Kinoprene_CONF700_gas

Title:	Kinoprene_CONF700_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350321
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_CONF700_gas
O	3.984102	-1.577425	-0.567659
O	3.169005	-2.753386	1.150469
C	-4.007621	0.143063	0.050726
C	-3.273360	1.133559	0.957174
C	-2.412171	2.177299	0.249617
C	-3.192894	3.073112	-0.705531
C	-2.384021	4.189939	-1.375398
C	-3.059371	-0.595949	-0.909100
C	-4.836705	-0.828568	0.886161
C	-1.845844	5.204658	-0.370997
C	-1.261167	3.642465	-2.251412
C	-1.943327	-1.312021	-0.224933
C	-0.650098	-1.127117	-0.502713
C	0.468410	-1.798640	0.153563
C	0.151591	-2.755877	1.259589
C	1.705039	-1.500590	-0.291864
C	2.979468	-2.028912	0.209452
C	5.296100	-1.983012	-0.213741
C	5.836269	-1.214082	0.899209
C	6.311454	-0.574941	1.795053
H	-4.708339	0.701506	-0.579230
H	-4.015304	1.646511	1.578658
H	-2.638942	0.573263	1.652228
H	-1.932306	2.789389	1.018033
H	-1.595390	1.678376	-0.278687
H	-4.031647	3.523587	-0.162577
H	-3.644128	2.463145	-1.495162
H	-3.081134	4.721523	-2.032769
H	-2.649139	0.103013	-1.642835
H	-3.650761	-1.320456	-1.480935
H	-5.564265	-0.292807	1.497301
H	-5.389053	-1.528162	0.256588
H	-4.217919	-1.414340	1.568881
H	-2.641402	5.602763	0.261182
H	-1.378087	6.048382	-0.880599
H	-1.090325	4.767013	0.283795
H	-0.782972	4.440774	-2.820802
H	-0.482204	3.161945	-1.656619
H	-1.633524	2.906815	-2.967282
H	-2.225890	-2.025702	0.542891
H	-0.386633	-0.415295	-1.280587
H	1.036211	-3.202223	1.695701
H	-0.492936	-3.555202	0.889011
H	-0.399687	-2.243927	2.050465
H	1.795501	-0.798740	-1.112523
H	5.901789	-1.815316	-1.104941
H	5.330573	-3.049238	0.022662
H	6.722264	-0.014886	2.599923

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	1.347973
O1	C18	1.418132
O2	C17	1.202622
C3	C4	1.530317
C3	C8	1.538370
C3	H21	1.095312
C3	C9	1.526237
C4	H22	1.095373
C4	C5	1.526983
C4	H23	1.095225
C5	H25	1.093234
C5	H24	1.093338
C5	C6	1.524571
C6	H27	1.095075
C6	C7	1.533069
C6	H26	1.096008
C7	C10	1.525815
C7	H28	1.095758
C7	C11	1.525755
C8	H29	1.093254
C8	C12	1.492112
C8	H30	1.096197
C9	H32	1.091276
C9	H33	1.091848
C9	H31	1.090814
C10	H34	1.091353
C10	H35	1.091037
C10	H36	1.091373
C11	H38	1.091541
C11	H37	1.090950
C11	H39	1.091925
C12	H40	1.085696
C12	C13	1.335587
C13	H41	1.086827
C13	C14	1.460377
C14	C16	1.347772
C14	C15	1.496653
C15	H42	1.082576
C15	H44	1.091552
C15	H43	1.091633
C16	H45	1.083632
C16	C17	1.467859
C18	H46	1.090513
C18	H47	1.092663
C18	C19	1.456603
C19	C20	1.198682
C20	H48	1.063128

Total SCF energy

	Value	Units
Total Energy	-853.22742414	Eh
Nuclear Repulsion	1483.67487047	Eh
Electronic Energy	-2336.90229461	Eh
One Electron Energy	-4101.41681522	Eh
Two Electron Energy	1764.51452061	Eh
Potential Energy	-1702.41474761	Eh
Kinetic Energy	849.18732347	Eh
Virial Ratio	2.00475761
Dispersion correction	-0.020487842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.66724	34.88143	-0.78581
y	21.88780	-21.49926	0.38853
z	-3.45224	2.98782	-0.46442
μ [Debye]			2.52157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22742414	Eh
Final Single Point Energy	-853.24791198
Nuclear Repulsion	1483.67487047	Eh
Dispersion correction	-0.020487842	Eh

Report data

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