Kinoprene_CONF653_gas

Title:	Kinoprene_CONF653_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350329
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_CONF653_gas
O	4.805756	-1.785794	-0.032908
O	3.678095	-3.714130	0.075262
C	-2.784493	0.512455	-0.491338
C	-3.664656	1.749781	-0.292016
C	-2.904368	3.061774	-0.137139
C	-3.800989	4.271423	0.117190
C	-4.849722	4.575495	-0.955662
C	-1.971195	0.197248	0.775852
C	-3.637934	-0.677305	-0.919454
C	-5.664967	5.799460	-0.551243
C	-4.223852	4.778488	-2.331099
C	-1.042234	-0.962332	0.625303
C	0.283552	-0.840253	0.522255
C	1.234512	-1.937142	0.361854
C	0.690560	-3.330870	0.330595
C	2.535770	-1.602838	0.254782
C	3.677344	-2.511720	0.097706
C	6.021434	-2.506997	-0.146196
C	6.504061	-2.984312	1.143010
C	6.932884	-3.363849	2.196309
H	-2.070898	0.727511	-1.295791
H	-4.337158	1.826917	-1.151888
H	-4.312835	1.593783	0.579146
H	-2.200451	2.992559	0.696274
H	-2.289504	3.228563	-1.027080
H	-3.167449	5.156760	0.242195
H	-4.312458	4.133339	1.076037
H	-5.539520	3.726473	-1.018150
H	-2.673182	-0.004481	1.593501
H	-1.394321	1.075883	1.071453
H	-3.036491	-1.555916	-1.153940
H	-4.344442	-0.956654	-0.134055
H	-4.218495	-0.439185	-1.811604
H	-5.030941	6.686310	-0.479176
H	-6.143649	5.658627	0.419266
H	-6.449572	6.014864	-1.277963
H	-4.980560	5.037871	-3.073014
H	-3.491902	5.589629	-2.311381
H	-3.713549	3.883974	-2.690484
H	-1.493457	-1.948533	0.589447
H	0.712594	0.157262	0.562559
H	-0.021685	-3.436311	-0.490079
H	0.146051	-3.540474	1.253107
H	1.462690	-4.080584	0.212805
H	2.795433	-0.551346	0.288348
H	6.738768	-1.802443	-0.568489
H	5.922624	-3.345879	-0.839087
H	7.299204	-3.707628	3.133288

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	1.418041
O1	C17	1.348088
O2	C17	1.202620
C3	C4	1.531467
C3	C9	1.525508
C3	H21	1.096636
C3	C8	1.538369
C4	C5	1.524254
C4	H23	1.096993
C4	H22	1.094344
C5	H24	1.093100
C5	H25	1.094473
C5	C6	1.527044
C6	H27	1.095470
C6	H26	1.095820
C6	C7	1.530788
C7	C10	1.525211
C7	C11	1.524712
C7	H28	1.095703
C8	C12	1.493405
C8	H30	1.091862
C8	H29	1.096371
C9	H31	1.090264
C9	H33	1.090726
C9	H32	1.092722
C10	H34	1.092559
C10	H35	1.091264
C10	H36	1.090929
C11	H39	1.090744
C11	H38	1.092744
C11	H37	1.091020
C12	H40	1.085118
C12	C13	1.335377
C13	C14	1.460554
C13	H41	1.086618
C14	C16	1.347774
C14	C15	1.496442
C15	H44	1.082650
C15	H43	1.091537
C15	H42	1.091749
C16	H45	1.083599
C16	C17	1.467628
C18	H47	1.092513
C18	C19	1.456987
C18	H46	1.090548
C19	C20	1.198906
C20	H48	1.063158

Total SCF energy

	Value	Units
Total Energy	-853.22882961	Eh
Nuclear Repulsion	1413.15587643	Eh
Electronic Energy	-2266.38470604	Eh
One Electron Energy	-3960.29459904	Eh
Two Electron Energy	1693.90989300	Eh
Potential Energy	-1702.41561086	Eh
Kinetic Energy	849.18678124	Eh
Virial Ratio	2.00475990
Dispersion correction	-0.018650544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.40874	46.72647	-0.68227
y	30.51295	-29.80634	0.70661
z	-7.15558	7.07307	-0.08252
μ [Debye]			2.50544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22882961	Eh
Final Single Point Energy	-853.24748016
Nuclear Repulsion	1413.15587643	Eh
Dispersion correction	-0.018650544	Eh

Report data

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