Empenthrin-EZ_CONF225_water

Title:	Empenthrin-EZ_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413132
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_CONF225_water
O	-0.800235	-1.228928	0.003130
O	-0.379479	-0.833175	2.163891
C	2.132124	-1.912477	-0.374271
C	1.946646	-0.457296	-0.617708
C	1.445287	-1.072563	0.690632
C	1.373357	-2.909751	-1.216308
C	3.499435	-2.416019	0.026479
C	3.047040	0.534373	-0.583602
C	0.018052	-1.043150	1.037863
C	2.849581	1.837718	-0.366384
C	1.481843	2.403243	-0.105522
C	3.978931	2.818794	-0.387575
C	-2.204661	-0.967697	0.184344
C	-2.480503	0.490216	-0.098135
C	-2.902129	-1.858737	-0.737380
C	-2.228233	0.948164	-1.501933
C	-2.897478	1.265458	0.904787
C	-3.192927	2.730545	0.840644
C	-3.503821	-2.581560	-1.484042
C	-2.025762	3.565717	1.363160
H	1.144121	-0.216657	-1.311082
H	2.061001	-0.866080	1.558397
H	2.018286	-3.254555	-2.026852
H	1.089598	-3.786657	-0.631879
H	0.476508	-2.500149	-1.673290
H	4.123593	-2.571797	-0.855295
H	4.024221	-1.729811	0.690732
H	3.413522	-3.373312	0.543352
H	4.055372	0.177411	-0.771265
H	0.880966	1.756072	0.535208
H	1.541473	3.381205	0.372820
H	0.921517	2.537111	-1.035337
H	4.072405	3.327021	0.575453
H	4.933060	2.343338	-0.614069
H	3.804697	3.600825	-1.131269
H	-2.507729	-1.218530	1.203607
H	-1.232484	0.655698	-1.842109
H	-2.941662	0.503549	-2.199716
H	-2.298771	2.028698	-1.602849
H	-3.015425	0.810130	1.884595
H	-4.077902	2.934689	1.447849
H	-3.438230	3.041727	-0.175401
H	-4.030573	-3.231417	-2.147292
H	-1.139432	3.431224	0.741536
H	-2.276606	4.626952	1.364013
H	-1.760228	3.286556	2.383709

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	1.332208
O1	C13	1.439963
O2	C9	1.212460
C3	C5	1.520269
C3	C7	1.511190
C3	C4	1.487016
C3	C6	1.509738
C4	H21	1.087530
C4	C5	1.530251
C4	C8	1.481701
C5	H22	1.083861
C5	C9	1.469161
C6	H24	1.091348
C6	H23	1.091698
C6	H25	1.086713
C7	H28	1.091306
C7	H27	1.089731
C7	H26	1.091497
C8	H29	1.085989
C8	C10	1.335995
C10	C12	1.496125
C10	C11	1.502856
C11	H30	1.091063
C11	H31	1.090310
C11	H32	1.093820
C12	H33	1.092911
C12	H35	1.093165
C12	H34	1.089826
C13	C14	1.510428
C13	H36	1.092550
C13	C15	1.459448
C14	C17	1.334437
C14	C16	1.498000
C15	C19	1.200837
C16	H37	1.092141
C16	H39	1.087526
C16	H38	1.092504
C17	H40	1.086857
C17	C18	1.495956
C18	H42	1.090576
C18	H41	1.092499
C18	C20	1.527354
C19	H43	1.067559
C20	H45	1.090478
C20	H46	1.090853
C20	H44	1.090910

Solvation input


CPCM Dielectric	-0.02526837Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99459905	Eh
Nuclear Repulsion	1606.02245753	Eh
Electronic Energy	-2458.01705659	Eh
One Electron Energy	-4345.36540335	Eh
Two Electron Energy	1887.34834676	Eh
Potential Energy	-1699.97994643	Eh
Kinetic Energy	847.98534738	Eh
Virial Ratio	2.00472797
Dispersion correction	-0.023720798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65234	-9.38492	0.26742
y	14.75109	-14.15421	0.59688
z	-4.46310	3.15505	-1.30805
μ [Debye]			3.71725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99459905	Eh
Final Single Point Energy	-852.01831985
CPCM Dielectric	-0.02526837	Eh
Nuclear Repulsion	1606.02245753	Eh
Dispersion correction	-0.023720798	Eh

Report data

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