Empenthrin-EZ_CONF96_octanol

Title:	Empenthrin-EZ_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419977
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_CONF96_octanol
O	-1.017836	-1.074191	-0.370949
O	-0.266918	0.089015	1.388803
C	1.936583	0.922477	-0.700443
C	2.489931	-0.091212	0.253595
C	1.187819	-0.380435	-0.452540
C	1.427327	2.230625	-0.149894
C	2.568393	1.057203	-2.063923
C	3.690406	-0.903912	-0.065435
C	-0.075676	-0.409104	0.305917
C	4.926467	-0.634658	0.363314
C	5.264885	0.543833	1.224939
C	6.084005	-1.516677	0.006633
C	-2.343641	-1.118866	0.189073
C	-3.113151	0.123022	-0.186420
C	-2.966230	-2.326712	-0.344837
C	-3.390483	0.328943	-1.649547
C	-3.500934	0.953326	0.781508
C	-4.281786	2.215395	0.610550
C	-3.519040	-3.301165	-0.776449
C	-5.425353	2.317139	1.614052
H	2.376154	0.180984	1.299299
H	1.232504	-1.086988	-1.274748
H	2.239571	2.960483	-0.139704
H	0.629905	2.640186	-0.773894
H	1.051144	2.153258	0.867667
H	1.868188	1.509806	-2.768943
H	3.450143	1.700017	-2.014432
H	2.882590	0.099972	-2.479155
H	3.541067	-1.776622	-0.694968
H	5.586318	0.221146	2.219206
H	6.101722	1.103238	0.799227
H	4.435317	1.237568	1.352523
H	6.842217	-0.961666	-0.552317
H	6.580645	-1.897358	0.903350
H	5.780039	-2.372129	-0.596867
H	-2.287000	-1.211130	1.277185
H	-3.272776	1.371706	-1.942408
H	-2.717621	-0.256004	-2.276724
H	-4.408061	0.030513	-1.911917
H	-3.236483	0.704937	1.806772
H	-4.673446	2.300315	-0.404211
H	-3.610032	3.068887	0.754090
H	-4.002396	-4.179378	-1.142986
H	-5.056665	2.286495	2.640871
H	-5.971737	3.252606	1.488460
H	-6.136572	1.498809	1.492574

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	1.337219
O1	C13	1.439923
O2	C9	1.207203
C3	C7	1.508779
C3	C6	1.507878
C3	C5	1.523051
C3	C4	1.497981
C4	H21	1.086523
C4	C5	1.509229
C4	C8	1.484386
C5	H22	1.085007
C5	C9	1.473940
C6	H25	1.087626
C6	H23	1.092033
C6	H24	1.092245
C7	H27	1.092311
C7	H26	1.091874
C7	H28	1.089692
C8	C10	1.335728
C8	H29	1.086387
C10	C12	1.498357
C10	C11	1.498588
C11	H30	1.093624
C11	H32	1.088912
C11	H31	1.092914
C12	H34	1.093467
C12	H33	1.093320
C12	H35	1.090140
C13	C15	1.459989
C13	H36	1.093485
C13	C14	1.508452
C14	C16	1.503349
C14	C17	1.332916
C15	C19	1.200603
C16	H37	1.089485
C16	H38	1.090072
C16	H39	1.092412
C17	H40	1.087565
C17	C18	1.493913
C18	H42	1.095585
C18	H41	1.091031
C18	C20	1.524832
C19	H43	1.067352
C20	H44	1.091434
C20	H45	1.090600
C20	H46	1.090987

Solvation input


CPCM Dielectric	-0.02057381Eh
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	-852.01132385	Eh
Nuclear Repulsion	1530.29407701	Eh
Electronic Energy	-2382.30540085	Eh
One Electron Energy	-4194.21471198	Eh
Two Electron Energy	1811.90931112	Eh
Potential Energy	-1699.98469840	Eh
Kinetic Energy	847.97337456	Eh
Virial Ratio	2.00476188
Dispersion correction	-0.020162762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61152	-8.38184	0.22968
y	13.74869	-13.39789	0.35080
z	-2.08071	1.25748	-0.82322
μ [Debye]			2.34826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01132385	Eh
Final Single Point Energy	-852.03148661
CPCM Dielectric	-0.02057381	Eh
Nuclear Repulsion	1530.29407701	Eh
Dispersion correction	-0.020162762	Eh

Report data

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