Kinoprene_CONF422_gas

Title:	Kinoprene_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350369
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_CONF422_gas
O	4.179875	-0.951485	0.500634
O	3.256573	-2.877237	1.161586
C	-3.836977	0.040018	-0.401119
C	-3.365373	0.841195	0.813870
C	-2.557154	2.102678	0.519527
C	-3.283330	3.125672	-0.346374
C	-2.500804	4.416941	-0.598331
C	-2.679528	-0.373718	-1.326207
C	-4.662987	-1.163111	0.045680
C	-3.200740	5.266312	-1.654038
C	-2.292039	5.225465	0.678206
C	-1.642761	-1.223398	-0.670329
C	-0.357426	-0.881675	-0.547416
C	0.686897	-1.694345	0.070858
C	0.296551	-3.033633	0.612596
C	1.929864	-1.173855	0.097498
C	3.140144	-1.796907	0.646217
C	5.445771	-1.414712	0.940819
C	6.064628	-2.323932	-0.014954
C	6.599773	-3.052920	-0.801788
H	-4.495555	0.676391	-1.001997
H	-4.246635	1.117857	1.402532
H	-2.769189	0.187081	1.458543
H	-2.289048	2.553986	1.478138
H	-1.605470	1.838774	0.047509
H	-4.248267	3.375300	0.111976
H	-3.523066	2.676179	-1.315819
H	-1.514363	4.139460	-0.990217
H	-2.208295	0.514629	-1.754414
H	-3.103309	-0.927745	-2.171557
H	-5.542327	-0.843267	0.606215
H	-5.012903	-1.749185	-0.805938
H	-4.094707	-1.829622	0.697427
H	-2.642675	6.179123	-1.868042
H	-4.197953	5.562252	-1.320120
H	-3.316268	4.722967	-2.593304
H	-1.729102	4.674940	1.431823
H	-1.742491	6.145778	0.474788
H	-3.250430	5.507181	1.120985
H	-1.977901	-2.180945	-0.284093
H	-0.038992	0.078899	-0.943156
H	1.125818	-3.561176	1.066259
H	-0.109057	-3.655791	-0.187312
H	-0.491989	-2.921708	1.359143
H	2.080327	-0.191206	-0.333651
H	5.374498	-1.896911	1.918697
H	6.060809	-0.520594	1.048890
H	7.063731	-3.706151	-1.500498

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	1.418039
O1	C17	1.347952
O2	C17	1.202611
C3	C9	1.526251
C3	H21	1.095331
C3	C8	1.538393
C3	C4	1.529867
C4	C5	1.526825
C4	H23	1.094945
C4	H22	1.095302
C5	H24	1.092929
C5	C6	1.524347
C5	H25	1.094600
C6	C7	1.530753
C6	H26	1.097043
C6	H27	1.095144
C7	C11	1.525399
C7	C10	1.525077
C7	H28	1.097104
C8	H30	1.095971
C8	H29	1.092969
C8	C12	1.492320
C9	H33	1.091766
C9	H31	1.090751
C9	H32	1.091411
C10	H36	1.091234
C10	H34	1.091081
C10	H35	1.092481
C11	H39	1.092671
C11	H38	1.091035
C11	H37	1.089915
C12	H40	1.085538
C12	C13	1.335653
C13	H41	1.086606
C13	C14	1.460584
C14	C15	1.496510
C14	C16	1.347808
C15	H44	1.091629
C15	H42	1.082495
C15	H43	1.091536
C16	H45	1.083572
C16	C17	1.467673
C18	H47	1.090595
C18	H46	1.092630
C18	C19	1.457109
C19	C20	1.198712
C20	H48	1.063091

Total SCF energy

	Value	Units
Total Energy	-853.22872809	Eh
Nuclear Repulsion	1462.92646397	Eh
Electronic Energy	-2316.15519206	Eh
One Electron Energy	-4059.86757211	Eh
Two Electron Energy	1743.71238006	Eh
Potential Energy	-1702.41613654	Eh
Kinetic Energy	849.18740845	Eh
Virial Ratio	2.00475904
Dispersion correction	-0.019746139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.85698	39.15206	-0.70492
y	24.34419	-23.77648	0.56771
z	-2.69218	2.43560	-0.25657
μ [Debye]			2.39123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22872809	Eh
Final Single Point Energy	-853.24847423
Nuclear Repulsion	1462.92646397	Eh
Dispersion correction	-0.019746139	Eh

Report data

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