Kinoprene_CONF142_water

Title:	Kinoprene_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350041
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_CONF142_water
O	3.801415	-0.531541	1.330230
O	3.445818	-1.358454	-0.714689
C	-4.361877	-0.457482	0.237518
C	-4.042610	1.037989	0.324318
C	-2.995403	1.550470	-0.657861
C	-2.760377	3.051100	-0.522318
C	-1.557804	3.592857	-1.302292
C	-3.267370	-1.351647	0.843074
C	-5.681506	-0.750043	0.944234
C	-0.235156	3.056702	-0.761794
C	-1.675619	3.334324	-2.800462
C	-1.961644	-1.339152	0.126678
C	-0.774949	-1.161215	0.718861
C	0.510872	-1.163035	0.031380
C	0.500213	-1.328407	-1.454497
C	1.612013	-0.981608	0.795267
C	3.000933	-0.989202	0.350238
C	5.202522	-0.526194	1.074296
C	5.762925	-1.871818	1.085221
C	6.246717	-2.970483	1.116907
H	-4.473837	-0.726932	-0.819917
H	-4.969552	1.598080	0.158199
H	-3.731772	1.273500	1.349143
H	-2.054254	1.021878	-0.504399
H	-3.315245	1.311974	-1.676964
H	-2.622401	3.295252	0.536873
H	-3.662677	3.585678	-0.838497
H	-1.552564	4.678554	-1.154914
H	-3.639644	-2.383190	0.825633
H	-3.122898	-1.092683	1.896538
H	-5.943600	-1.807960	0.886380
H	-5.626219	-0.481350	2.001959
H	-6.501475	-0.181214	0.503444
H	-0.128935	1.982287	-0.929786
H	-0.141983	3.232140	0.311889
H	0.612430	3.542585	-1.248599
H	-0.877751	3.837936	-3.349411
H	-1.605233	2.269751	-3.033708
H	-2.626299	3.696807	-3.197062
H	-2.011868	-1.506425	-0.945613
H	-0.745319	-0.996074	1.792051
H	-0.146106	-0.572763	-1.904839
H	0.083363	-2.299688	-1.726721
H	1.480745	-1.244187	-1.905482
H	1.470499	-0.814555	1.856819
H	5.642392	0.062953	1.878429
H	5.433381	-0.022576	0.133121
H	6.660146	-3.954489	1.130276

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	1.424300
O1	C17	1.345589
O2	C17	1.211750
C3	C4	1.531633
C3	H21	1.096954
C3	C8	1.537587
C3	C9	1.525274
C4	C5	1.524452
C4	H22	1.095682
C4	H23	1.096518
C5	C6	1.524959
C5	H25	1.094418
C5	H24	1.090285
C6	H27	1.095394
C6	H26	1.095688
C6	C7	1.532332
C7	H28	1.095667
C7	C11	1.524871
C7	C10	1.526106
C8	H29	1.096801
C8	H30	1.094404
C8	C12	1.489396
C9	H32	1.092719
C9	H31	1.091434
C9	H33	1.090968
C10	H36	1.091542
C10	H34	1.092644
C10	H35	1.091904
C11	H38	1.092096
C11	H39	1.092006
C11	H37	1.091588
C12	H40	1.086421
C12	C13	1.338128
C13	H41	1.086226
C13	C14	1.458070
C14	C16	1.352387
C14	C15	1.495089
C15	H43	1.091447
C15	H44	1.082554
C15	H42	1.091574
C16	H45	1.083894
C16	C17	1.458495
C18	H47	1.092125
C18	H46	1.089592
C18	C19	1.457695
C19	C20	1.200884
C20	H48	1.067413

Solvation input


CPCM Dielectric	-0.02693085Eh
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	-853.23105615	Eh
Nuclear Repulsion	1506.96155889	Eh
Electronic Energy	-2360.19261504	Eh
One Electron Energy	-4148.45992653	Eh
Two Electron Energy	1788.26731149	Eh
Potential Energy	-1702.39286034	Eh
Kinetic Energy	849.16180419	Eh
Virial Ratio	2.00479208
Dispersion correction	-0.021157661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.62618	34.19299	-1.43318
y	16.58692	-16.14976	0.43716
z	-7.81512	8.28254	0.46743
μ [Debye]			3.98957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23105615	Eh
Final Single Point Energy	-853.25221381
CPCM Dielectric	-0.02693085	Eh
Nuclear Repulsion	1506.96155889	Eh
Dispersion correction	-0.021157661	Eh

Report data

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