Kinoprene_CONF141_water

Title:	Kinoprene_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350042
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_CONF141_water
O	3.680879	-0.421226	-0.027664
O	3.109585	-2.239079	1.139266
C	-4.316120	-0.293806	-0.394760
C	-3.689010	0.857560	0.391451
C	-2.935153	1.878382	-0.451700
C	-2.340202	2.999108	0.392306
C	-1.552237	4.050564	-0.391155
C	-3.280440	-1.077046	-1.224400
C	-5.099893	-1.213491	0.534916
C	-1.133130	5.191301	0.529079
C	-0.328342	3.456181	-1.080790
C	-2.126857	-1.574619	-0.420960
C	-0.863157	-1.186020	-0.626614
C	0.299487	-1.627644	0.136657
C	0.079309	-2.633477	1.219868
C	1.483491	-1.064599	-0.193264
C	2.791016	-1.337536	0.395764
C	5.023157	-0.557663	0.427527
C	5.710617	-1.665168	-0.224125
C	6.299386	-2.557644	-0.771252
H	-5.023477	0.133494	-1.114307
H	-4.481803	1.368798	0.947994
H	-3.011057	0.447094	1.149115
H	-2.138828	1.378802	-1.007613
H	-3.609581	2.303144	-1.203536
H	-1.682822	2.565464	1.155912
H	-3.148454	3.496855	0.939341
H	-2.212959	4.461891	-1.163851
H	-2.913583	-0.458817	-2.046286
H	-3.790146	-1.931483	-1.682399
H	-5.889306	-0.664283	1.050940
H	-5.572431	-2.029035	-0.015499
H	-4.460954	-1.657552	1.301203
H	-0.467705	4.831468	1.317914
H	-1.995211	5.655259	1.012028
H	-0.601413	5.972055	-0.017952
H	-0.592816	2.701945	-1.822870
H	0.245586	4.227816	-1.597315
H	0.337558	2.983403	-0.353786
H	-2.355117	-2.278451	0.373875
H	-0.663626	-0.476668	-1.425268
H	0.977958	-2.875324	1.773171
H	-0.321220	-3.557844	0.799935
H	-0.665098	-2.263594	1.926665
H	1.484693	-0.314823	-0.976087
H	5.065929	-0.666376	1.513257
H	5.512992	0.381559	0.172250
H	6.801814	-3.362406	-1.260079

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	1.423912
O1	C17	1.345649
O2	C17	1.211223
C3	C4	1.528738
C3	C8	1.540909
C3	H21	1.095759
C3	C9	1.524604
C4	C5	1.523575
C4	H22	1.095274
C4	H23	1.096429
C5	C6	1.523922
C5	H25	1.095688
C5	H24	1.092132
C6	H27	1.095569
C6	H26	1.096946
C6	C7	1.529791
C7	H28	1.096724
C7	C10	1.524389
C7	C11	1.525387
C8	H29	1.091919
C8	C12	1.491257
C8	H30	1.095274
C9	H32	1.091495
C9	H33	1.092076
C9	H31	1.091368
C10	H35	1.091641
C10	H36	1.091578
C10	H34	1.092946
C11	H39	1.093379
C11	H38	1.091610
C11	H37	1.090643
C12	C13	1.337999
C12	H40	1.085930
C13	C14	1.459231
C13	H41	1.086665
C14	C16	1.351937
C14	C15	1.494498
C15	H42	1.082684
C15	H44	1.091108
C15	H43	1.091431
C16	C17	1.459819
C16	H45	1.083964
C18	H46	1.091997
C18	H47	1.089607
C18	C19	1.457333
C19	C20	1.201046
C20	H48	1.067252

Solvation input


CPCM Dielectric	-0.02679602Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23365929	Eh
Nuclear Repulsion	1497.27967974	Eh
Electronic Energy	-2350.51333903	Eh
One Electron Energy	-4129.02929716	Eh
Two Electron Energy	1778.51595813	Eh
Potential Energy	-1702.39096880	Eh
Kinetic Energy	849.15730951	Eh
Virial Ratio	2.00480046
Dispersion correction	-0.020327614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.02807	31.66338	-1.36469
y	19.29011	-18.57195	0.71815
z	0.11255	-0.60014	-0.48759
μ [Debye]			4.11101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23365929	Eh
Final Single Point Energy	-853.25398691
CPCM Dielectric	-0.02679602	Eh
Nuclear Repulsion	1497.27967974	Eh
Dispersion correction	-0.020327614	Eh

Report data

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