Kinoprene_CONF600_gas

Title:	Kinoprene_CONF600_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350339
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_CONF600_gas
O	3.882918	-2.788409	0.639654
O	3.847709	-0.558535	0.786052
C	-3.652673	-0.648708	-0.971263
C	-3.475031	0.831988	-1.321186
C	-4.108502	1.824786	-0.348567
C	-3.677540	3.268867	-0.601674
C	-2.229701	3.602165	-0.225953
C	-3.027890	-1.030467	0.384124
C	-5.113198	-1.083632	-1.014274
C	-1.858423	4.989521	-0.739161
C	-1.993435	3.517259	1.279242
C	-1.623996	-0.553217	0.543069
C	-0.543906	-1.337286	0.510116
C	0.836711	-0.874260	0.629163
C	1.063293	0.598629	0.772235
C	1.802606	-1.813808	0.596914
C	3.251663	-1.598199	0.684933
C	5.300822	-2.756537	0.661660
C	5.868438	-2.396569	-0.631433
C	6.351967	-2.132722	-1.696441
H	-3.110055	-1.215253	-1.736027
H	-2.405552	1.037917	-1.420302
H	-3.892840	1.004493	-2.318405
H	-5.197028	1.764408	-0.428943
H	-3.881005	1.551432	0.686136
H	-4.338656	3.945919	-0.049769
H	-3.832130	3.500848	-1.661153
H	-1.564049	2.880947	-0.715285
H	-3.069123	-2.117207	0.495236
H	-3.640838	-0.618174	1.192974
H	-5.565465	-0.853563	-1.980199
H	-5.211106	-2.158479	-0.853977
H	-5.706019	-0.586019	-0.244617
H	-2.495797	5.755243	-0.290583
H	-1.973092	5.059415	-1.821827
H	-0.824591	5.241654	-0.499071
H	-2.214706	2.528737	1.683932
H	-0.955392	3.742288	1.528649
H	-2.622469	4.234358	1.812267
H	-1.496407	0.516687	0.675453
H	-0.681156	-2.407606	0.383012
H	0.556191	0.970810	1.664659
H	0.632398	1.128109	-0.080021
H	2.112023	0.858126	0.840809
H	1.502754	-2.849558	0.489916
H	5.609824	-3.767173	0.930564
H	5.670442	-2.073642	1.430391
H	6.778292	-1.881756	-2.637460

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	1.418433
O1	C17	1.348011
O2	C17	1.202663
C3	C8	1.540509
C3	C4	1.531817
C3	C9	1.524514
C3	H21	1.095569
C4	H22	1.093625
C4	H23	1.094883
C4	C5	1.527390
C5	H25	1.094115
C5	H24	1.093158
C5	C6	1.528123
C6	H27	1.095541
C6	C7	1.532479
C6	H26	1.095478
C7	C10	1.525119
C7	C11	1.525989
C7	H28	1.096674
C8	H30	1.095413
C8	H29	1.093183
C8	C12	1.491291
C9	H31	1.091095
C9	H33	1.091525
C9	H32	1.091136
C10	H36	1.090882
C10	H34	1.092611
C10	H35	1.090963
C11	H37	1.090830
C11	H39	1.092717
C11	H38	1.091043
C12	C13	1.335082
C12	H40	1.085587
C13	C14	1.461051
C13	H41	1.086544
C14	C15	1.497067
C14	C16	1.347866
C15	H44	1.082532
C15	H42	1.091830
C15	H43	1.091952
C16	C17	1.467651
C16	H45	1.083576
C18	H47	1.092663
C18	H46	1.090494
C18	C19	1.457345
C19	C20	1.199024
C20	H48	1.063134

Total SCF energy

	Value	Units
Total Energy	-853.22722691	Eh
Nuclear Repulsion	1486.06996256	Eh
Electronic Energy	-2339.29718947	Eh
One Electron Energy	-4106.10562438	Eh
Two Electron Energy	1766.80843491	Eh
Potential Energy	-1702.41051257	Eh
Kinetic Energy	849.18328566	Eh
Virial Ratio	2.00476215
Dispersion correction	-0.021313620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.06956	38.16474	-0.90482
y	23.51297	-23.71175	-0.19878
z	-2.91061	2.82028	-0.09033
μ [Debye]			2.36589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22722691	Eh
Final Single Point Energy	-853.24854053
Nuclear Repulsion	1486.06996256	Eh
Dispersion correction	-0.021313620	Eh

Report data

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