Kinoprene_CONF349_gas

Title:	Kinoprene_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350385
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_CONF349_gas
O	3.718047	-1.740273	1.380267
O	3.302954	-2.577438	-0.651290
C	-4.023835	-0.114451	-0.309178
C	-3.101747	1.055650	-0.666486
C	-2.633767	1.906793	0.509914
C	-1.514218	2.878872	0.145373
C	-1.824541	3.870122	-0.978851
C	-3.340042	-1.157155	0.591434
C	-5.333529	0.349479	0.319398
C	-3.047084	4.726544	-0.668846
C	-0.608942	4.749060	-1.252779
C	-2.067500	-1.675171	0.012233
C	-0.866220	-1.542144	0.580526
C	0.400919	-2.000572	0.016120
C	0.359456	-2.705501	-1.303476
C	1.515497	-1.745030	0.729797
C	2.897843	-2.079669	0.365834
C	5.105676	-1.956488	1.183984
C	5.724595	-0.895908	0.399977
C	6.258555	-0.017987	-0.217780
H	-4.270955	-0.617302	-1.252164
H	-2.222860	0.667248	-1.191318
H	-3.623303	1.688931	-1.390927
H	-3.478155	2.452316	0.940203
H	-2.260603	1.261843	1.310632
H	-0.628961	2.297223	-0.134106
H	-1.230792	3.443999	1.040512
H	-2.031606	3.302261	-1.892937
H	-4.035534	-1.991624	0.734586
H	-3.158858	-0.740213	1.585813
H	-6.018455	-0.486725	0.468817
H	-5.172383	0.815291	1.293071
H	-5.839237	1.079135	-0.314945
H	-3.234799	5.448359	-1.465229
H	-2.905505	5.289386	0.257176
H	-3.952585	4.128763	-0.555210
H	-0.357907	5.354949	-0.378984
H	0.269028	4.150609	-1.501051
H	-0.789614	5.431582	-2.084594
H	-2.154536	-2.168974	-0.951799
H	-0.804558	-1.038338	1.541234
H	-0.295683	-3.576236	-1.241895
H	1.336424	-3.031661	-1.636802
H	-0.058591	-2.046299	-2.066752
H	1.406800	-1.233965	1.679062
H	5.294710	-2.924130	0.713472
H	5.541542	-1.975831	2.183480
H	6.723291	0.755855	-0.779590

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	1.418023
O1	C17	1.347961
O2	C17	1.202676
C3	C9	1.525004
C3	C4	1.532009
C3	H21	1.096882
C3	C8	1.538150
C4	H22	1.094873
C4	H23	1.094477
C4	C5	1.525571
C5	C6	1.526833
C5	H25	1.093783
C5	H24	1.093497
C6	H27	1.095889
C6	C7	1.530607
C6	H26	1.095493
C7	C10	1.524524
C7	H28	1.095854
C7	C11	1.524877
C8	H29	1.095692
C8	H30	1.093370
C8	C12	1.491032
C9	H33	1.091114
C9	H32	1.091324
C9	H31	1.091186
C10	H36	1.090957
C10	H34	1.091091
C10	H35	1.092864
C11	H37	1.092537
C11	H39	1.091052
C11	H38	1.091153
C12	H40	1.086634
C12	C13	1.335562
C13	H41	1.086546
C13	C14	1.460942
C14	C16	1.347932
C14	C15	1.496655
C15	H43	1.082568
C15	H44	1.091742
C15	H42	1.091411
C16	C17	1.468105
C16	H45	1.083562
C18	H47	1.090571
C18	H46	1.092450
C18	C19	1.456900
C19	C20	1.198950
C20	H48	1.063222

Total SCF energy

	Value	Units
Total Energy	-853.22863875	Eh
Nuclear Repulsion	1483.57876814	Eh
Electronic Energy	-2336.80740688	Eh
One Electron Energy	-4101.25355560	Eh
Two Electron Energy	1764.44614872	Eh
Potential Energy	-1702.41366181	Eh
Kinetic Energy	849.18502306	Eh
Virial Ratio	2.00476176
Dispersion correction	-0.020193966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58124	34.76150	-0.81974
y	24.01861	-23.84137	0.17724
z	-4.76594	5.05779	0.29185
μ [Debye]			2.25715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22863875	Eh
Final Single Point Energy	-853.24883271
Nuclear Repulsion	1483.57876814	Eh
Dispersion correction	-0.020193966	Eh

Report data

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