Empenthrin-EZ_CONF61_octanol

Title:	Empenthrin-EZ_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413175
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_CONF61_octanol
O	-0.766554	-0.921224	-0.258842
O	-0.042126	-0.077245	1.681674
C	1.712335	1.617908	-0.354760
C	2.546490	0.626340	0.381456
C	1.279711	0.156847	-0.301933
C	0.959367	2.665793	0.426819
C	2.162032	2.100549	-1.712414
C	3.871636	0.174702	-0.118129
C	0.122689	-0.267261	0.501309
C	4.384352	-1.044016	0.069703
C	3.666518	-2.136893	0.799948
C	5.738507	-1.411034	-0.455615
C	-1.979977	-1.329627	0.365819
C	-2.967846	-0.191095	0.570525
C	-2.555851	-2.362977	-0.491419
C	-3.992133	-0.500722	1.616757
C	-2.877536	0.933042	-0.137567
C	-3.755554	2.140669	-0.047613
C	-3.069901	-3.204227	-1.176652
C	-4.415287	2.464321	-1.384899
H	2.457044	0.684195	1.464014
H	1.402471	-0.384416	-1.233466
H	1.576496	3.561123	0.526799
H	0.042287	2.957948	-0.089114
H	0.692161	2.344822	1.431690
H	1.306591	2.443565	-2.297758
H	2.850975	2.942419	-1.614893
H	2.664564	1.324926	-2.290527
H	4.467166	0.907735	-0.655459
H	2.723577	-1.816853	1.240305
H	3.455364	-2.974997	0.129810
H	4.290279	-2.537474	1.603246
H	5.677782	-2.270899	-1.128328
H	6.205732	-0.590862	-1.001058
H	6.410483	-1.702702	0.355890
H	-1.760133	-1.781648	1.340492
H	-4.440723	-1.483224	1.450842
H	-3.533251	-0.529889	2.608613
H	-4.802037	0.224551	1.645761
H	-2.084511	1.018362	-0.876318
H	-3.140438	2.994085	0.255605
H	-4.519641	2.029914	0.722283
H	-3.518071	-3.952437	-1.791711
H	-5.074713	1.657171	-1.707004
H	-5.012008	3.374825	-1.315841
H	-3.672065	2.616937	-2.169520

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	1.340243
O1	C13	1.424567
O2	C9	1.206869
C3	C6	1.508605
C3	C4	1.490314
C3	C7	1.509435
C3	C5	1.524681
C4	C8	1.486464
C4	H21	1.087787
C4	C5	1.513992
C5	H22	1.084338
C5	C9	1.470974
C6	H25	1.088204
C6	H23	1.091998
C6	H24	1.092052
C7	H28	1.090112
C7	H26	1.091818
C7	H27	1.092199
C8	H29	1.086608
C8	C10	1.335452
C10	C11	1.497639
C10	C12	1.498131
C11	H32	1.093083
C11	H30	1.088796
C11	H31	1.093659
C12	H33	1.093434
C12	H34	1.090179
C12	H35	1.093235
C13	C15	1.460924
C13	C14	1.521198
C13	H36	1.096650
C14	C16	1.496541
C14	C17	1.331628
C15	C19	1.200622
C16	H38	1.093253
C16	H37	1.092736
C16	H39	1.087569
C17	C18	1.495784
C17	H40	1.087162
C18	H41	1.094819
C18	H42	1.090337
C18	C20	1.525887
C19	H43	1.067226
C20	H46	1.091467
C20	H45	1.090808
C20	H44	1.090910

Solvation input


CPCM Dielectric	-0.02089068Eh
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	-852.01019057	Eh
Nuclear Repulsion	1562.75196685	Eh
Electronic Energy	-2414.76215742	Eh
One Electron Energy	-4258.99596075	Eh
Two Electron Energy	1844.23380333	Eh
Potential Energy	-1699.97376745	Eh
Kinetic Energy	847.96357688	Eh
Virial Ratio	2.00477216
Dispersion correction	-0.021119162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21116	-4.13971	0.07145
y	10.32645	-10.21792	0.10852
z	-3.33744	2.63209	-0.70536
μ [Debye]			1.82304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01019057	Eh
Final Single Point Energy	-852.03130973
CPCM Dielectric	-0.02089068	Eh
Nuclear Repulsion	1562.75196685	Eh
Dispersion correction	-0.021119162	Eh

Report data

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