Kinoprene_CONF382_gas

Title:	Kinoprene_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350377
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_CONF382_gas
O	4.019495	-3.046007	1.270134
O	4.051079	-1.671874	-0.495100
C	-3.382700	0.194613	0.800109
C	-3.556255	1.135780	-0.393796
C	-4.366533	2.390372	-0.089508
C	-4.697219	3.221451	-1.326885
C	-3.498617	3.729149	-2.132235
C	-2.779881	-1.155495	0.371263
C	-2.566650	0.825738	1.922947
C	-3.979849	4.531424	-3.337468
C	-2.544991	4.561409	-1.282441
C	-1.390142	-1.051930	-0.161659
C	-0.323960	-1.615942	0.410860
C	1.052367	-1.517995	-0.067689
C	1.307084	-0.687520	-1.286423
C	1.989217	-2.185214	0.634824
C	3.431549	-2.233849	0.369000
C	5.430201	-3.171525	1.198472
C	6.114730	-2.057060	1.840459
C	6.694578	-1.163877	2.391628
H	-4.382468	-0.028736	1.191494
H	-2.570501	1.422058	-0.775416
H	-4.047972	0.589793	-1.207660
H	-5.305788	2.099326	0.391972
H	-3.840695	3.010234	0.641278
H	-5.300423	4.083537	-1.020621
H	-5.337446	2.629088	-1.989849
H	-2.944376	2.863662	-2.512826
H	-3.426692	-1.594772	-0.396416
H	-2.795914	-1.842688	1.221682
H	-1.579390	1.133008	1.573024
H	-3.061099	1.704295	2.336992
H	-2.414520	0.123649	2.744485
H	-4.532751	5.419200	-3.021903
H	-4.641447	3.941018	-3.973452
H	-3.143946	4.867400	-3.952937
H	-1.719016	4.947029	-1.881849
H	-3.059997	5.419403	-0.843261
H	-2.108532	3.986081	-0.464907
H	-1.263789	-0.470130	-1.069195
H	-0.472442	-2.201104	1.314131
H	0.962585	0.334904	-1.120491
H	0.740027	-1.080678	-2.132334
H	2.353762	-0.654774	-1.561247
H	1.667712	-2.753799	1.499314
H	5.769082	-3.270320	0.164660
H	5.667611	-4.098127	1.722305
H	7.201773	-0.359610	2.866908

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	1.418091
O1	C17	1.348081
O2	C17	1.202623
C3	H21	1.096633
C3	C9	1.524802
C3	C8	1.539510
C3	C4	1.530139
C4	C5	1.524186
C4	H23	1.096477
C4	H22	1.095126
C5	H24	1.094866
C5	H25	1.093061
C5	C6	1.526810
C6	H27	1.095585
C6	C7	1.530684
C6	H26	1.095831
C7	C11	1.524536
C7	C10	1.525718
C7	H28	1.095947
C8	H29	1.095746
C8	H30	1.093482
C8	C12	1.492014
C9	H33	1.091328
C9	H32	1.089851
C9	H31	1.091578
C10	H36	1.091062
C10	H34	1.092441
C10	H35	1.091223
C11	H38	1.092824
C11	H37	1.090975
C11	H39	1.090807
C12	H40	1.085393
C12	C13	1.335152
C13	C14	1.460438
C13	H41	1.086444
C14	C15	1.496624
C14	C16	1.347736
C15	H42	1.091588
C15	H44	1.082652
C15	H43	1.091647
C16	C17	1.467430
C16	H45	1.083512
C18	C19	1.456969
C18	H47	1.090576
C18	H46	1.092414
C19	C20	1.199077
C20	H48	1.063007

Total SCF energy

	Value	Units
Total Energy	-853.22880540	Eh
Nuclear Repulsion	1446.04617981	Eh
Electronic Energy	-2299.27498521	Eh
One Electron Energy	-4026.11660730	Eh
Two Electron Energy	1726.84162209	Eh
Potential Energy	-1702.42000668	Eh
Kinetic Energy	849.19120128	Eh
Virial Ratio	2.00475465
Dispersion correction	-0.019476076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.80145	39.87154	-0.92991
y	28.27951	-28.34300	-0.06349
z	-9.64841	9.86585	0.21744
μ [Debye]			2.43277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2288054	Eh
Final Single Point Energy	-853.24828148
Nuclear Repulsion	1446.04617981	Eh
Dispersion correction	-0.019476076	Eh

Report data

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