Kinoprene_CONF1_gas

Title:	Kinoprene_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350492
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_CONF1_gas
O	3.146744	-1.203838	1.265572
O	2.835290	-1.456253	-0.935161
C	-4.335275	0.045525	0.156010
C	-3.289855	1.054375	0.654607
C	-2.284233	1.515739	-0.401475
C	-1.019582	2.098517	0.217162
C	-0.042458	2.741006	-0.769155
C	-3.859860	-1.409572	0.355690
C	-5.673224	0.233253	0.863472
C	1.154415	3.321680	-0.022095
C	0.431173	1.768271	-1.844355
C	-2.543712	-1.692778	-0.281873
C	-1.391857	-1.770869	0.389748
C	-0.067111	-1.836496	-0.217932
C	0.014558	-2.101877	-1.688621
C	0.983676	-1.585634	0.588802
C	2.381662	-1.427949	0.178793
C	4.506922	-0.877752	1.028955
C	4.664838	0.508870	0.608972
C	4.797020	1.656177	0.286842
H	-4.494026	0.210198	-0.916632
H	-3.795962	1.936930	1.057422
H	-2.752992	0.618481	1.505125
H	-2.016652	0.680732	-1.051280
H	-2.761811	2.257914	-1.050969
H	-0.500913	1.302733	0.765564
H	-1.300647	2.846609	0.967186
H	-0.565584	3.567397	-1.266304
H	-4.620711	-2.085728	-0.046680
H	-3.799744	-1.607208	1.430575
H	-5.565015	0.112880	1.943707
H	-6.077270	1.230036	0.683241
H	-6.415926	-0.490886	0.524588
H	1.726382	2.532828	0.472246
H	0.843849	4.036219	0.742379
H	1.832769	3.839855	-0.702200
H	1.137896	2.248638	-2.522717
H	0.941791	0.909175	-1.403218
H	-0.392707	1.392966	-2.452903
H	-2.539619	-1.757456	-1.366076
H	-1.418413	-1.682172	1.472289
H	-0.641194	-2.930436	-1.957237
H	1.020491	-2.328934	-2.018791
H	-0.323857	-1.226299	-2.247613
H	0.793084	-1.421678	1.642845
H	4.955140	-1.545004	0.289346
H	5.015195	-1.036439	1.980459
H	4.906711	2.671353	-0.009544

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	1.418592
O1	C17	1.347837
O2	C17	1.203110
C3	C9	1.525074
C3	C8	1.543761
C3	H21	1.096759
C3	C4	1.535995
C4	H23	1.096178
C4	H22	1.094215
C4	C5	1.529523
C5	H24	1.091367
C5	H25	1.095786
C5	C6	1.523707
C6	H27	1.095981
C6	H26	1.096829
C6	C7	1.529832
C7	C10	1.525708
C7	C11	1.525318
C7	H28	1.097151
C8	H30	1.094555
C8	C12	1.489610
C8	H29	1.094524
C9	H32	1.090556
C9	H31	1.092294
C9	H33	1.091250
C10	H35	1.091530
C10	H34	1.092615
C10	H36	1.091427
C11	H39	1.090854
C11	H38	1.092419
C11	H37	1.091048
C12	H40	1.086138
C12	C13	1.335643
C13	H41	1.086493
C13	C14	1.458950
C14	C15	1.496671
C14	C16	1.348297
C15	H43	1.082806
C15	H44	1.092535
C15	H42	1.090264
C16	C17	1.465379
C16	H45	1.083611
C18	C19	1.457410
C18	H47	1.090359
C18	H46	1.092312
C19	C20	1.198980
C20	H48	1.063230

Total SCF energy

	Value	Units
Total Energy	-853.22569449	Eh
Nuclear Repulsion	1585.66229823	Eh
Electronic Energy	-2438.88799271	Eh
One Electron Energy	-4305.59207589	Eh
Two Electron Energy	1866.70408318	Eh
Potential Energy	-1702.41686723	Eh
Kinetic Energy	849.19117275	Eh
Virial Ratio	2.00475102
Dispersion correction	-0.024705182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.22992	24.44284	-0.78708
y	13.47941	-13.41145	0.06796
z	-3.59398	3.89962	0.30564
μ [Debye]			2.15309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22569449	Eh
Final Single Point Energy	-853.25039967
Nuclear Repulsion	1585.66229823	Eh
Dispersion correction	-0.024705182	Eh

Report data

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