Kinoprene_CONF150_gas

Title:	Kinoprene_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350459
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_CONF150_gas
O	3.859010	-2.258685	1.470370
O	3.672445	-1.620902	-0.664239
C	-3.865050	0.098099	0.247059
C	-3.144765	1.261082	0.931912
C	-3.607025	2.653913	0.508098
C	-3.482418	2.941085	-0.988195
C	-2.101777	2.691095	-1.600366
C	-3.128354	-1.226710	0.495459
C	-5.318446	-0.008128	0.693389
C	-2.138063	2.942031	-3.104245
C	-1.017791	3.535133	-0.939102
C	-1.773242	-1.248087	-0.127313
C	-0.631549	-1.462229	0.530649
C	0.704049	-1.461448	-0.061301
C	0.821179	-1.105399	-1.510338
C	1.731372	-1.780036	0.750869
C	3.153311	-1.856171	0.394723
C	5.262699	-2.374126	1.305656
C	5.938012	-1.084685	1.363948
C	6.516886	-0.037406	1.434991
H	-3.857162	0.267423	-0.836622
H	-3.270696	1.158327	2.015655
H	-2.068877	1.174365	0.755886
H	-4.647068	2.812515	0.806843
H	-3.031724	3.392346	1.072865
H	-3.761158	3.985445	-1.167724
H	-4.220837	2.347129	-1.536882
H	-1.841733	1.635749	-1.449957
H	-3.725799	-2.042009	0.071379
H	-3.057013	-1.419884	1.570439
H	-5.835418	-0.819380	0.178331
H	-5.384958	-0.201824	1.766408
H	-5.872921	0.908697	0.491638
H	-2.383944	3.983670	-3.323035
H	-2.886653	2.317991	-3.595611
H	-1.173902	2.727686	-3.568023
H	-1.238924	4.600821	-1.035913
H	-0.913469	3.315101	0.123982
H	-0.045330	3.358472	-1.401083
H	-1.748912	-1.056509	-1.196937
H	-0.680444	-1.656703	1.598325
H	0.267011	-1.821840	-2.120058
H	1.846919	-1.086244	-1.856124
H	0.376686	-0.124427	-1.690507
H	1.508460	-2.018554	1.784021
H	5.511466	-2.880175	0.369742
H	5.600427	-3.003422	2.129749
H	7.025467	0.894763	1.486076

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	1.418027
O1	C17	1.347978
O2	C17	1.202602
C3	C4	1.529825
C3	C8	1.536080
C3	H21	1.096858
C3	C9	1.524091
C4	C5	1.527508
C4	H22	1.095863
C4	H23	1.093636
C5	H25	1.093259
C5	C6	1.528688
C5	H24	1.093660
C6	H26	1.095726
C6	H27	1.095036
C6	C7	1.530823
C7	H28	1.097270
C7	C10	1.525102
C7	C11	1.524695
C8	H30	1.094526
C8	C12	1.491520
C8	H29	1.096128
C9	H32	1.092388
C9	H31	1.091180
C9	H33	1.090282
C10	H34	1.092400
C10	H35	1.091446
C10	H36	1.091165
C11	H37	1.092686
C11	H38	1.090617
C11	H39	1.091016
C12	H40	1.086917
C12	C13	1.335003
C13	C14	1.460900
C13	H41	1.086344
C14	C15	1.496729
C14	C16	1.347780
C15	H44	1.091944
C15	H43	1.082625
C15	H42	1.091855
C16	H45	1.083505
C16	C17	1.467838
C18	H47	1.090506
C18	H46	1.092660
C18	C19	1.456744
C19	C20	1.198722
C20	H48	1.063110

Total SCF energy

	Value	Units
Total Energy	-853.22900489	Eh
Nuclear Repulsion	1497.09911039	Eh
Electronic Energy	-2350.32811529	Eh
One Electron Energy	-4128.23197080	Eh
Two Electron Energy	1777.90385551	Eh
Potential Energy	-1702.41698349	Eh
Kinetic Energy	849.18797860	Eh
Virial Ratio	2.00475869
Dispersion correction	-0.021191384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.68241	36.82654	-0.85588
y	20.49304	-20.52958	-0.03654
z	-8.79500	9.10394	0.30894
μ [Debye]			2.31472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22900489	Eh
Final Single Point Energy	-853.25019628
Nuclear Repulsion	1497.09911039	Eh
Dispersion correction	-0.021191384	Eh

Report data

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