Kinoprene_CONF102_gas

Title:	Kinoprene_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350488
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_CONF102_gas
O	3.524121	-1.546122	1.343777
O	3.235374	-1.649078	-0.870389
C	-4.001667	0.139915	0.134098
C	-3.215364	1.117982	1.014322
C	-3.153444	2.551620	0.490039
C	-2.394494	2.723221	-0.827530
C	-0.974070	2.152376	-0.860787
C	-3.528935	-1.309761	0.363912
C	-5.502801	0.266107	0.367810
C	-0.345884	2.372064	-2.233199
C	-0.086372	2.736529	0.231885
C	-2.193373	-1.536764	-0.258010
C	-1.039969	-1.642422	0.406889
C	0.283381	-1.704369	-0.208765
C	0.351467	-1.772688	-1.702392
C	1.345815	-1.652819	0.619061
C	2.761689	-1.621761	0.234702
C	4.924006	-1.435122	1.145403
C	5.323454	-0.094123	0.738900
C	5.675584	1.008736	0.427641
H	-3.808956	0.377878	-0.918746
H	-3.663982	1.121020	2.013703
H	-2.194993	0.751869	1.154397
H	-4.166142	2.946568	0.362598
H	-2.694450	3.180460	1.257533
H	-2.350444	3.792309	-1.063682
H	-2.968328	2.270959	-1.643206
H	-1.034896	1.070887	-0.697595
H	-4.256110	-1.998065	-0.078487
H	-3.502764	-1.524380	1.436526
H	-6.069637	-0.365094	-0.318260
H	-5.766962	-0.029607	1.385610
H	-5.845102	1.291963	0.225195
H	-0.954502	1.935749	-3.027737
H	0.646385	1.921740	-2.291523
H	-0.236944	3.437022	-2.451487
H	-0.466228	2.522836	1.231748
H	0.922444	2.325069	0.177050
H	-0.007452	3.822268	0.134406
H	-2.183466	-1.534706	-1.344169
H	-1.063590	-1.630681	1.493081
H	-0.050106	-0.854262	-2.137195
H	-0.264163	-2.595137	-2.069622
H	1.360809	-1.903907	-2.070881
H	1.160897	-1.600139	1.685399
H	5.280449	-2.164869	0.414471
H	5.372982	-1.675949	2.109476
H	5.981829	1.984518	0.136976

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	C18	1.418221
O1	C17	1.347988
O2	C17	1.202643
C3	C8	1.542028
C3	H21	1.096469
C3	C9	1.524450
C3	C4	1.532867
C4	H23	1.093077
C4	C5	1.527752
C4	H22	1.095459
C5	H25	1.093235
C5	H24	1.094432
C5	C6	1.530176
C6	H26	1.095745
C6	H27	1.095059
C6	C7	1.531200
C7	H28	1.095422
C7	C10	1.525252
C7	C11	1.524196
C8	H30	1.094188
C8	C12	1.490652
C8	H29	1.094652
C9	H32	1.092312
C9	H31	1.091059
C9	H33	1.090821
C10	H34	1.091823
C10	H36	1.092544
C10	H35	1.091234
C11	H38	1.090879
C11	H37	1.090725
C11	H39	1.092959
C12	H40	1.086206
C12	C13	1.335513
C13	H41	1.086512
C13	C14	1.460864
C14	C15	1.496738
C14	C16	1.347857
C15	H44	1.082485
C15	H43	1.091000
C15	H42	1.092621
C16	C17	1.467445
C16	H45	1.083534
C18	C19	1.457080
C18	H47	1.090419
C18	H46	1.092632
C19	C20	1.198823
C20	H48	1.063213

Total SCF energy

	Value	Units
Total Energy	-853.22725249	Eh
Nuclear Repulsion	1553.28201905	Eh
Electronic Energy	-2406.50927155	Eh
One Electron Energy	-4240.69028969	Eh
Two Electron Energy	1834.18101814	Eh
Potential Energy	-1702.41323391	Eh
Kinetic Energy	849.18598141	Eh
Virial Ratio	2.00475899
Dispersion correction	-0.023139618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.24067	30.46198	-0.77869
y	16.40400	-16.35501	0.04899
z	-4.93197	5.28691	0.35494
μ [Debye]			2.17875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22725249	Eh
Final Single Point Energy	-853.25039211
Nuclear Repulsion	1553.28201905	Eh
Dispersion correction	-0.023139618	Eh

Report data

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