Kinoprene_CONF312_gas

Title:	Kinoprene_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350396
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_CONF312_gas
O	3.666943	-1.250457	-0.643571
O	3.000520	-2.387462	1.163508
C	-4.299677	-0.064747	-0.066722
C	-3.488829	1.073940	0.552485
C	-2.710654	1.931508	-0.437080
C	-1.944891	3.052895	0.257896
C	-0.953379	3.822241	-0.621384
C	-3.435072	-1.010671	-0.922267
C	-5.061026	-0.825621	1.014673
C	0.185082	2.935280	-1.119118
C	-1.637849	4.533675	-1.783457
C	-2.252005	-1.559604	-0.196396
C	-0.985317	-1.335202	-0.556508
C	0.203668	-1.809520	0.145943
C	0.001652	-2.651848	1.366060
C	1.396702	-1.435179	-0.357621
C	2.725151	-1.763159	0.173003
C	5.019537	-1.442893	-0.263787
C	5.450107	-0.492041	0.752382
C	5.836067	0.298723	1.566670
H	-5.039668	0.374950	-0.745740
H	-4.169930	1.713601	1.123982
H	-2.788147	0.657090	1.284998
H	-2.007390	1.302081	-0.986278
H	-3.398152	2.344916	-1.182107
H	-1.393723	2.627617	1.103645
H	-2.660017	3.759166	0.693104
H	-0.508382	4.592498	0.018519
H	-3.101886	-0.495431	-1.825877
H	-4.067437	-1.838610	-1.261622
H	-4.386771	-1.271705	1.748586
H	-5.732030	-0.160993	1.560363
H	-5.667029	-1.627941	0.590754
H	0.953698	3.528039	-1.617197
H	-0.163090	2.193711	-1.840955
H	0.663750	2.396947	-0.299278
H	-2.066793	3.825110	-2.494581
H	-2.444026	5.182875	-1.436999
H	-0.930379	5.154870	-2.334955
H	-2.458387	-2.160944	0.683652
H	-0.801359	-0.733240	-1.442432
H	-0.544927	-2.085730	2.122880
H	0.933059	-2.989370	1.802649
H	-0.605122	-3.525699	1.122481
H	1.402932	-0.821408	-1.250740
H	5.601084	-1.293417	-1.174229
H	5.193086	-2.463480	0.085292
H	6.167073	0.991380	2.301914

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	1.347824
O1	C18	1.418019
O2	C17	1.202781
C3	C9	1.525777
C3	C8	1.540867
C3	H21	1.096351
C3	C4	1.528888
C4	H23	1.096036
C4	C5	1.523226
C4	H22	1.095296
C5	C6	1.525416
C5	H25	1.094817
C5	H24	1.091960
C6	C7	1.532359
C6	H27	1.095276
C6	H26	1.095417
C7	C10	1.526608
C7	H28	1.095807
C7	C11	1.524812
C8	H29	1.092244
C8	H30	1.095687
C8	C12	1.492603
C9	H31	1.091897
C9	H32	1.090759
C9	H33	1.091176
C10	H36	1.091358
C10	H35	1.091878
C10	H34	1.090970
C11	H37	1.091675
C11	H38	1.091520
C11	H39	1.091122
C12	C13	1.335865
C12	H40	1.085674
C13	C14	1.460171
C13	H41	1.086766
C14	C16	1.347976
C14	C15	1.496333
C15	H43	1.082613
C15	H42	1.091794
C15	H44	1.091385
C16	C17	1.467620
C16	H45	1.083704
C18	H46	1.090617
C18	H47	1.092508
C18	C19	1.456746
C19	C20	1.198890
C20	H48	1.062978

Total SCF energy

	Value	Units
Total Energy	-853.22808412	Eh
Nuclear Repulsion	1511.76742066	Eh
Electronic Energy	-2364.99550477	Eh
One Electron Energy	-4157.65982851	Eh
Two Electron Energy	1792.66432373	Eh
Potential Energy	-1702.41975453	Eh
Kinetic Energy	849.19167042	Eh
Virial Ratio	2.00475324
Dispersion correction	-0.020958719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.90435	31.16042	-0.74393
y	17.91310	-17.61279	0.30031
z	-3.29227	2.89158	-0.40069
μ [Debye]			2.27937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22808412	Eh
Final Single Point Energy	-853.24904284
Nuclear Repulsion	1511.76742066	Eh
Dispersion correction	-0.020958719	Eh

Report data

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