Kinoprene_CONF56_water

Title:	Kinoprene_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349922
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_CONF56_water
O	3.713220	-0.230882	1.157699
O	3.381633	-1.440312	-0.691776
C	-4.382542	-0.225108	0.209805
C	-4.235444	1.221447	0.691191
C	-2.902623	1.915182	0.427997
C	-2.551584	2.037424	-1.050166
C	-1.360721	2.950596	-1.346295
C	-3.344616	-1.176131	0.835366
C	-5.790364	-0.718195	0.530815
C	-0.068020	2.435010	-0.723092
C	-1.184745	3.122967	-2.850415
C	-2.038194	-1.235615	0.120835
C	-0.843815	-1.049207	0.692757
C	0.439921	-1.145023	0.008286
C	0.428647	-1.511841	-1.440831
C	1.539862	-0.850087	0.736975
C	2.927427	-0.891642	0.288161
C	5.109226	-0.198299	0.876266
C	5.746888	-1.484564	1.125758
C	6.283811	-2.535614	1.347554
H	-4.260968	-0.253033	-0.879168
H	-5.032037	1.814717	0.228770
H	-4.435814	1.240338	1.768442
H	-2.956456	2.920337	0.859521
H	-2.104294	1.402961	0.968895
H	-3.427296	2.419665	-1.587338
H	-2.348848	1.046990	-1.474290
H	-1.578985	3.934668	-0.913809
H	-3.760802	-2.190328	0.810756
H	-3.196431	-0.930596	1.891278
H	-5.952943	-0.762315	1.610593
H	-6.549437	-0.055412	0.111801
H	-5.965681	-1.717749	0.129739
H	0.186898	1.450343	-1.122193
H	-0.134904	2.346663	0.362077
H	0.767594	3.102429	-0.942662
H	-0.960117	2.165891	-3.328485
H	-2.087824	3.520199	-3.317787
H	-0.365364	3.805620	-3.082840
H	-2.099754	-1.477721	-0.936455
H	-0.804711	-0.796888	1.748660
H	0.024631	-2.516706	-1.576190
H	1.407517	-1.477372	-1.902699
H	-0.228073	-0.833918	-1.989291
H	1.397810	-0.534069	1.764119
H	5.522640	0.555669	1.545462
H	5.300007	0.130451	-0.147495
H	6.768526	-3.467896	1.534784

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	1.424464
O1	C17	1.345426
O2	C17	1.211453
C3	C4	1.531630
C3	C9	1.525826
C3	C8	1.540475
C3	H21	1.096094
C4	H22	1.095611
C4	H23	1.095890
C4	C5	1.525435
C5	H24	1.095193
C5	H25	1.091911
C5	C6	1.524184
C6	H26	1.096145
C6	C7	1.529618
C6	H27	1.096331
C7	H28	1.096850
C7	C11	1.524158
C7	C10	1.524889
C8	H29	1.096545
C8	H30	1.094165
C8	C12	1.490245
C9	H31	1.092840
C9	H33	1.091195
C9	H32	1.091350
C10	H35	1.090812
C10	H34	1.092627
C10	H36	1.091746
C11	H37	1.093162
C11	H38	1.091687
C11	H39	1.091523
C12	H40	1.086401
C12	C13	1.337305
C13	C14	1.457964
C13	H41	1.086336
C14	C15	1.494865
C14	C16	1.351978
C15	H44	1.091636
C15	H42	1.091469
C15	H43	1.082911
C16	C17	1.458937
C16	H45	1.084007
C18	H46	1.089588
C18	H47	1.092044
C18	C19	1.457167
C19	C20	1.200910
C20	H48	1.067311

Solvation input


CPCM Dielectric	-0.02723347Eh
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	-853.23165854	Eh
Nuclear Repulsion	1534.78064713	Eh
Electronic Energy	-2388.01230566	Eh
One Electron Energy	-4204.05801869	Eh
Two Electron Energy	1816.04571303	Eh
Potential Energy	-1702.39280263	Eh
Kinetic Energy	849.16114409	Eh
Virial Ratio	2.00479357
Dispersion correction	-0.022917774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.63784	33.21469	-1.42315
y	14.26524	-13.68298	0.58225
z	-7.87710	8.29143	0.41433
μ [Debye]			4.04781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23165854	Eh
Final Single Point Energy	-853.25457631
CPCM Dielectric	-0.02723347	Eh
Nuclear Repulsion	1534.78064713	Eh
Dispersion correction	-0.022917774	Eh

Report data

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