Kinoprene_CONF1053_water

Title:	Kinoprene_CONF1053_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350071
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_CONF1053_water
O	3.495569	-2.010121	-1.034101
O	3.300763	-1.473411	1.126412
C	-3.595411	-0.345828	-1.204125
C	-2.944234	1.035791	-1.055971
C	-3.409327	1.851192	0.145110
C	-2.787635	3.244257	0.217316
C	-1.259764	3.290932	0.314047
C	-3.517016	-1.185619	0.076690
C	-5.049463	-0.243091	-1.652614
C	-0.787924	4.737172	0.415818
C	-0.730403	2.474546	1.488199
C	-2.158179	-1.365686	0.678107
C	-1.013580	-1.455081	-0.009474
C	0.315098	-1.575587	0.582186
C	0.419124	-1.594548	2.073251
C	1.355755	-1.645023	-0.278855
C	2.774808	-1.692916	0.057169
C	4.911317	-2.060932	-0.886344
C	5.497473	-0.732258	-0.766222
C	5.981400	0.364013	-0.689189
H	-3.050442	-0.874059	-1.993933
H	-1.859565	0.913676	-1.008188
H	-3.135113	1.605696	-1.971984
H	-4.497528	1.961991	0.120467
H	-3.189248	1.310618	1.070498
H	-3.203497	3.768118	1.085671
H	-3.099885	3.821029	-0.660258
H	-0.838914	2.870334	-0.605870
H	-3.939708	-2.177276	-0.125943
H	-4.174245	-0.753655	0.835604
H	-5.483210	-1.230988	-1.818876
H	-5.668835	0.262054	-0.908720
H	-5.134405	0.314413	-2.586885
H	-1.153530	5.205356	1.333249
H	-1.146263	5.336124	-0.423811
H	0.301649	4.802609	0.424981
H	-0.958573	1.411722	1.389377
H	0.354559	2.564173	1.570552
H	-1.161909	2.817534	2.432228
H	-2.132907	-1.431528	1.760836
H	-1.040134	-1.402959	-1.093813
H	-0.277506	-2.320969	2.492106
H	0.141583	-0.619849	2.480692
H	1.411557	-1.837920	2.431601
H	1.135521	-1.660348	-1.339930
H	5.279948	-2.544732	-1.790208
H	5.200563	-2.684952	-0.038191
H	6.418323	1.334606	-0.612940

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	1.424344
O1	C17	1.345729
O2	C17	1.211648
C3	C4	1.534553
C3	H21	1.095361
C3	C9	1.525111
C3	C8	1.533585
C4	H23	1.095585
C4	C5	1.524397
C4	H22	1.092567
C5	C6	1.527202
C5	H24	1.094105
C5	H25	1.094074
C6	C7	1.531641
C6	H26	1.096089
C6	H27	1.095583
C7	C10	1.524664
C7	H28	1.095566
C7	C11	1.524907
C8	C12	1.496852
C8	H30	1.092929
C8	H29	1.096865
C9	H32	1.091866
C9	H33	1.091278
C9	H31	1.091659
C10	H36	1.091575
C10	H34	1.092952
C10	H35	1.091846
C11	H37	1.091523
C11	H38	1.091768
C11	H39	1.093174
C12	H40	1.085023
C12	C13	1.338232
C13	H41	1.085916
C13	C14	1.459441
C14	C15	1.494810
C14	C16	1.352472
C15	H44	1.082852
C15	H42	1.090147
C15	H43	1.092280
C16	H45	1.083798
C16	C17	1.459081
C18	H47	1.091983
C18	H46	1.089459
C18	C19	1.457183
C19	C20	1.200804
C20	H48	1.067130

Solvation input


CPCM Dielectric	-0.02671451Eh
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	-853.22967677	Eh
Nuclear Repulsion	1523.32496831	Eh
Electronic Energy	-2376.55464507	Eh
One Electron Energy	-4181.27299263	Eh
Two Electron Energy	1804.71834756	Eh
Potential Energy	-1702.37711834	Eh
Kinetic Energy	849.14744158	Eh
Virial Ratio	2.00480745
Dispersion correction	-0.021819148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.78731	31.40270	-1.38462
y	19.19327	-19.50765	-0.31438
z	2.48854	-3.08062	-0.59208
μ [Debye]			3.91020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22967677	Eh
Final Single Point Energy	-853.25149591
CPCM Dielectric	-0.02671451	Eh
Nuclear Repulsion	1523.32496831	Eh
Dispersion correction	-0.021819148	Eh

Report data

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