Kinoprene_CONF139_gas

Title:	Kinoprene_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350466
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_CONF139_gas
O	3.849156	-0.390431	0.618347
O	3.319820	-2.075283	-0.751130
C	-4.250395	-0.550526	0.117574
C	-3.658303	0.418958	-0.910630
C	-3.080017	1.711738	-0.345891
C	-2.452800	2.579500	-1.430773
C	-1.884013	3.914008	-0.945214
C	-3.224306	-0.997626	1.171582
C	-5.492077	0.010665	0.801783
C	-0.759937	3.726526	0.069579
C	-1.396693	4.743137	-2.128896
C	-1.979429	-1.560632	0.575129
C	-0.756999	-1.057534	0.765508
C	0.478833	-1.565792	0.176601
C	0.382056	-2.760636	-0.718966
C	1.615979	-0.913202	0.489550
C	2.973290	-1.228456	0.029226
C	5.221439	-0.593828	0.324287
C	5.785554	-1.720822	1.055631
C	6.277095	-2.627259	1.667577
H	-4.557406	-1.446018	-0.436341
H	-2.870123	-0.095652	-1.469608
H	-4.432909	0.661047	-1.645904
H	-3.857012	2.284485	0.170986
H	-2.325577	1.471784	0.407030
H	-3.203323	2.777168	-2.204051
H	-1.654163	2.013950	-1.925727
H	-2.694365	4.468056	-0.455750
H	-3.695930	-1.759580	1.802230
H	-2.978522	-0.165052	1.836583
H	-6.246457	0.305132	0.070841
H	-5.946939	-0.728341	1.463358
H	-5.259694	0.888137	1.407663
H	-0.337124	4.686391	0.370121
H	0.051110	3.127883	-0.352747
H	-1.100393	3.227861	0.977305
H	-1.023470	5.716987	-1.808347
H	-0.582832	4.236067	-2.652461
H	-2.194638	4.917242	-2.852416
H	-2.111563	-2.427194	-0.067074
H	-0.653097	-0.188205	1.409198
H	1.343783	-3.079882	-1.099942
H	-0.267405	-2.540285	-1.568375
H	-0.071370	-3.594934	-0.180629
H	1.548540	-0.066064	1.161944
H	5.721892	0.326735	0.626149
H	5.381610	-0.730996	-0.747676
H	6.701223	-3.442399	2.202517

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	1.418098
O1	C17	1.347772
O2	C17	1.202562
C3	C4	1.532213
C3	H21	1.096806
C3	C9	1.524746
C3	C8	1.537430
C4	H23	1.095102
C4	H22	1.094764
C4	C5	1.524672
C5	H25	1.092542
C5	H24	1.094953
C5	C6	1.524264
C6	C7	1.529771
C6	H26	1.095589
C6	H27	1.096653
C7	H28	1.096911
C7	C11	1.525136
C7	C10	1.525943
C8	C12	1.490789
C8	H29	1.095774
C8	H30	1.093534
C9	H32	1.091197
C9	H31	1.090906
C9	H33	1.091352
C10	H36	1.090203
C10	H35	1.092946
C10	H34	1.091072
C11	H39	1.091105
C11	H38	1.092525
C11	H37	1.091069
C12	H40	1.086653
C12	C13	1.335547
C13	C14	1.460280
C13	H41	1.086676
C14	C16	1.347929
C14	C15	1.496348
C15	H42	1.082580
C15	H43	1.091719
C15	H44	1.091538
C16	H45	1.083653
C16	C17	1.467507
C18	H46	1.090417
C18	H47	1.092508
C18	C19	1.457122
C19	C20	1.199049
C20	H48	1.063249

Total SCF energy

	Value	Units
Total Energy	-853.22979570	Eh
Nuclear Repulsion	1489.40297549	Eh
Electronic Energy	-2342.63277119	Eh
One Electron Energy	-4112.89122884	Eh
Two Electron Energy	1770.25845766	Eh
Potential Energy	-1702.41933792	Eh
Kinetic Energy	849.18954222	Eh
Virial Ratio	2.00475778
Dispersion correction	-0.020074834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.15094	34.30274	-0.84820
y	19.52703	-19.17873	0.34830
z	-5.35650	5.61065	0.25416
μ [Debye]			2.41853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2297957	Eh
Final Single Point Energy	-853.24987053
Nuclear Repulsion	1489.40297549	Eh
Dispersion correction	-0.020074834	Eh

Report data

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