Kinoprene_CONF365_water

Title:	Kinoprene_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349965
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF365_water
O	4.509956	-2.600504	1.560111
O	3.917649	-3.480407	-0.405225
C	-2.382039	0.684701	-0.389685
C	-3.414573	1.653212	0.189710
C	-3.480370	3.002776	-0.516015
C	-4.465889	3.958177	0.147160
C	-4.490803	5.368226	-0.444382
C	-2.218002	-0.522367	0.551070
C	-2.743027	0.243787	-1.803628
C	-4.948474	5.377854	-1.898833
C	-5.379836	6.278921	0.394263
C	-1.139762	-1.454573	0.113389
C	0.073072	-1.495144	0.676294
C	1.184197	-2.326085	0.224192
C	0.933007	-3.263909	-0.912367
C	2.357660	-2.175013	0.877749
C	3.624689	-2.831628	0.574187
C	5.820941	-3.131916	1.393045
C	6.581779	-2.394628	0.392061
C	7.218643	-1.778863	-0.418461
H	-1.415684	1.202025	-0.424488
H	-4.402807	1.178857	0.170972
H	-3.180677	1.824207	1.246025
H	-2.482709	3.456123	-0.515413
H	-3.751295	2.862928	-1.565301
H	-4.220407	4.030483	1.212473
H	-5.475769	3.533224	0.098668
H	-3.468960	5.764734	-0.406794
H	-3.170551	-1.060397	0.598368
H	-2.003000	-0.158048	1.558575
H	-3.687423	-0.306586	-1.810200
H	-2.853025	1.094268	-2.476804
H	-1.980277	-0.404601	-2.237217
H	-4.280260	4.811285	-2.548407
H	-4.991697	6.396128	-2.289853
H	-5.948390	4.946975	-1.995905
H	-5.052998	6.310289	1.435433
H	-5.373913	7.302874	0.016009
H	-6.416008	5.931373	0.384820
H	-1.363797	-2.097825	-0.731149
H	0.278296	-0.842013	1.519918
H	0.715935	-2.704692	-1.824748
H	0.053539	-3.874425	-0.703059
H	1.763830	-3.927921	-1.114809
H	2.387192	-1.486494	1.714209
H	5.790593	-4.194208	1.144025
H	6.300068	-3.036316	2.366634
H	7.787791	-1.231619	-1.136433

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	C17	1.345051
O1	C18	1.424427
O2	C17	1.210780
C3	C8	1.539137
C3	C4	1.529653
C3	C9	1.524451
C3	H21	1.096666
C4	H23	1.095330
C4	H22	1.096344
C4	C5	1.524369
C5	C6	1.524415
C5	H25	1.092684
C5	H24	1.095834
C6	H26	1.095619
C6	C7	1.529307
C6	H27	1.096720
C7	H28	1.096720
C7	C10	1.524790
C7	C11	1.524162
C8	C12	1.491031
C8	H30	1.092712
C8	H29	1.095017
C9	H32	1.090222
C9	H31	1.093086
C9	H33	1.090960
C10	H34	1.090622
C10	H35	1.091626
C10	H36	1.093120
C11	H38	1.091600
C11	H39	1.092946
C11	H37	1.091715
C12	C13	1.337712
C12	H40	1.084993
C13	C14	1.459266
C13	H41	1.086461
C14	C16	1.351656
C14	C15	1.494783
C15	H44	1.082664
C15	H42	1.091917
C15	H43	1.090873
C16	H45	1.083788
C16	C17	1.458991
C18	C19	1.457545
C18	H46	1.091511
C18	H47	1.089301
C19	C20	1.200712
C20	H48	1.067188

Solvation input


CPCM Dielectric	-0.02668068Eh
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	-853.23394775	Eh
Nuclear Repulsion	1399.39088434	Eh
Electronic Energy	-2252.62483209	Eh
One Electron Energy	-3933.24788543	Eh
Two Electron Energy	1680.62305334	Eh
Potential Energy	-1702.40195396	Eh
Kinetic Energy	849.16800621	Eh
Virial Ratio	2.00478815
Dispersion correction	-0.018100757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.34064	46.19813	-1.14251
y	32.98100	-32.36815	0.61285
z	-7.77228	8.33117	0.55889
μ [Debye]			3.58861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23394775	Eh
Final Single Point Energy	-853.2520485
CPCM Dielectric	-0.02668068	Eh
Nuclear Repulsion	1399.39088434	Eh
Dispersion correction	-0.018100757	Eh

Report data

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