086820	Eh
Two Electron Energy	1841.73654477	Eh
Potential Energy	-1699.98331294	Eh
Kinetic Energy	847.97306208	Eh
Virial Ratio	2.00476099
Dispersion correction	-0.021013603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.77053	-3.71141	0.05912
y	9.68146	-9.59669	0.08476
z	-3.36374	2.65727	-0.70647
μ [Debye]			1.81482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01025086	Eh
Final Single Point Energy	-852.03126446
CPCM Dielectric	-0.02083115	Eh
Nuclear Repulsion	1560.23407258	Eh
Dispersion correction	-0.021013603	Eh

Report data

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