Kinoprene_CONF406_gas

Title:	Kinoprene_CONF406_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350371
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_CONF406_gas
O	4.849099	-1.626338	1.546128
O	4.424424	-2.123722	-0.592118
C	-2.674586	0.898555	0.372045
C	-3.032183	0.933794	-1.115365
C	-3.702720	2.219625	-1.594601
C	-5.009083	2.543043	-0.878789
C	-5.812277	3.682894	-1.507638
C	-2.135285	-0.482446	0.789414
C	-1.705526	2.007929	0.761938
C	-7.161680	3.829049	-0.812376
C	-5.051921	5.005250	-1.478479
C	-0.869443	-0.880469	0.106283
C	0.315680	-0.965318	0.716021
C	1.575087	-1.350274	0.084739
C	1.549131	-1.679916	-1.374916
C	2.667482	-1.379880	0.873485
C	4.031117	-1.754735	0.482773
C	6.204688	-1.999832	1.357669
C	6.395769	-3.442420	1.429341
C	6.576468	-4.624270	1.515074
H	-3.596418	1.039687	0.946521
H	-2.125844	0.777903	-1.709680
H	-3.692124	0.087919	-1.339602
H	-3.003106	3.054183	-1.500114
H	-3.901127	2.122168	-2.666930
H	-4.812800	2.792704	0.170499
H	-5.632963	1.641980	-0.860108
H	-5.998854	3.421487	-2.556531
H	-2.904632	-1.232655	0.577174
H	-1.983893	-0.489818	1.872290
H	-0.779375	1.951063	0.187374
H	-2.137436	2.995795	0.598810
H	-1.438537	1.944706	1.818256
H	-7.736730	2.902727	-0.855628
H	-7.764843	4.613969	-1.271100
H	-7.032927	4.088366	0.241135
H	-4.806850	5.290296	-0.452104
H	-4.118500	4.959421	-2.039885
H	-5.647654	5.811742	-1.908567
H	-0.942829	-1.106822	-0.952662
H	0.365985	-0.737458	1.777256
H	2.522522	-1.952409	-1.762102
H	1.177119	-0.825508	-1.943439
H	0.861734	-2.507612	-1.559045
H	2.550440	-1.111502	1.916793
H	6.755099	-1.515784	2.164982
H	6.592595	-1.621899	0.408946
H	6.727543	-5.674844	1.577533

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	1.347703
O1	C18	1.418674
O2	C17	1.202594
C3	C8	1.540197
C3	H21	1.095315
C3	C4	1.530198
C3	C9	1.523747
C4	H23	1.096042
C4	H22	1.094972
C4	C5	1.527301
C5	C6	1.524326
C5	H25	1.094876
C5	H24	1.093103
C6	H27	1.096125
C6	H26	1.096295
C6	C7	1.529651
C7	C11	1.525653
C7	H28	1.096960
C7	C10	1.525005
C8	H30	1.093432
C8	H29	1.095333
C8	C12	1.492463
C9	H33	1.091370
C9	H31	1.091381
C9	H32	1.090429
C10	H34	1.091158
C10	H36	1.092569
C10	H35	1.091024
C11	H37	1.093049
C11	H39	1.091010
C11	H38	1.090207
C12	C13	1.335476
C12	H40	1.085350
C13	H41	1.086587
C13	C14	1.460416
C14	C16	1.347711
C14	C15	1.496640
C15	H42	1.082430
C15	H44	1.091558
C15	H43	1.091615
C16	H45	1.083613
C16	C17	1.467199
C18	H46	1.090417
C18	C19	1.456952
C18	H47	1.092420
C19	C20	1.198654
C20	H48	1.063217

Total SCF energy

	Value	Units
Total Energy	-853.22878363	Eh
Nuclear Repulsion	1423.04486776	Eh
Electronic Energy	-2276.27365139	Eh
One Electron Energy	-3980.12454559	Eh
Two Electron Energy	1703.85089420	Eh
Potential Energy	-1702.42275333	Eh
Kinetic Energy	849.19396970	Eh
Virial Ratio	2.00475135
Dispersion correction	-0.019255681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.24350	48.40262	-0.84089
y	28.60117	-28.18964	0.41153
z	-8.80712	9.06569	0.25857
μ [Debye]			2.46869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22878363	Eh
Final Single Point Energy	-853.24803931
Nuclear Repulsion	1423.04486776	Eh
Dispersion correction	-0.019255681	Eh

Report data

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