Empenthrin-EZ_CONF380_octanol

Title:	Empenthrin-EZ_CONF380_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413192
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_CONF380_octanol
O	-0.831533	-0.568298	0.566412
O	-0.984825	1.358140	1.690783
C	2.078328	-0.589399	1.580247
C	2.027321	-0.170651	0.140272
C	1.162409	0.546538	1.154422
C	1.522438	-1.939108	1.965166
C	3.269890	-0.187402	2.416621
C	3.127919	0.587669	-0.500146
C	-0.311788	0.497493	1.174120
C	3.934500	0.138812	-1.466041
C	3.862258	-1.239199	-2.048954
C	5.002804	1.016132	-2.045733
C	-2.265823	-0.692957	0.523505
C	-2.821863	0.032781	-0.679261
C	-2.541969	-2.125924	0.477215
C	-2.414487	-0.506415	-2.017008
C	-3.622850	1.079233	-0.472558
C	-4.269219	1.947492	-1.502641
C	-2.803995	-3.296456	0.431126
C	-3.664945	3.349814	-1.511301
H	1.500175	-0.865693	-0.505302
H	1.516272	1.529045	1.449160
H	0.781269	-2.319968	1.265964
H	2.335120	-2.667955	1.999516
H	1.068134	-1.912080	2.958084
H	3.020742	-0.217923	3.479310
H	4.100781	-0.877171	2.252632
H	3.626081	0.817306	2.191294
H	3.282048	1.601704	-0.141077
H	4.827383	-1.744174	-1.953530
H	3.113394	-1.873154	-1.576779
H	3.641581	-1.199590	-3.119252
H	4.873941	1.131355	-3.125538
H	5.005897	2.011454	-1.600842
H	5.994269	0.578730	-1.899301
H	-2.700707	-0.286992	1.440725
H	-1.351641	-0.754372	-2.039316
H	-2.956932	-1.423746	-2.258940
H	-2.596303	0.203266	-2.821492
H	-3.826441	1.365666	0.556544
H	-5.336292	2.022145	-1.273348
H	-4.200664	1.509778	-2.499039
H	-3.034209	-4.337882	0.394164
H	-4.180717	3.993745	-2.224889
H	-3.736610	3.821262	-0.529573
H	-2.610260	3.321658	-1.788459

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	1.440336
O1	C9	1.332424
O2	C9	1.208566
C3	C4	1.500493
C3	C6	1.509600
C3	C7	1.510279
C3	C5	1.520062
C4	C8	1.482060
C4	C5	1.513583
C4	H21	1.085234
C5	H22	1.085085
C5	C9	1.475144
C6	H25	1.092249
C6	H24	1.092177
C6	H23	1.087782
C7	H26	1.091931
C7	H27	1.092270
C7	H28	1.089533
C8	H29	1.086717
C8	C10	1.336038
C10	C12	1.499002
C10	C11	1.497972
C11	H32	1.093529
C11	H30	1.093422
C11	H31	1.088873
C12	H34	1.090231
C12	H35	1.093511
C12	H33	1.093554
C13	H36	1.093263
C13	C15	1.460066
C13	C14	1.510802
C14	C16	1.498751
C14	C17	1.333930
C15	C19	1.200386
C16	H39	1.088071
C16	H37	1.091614
C16	H38	1.092828
C17	H40	1.087448
C17	C18	1.494235
C18	H41	1.093980
C18	H42	1.090460
C18	C20	1.527000
C19	H43	1.067208
C20	H44	1.090814
C20	H46	1.090857
C20	H45	1.091416

Solvation input


CPCM Dielectric	-0.02164352Eh
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	-852.01006032	Eh
Nuclear Repulsion	1555.25671341	Eh
Electronic Energy	-2407.26677373	Eh
One Electron Energy	-4243.96361808	Eh
Two Electron Energy	1836.69684435	Eh
Potential Energy	-1699.97526809	Eh
Kinetic Energy	847.96520777	Eh
Virial Ratio	2.00477007
Dispersion correction	-0.020722625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51508	-10.95247	0.56261
y	3.45278	-4.26854	-0.81576
z	-10.28191	9.40561	-0.87630
μ [Debye]			3.36238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01006032	Eh
Final Single Point Energy	-852.03078294
CPCM Dielectric	-0.02164352	Eh
Nuclear Repulsion	1555.25671341	Eh
Dispersion correction	-0.020722625	Eh

Report data

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