Kinoprene_CONF39_gas

Title:	Kinoprene_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350376
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_CONF39_gas
O	3.561663	-0.459745	1.197557
O	3.213830	-1.343549	-0.826879
C	-4.369577	-0.361825	0.306876
C	-3.733954	1.027326	0.454454
C	-2.809409	1.450621	-0.682135
C	-2.168280	2.809615	-0.428264
C	-1.190871	3.274273	-1.509638
C	-3.471447	-1.483119	0.860786
C	-5.721198	-0.413004	1.012841
C	-0.786422	4.725271	-1.269773
C	0.047491	2.385271	-1.581889
C	-2.163297	-1.627131	0.163579
C	-0.973348	-1.395525	0.723581
C	0.312500	-1.465854	0.035670
C	0.317941	-1.952458	-1.379829
C	1.396915	-1.058939	0.724907
C	2.780192	-0.997567	0.240135
C	4.943112	-0.338189	0.900741
C	5.661850	-1.593776	1.070622
C	6.277446	-2.609391	1.233421
H	-4.538684	-0.555379	-0.759832
H	-4.530042	1.774266	0.541320
H	-3.188143	1.071811	1.404443
H	-2.033509	0.698500	-0.827687
H	-3.380140	1.486422	-1.616719
H	-1.642484	2.787702	0.534156
H	-2.960689	3.558273	-0.317248
H	-1.705885	3.222446	-2.476764
H	-4.016820	-2.429933	0.777455
H	-3.309819	-1.311657	1.929711
H	-5.614330	-0.196868	2.078315
H	-6.410941	0.322440	0.597389
H	-6.189344	-1.394443	0.921534
H	-0.271399	4.833017	-0.312269
H	-1.654249	5.386464	-1.252788
H	-0.111037	5.085940	-2.047059
H	-0.194702	1.350332	-1.824858
H	0.743765	2.738854	-2.343767
H	0.579422	2.378846	-0.627528
H	-2.216799	-1.918581	-0.881625
H	-0.942939	-1.090535	1.765751
H	1.315460	-2.033538	-1.792465
H	-0.257797	-1.272518	-2.012121
H	-0.164769	-2.928928	-1.442152
H	1.255815	-0.721511	1.744870
H	5.327290	0.402861	1.602602
H	5.098828	0.041958	-0.111655
H	6.814862	-3.516125	1.370939

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	1.418195
O1	C17	1.347815
O2	C17	1.202607
C3	H21	1.097236
C3	C8	1.539725
C3	C9	1.525741
C3	C4	1.534776
C4	H23	1.096525
C4	H22	1.095090
C4	C5	1.525056
C5	H24	1.090363
C5	C6	1.523930
C5	H25	1.095656
C6	H27	1.095776
C6	H26	1.096902
C6	C7	1.529904
C7	H28	1.096931
C7	C10	1.525290
C7	C11	1.526134
C8	H29	1.095825
C8	H30	1.094588
C8	C12	1.489327
C9	H31	1.092415
C9	H33	1.091201
C9	H32	1.090515
C10	H36	1.091055
C10	H34	1.092553
C10	H35	1.091141
C11	H39	1.092610
C11	H38	1.090998
C11	H37	1.090317
C12	H40	1.086396
C12	C13	1.335373
C13	H41	1.086307
C13	C14	1.459991
C14	C16	1.347807
C14	C15	1.496813
C15	H42	1.082537
C15	H43	1.092514
C15	H44	1.091048
C16	H45	1.083555
C16	C17	1.467047
C18	H46	1.090576
C18	H47	1.092568
C18	C19	1.456689
C19	C20	1.198723
C20	H48	1.062965

Total SCF energy

	Value	Units
Total Energy	-853.22806621	Eh
Nuclear Repulsion	1514.35438095	Eh
Electronic Energy	-2367.58244716	Eh
One Electron Energy	-4162.83542252	Eh
Two Electron Energy	1795.25297536	Eh
Potential Energy	-1702.42409939	Eh
Kinetic Energy	849.19603318	Eh
Virial Ratio	2.00474806
Dispersion correction	-0.021182294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.56131	31.69550	-0.86581
y	17.25633	-17.04310	0.21323
z	-6.08967	6.36015	0.27048
μ [Debye]			2.36844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22806621	Eh
Final Single Point Energy	-853.2492485
Nuclear Repulsion	1514.35438095	Eh
Dispersion correction	-0.021182294	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License