Kinoprene_CONF545_water

Title:	Kinoprene_CONF545_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349924
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_CONF545_water
O	4.428141	-1.318756	-0.138443
O	3.597285	-2.541054	1.535772
C	-3.466430	-0.062030	-0.769577
C	-2.635263	1.218827	-0.710782
C	-3.450307	2.489849	-0.504548
C	-2.577139	3.739249	-0.553414
C	-3.305172	5.069842	-0.339340
C	-2.601944	-1.259306	-1.204450
C	-4.200197	-0.339819	0.538184
C	-4.329209	5.349558	-1.434631
C	-3.946748	5.163535	1.041224
C	-1.505204	-1.593472	-0.251408
C	-0.205661	-1.461753	-0.541077
C	0.900103	-1.793344	0.351449
C	0.562005	-2.307789	1.713326
C	2.146765	-1.589899	-0.130428
C	3.410779	-1.882486	0.537441
C	5.743688	-1.537962	0.361867
C	6.201617	-2.899517	0.115750
C	6.594398	-4.012366	-0.106042
H	-4.220283	0.064103	-1.555116
H	-1.891312	1.134756	0.089487
H	-2.065466	1.312155	-1.642334
H	-4.227219	2.543533	-1.274093
H	-3.972083	2.441094	0.454799
H	-2.063936	3.773802	-1.520733
H	-1.788143	3.646375	0.201066
H	-2.541872	5.853706	-0.398262
H	-2.181071	-1.056065	-2.192506
H	-3.253795	-2.133127	-1.308498
H	-3.517696	-0.354968	1.390727
H	-4.956158	0.418931	0.742125
H	-4.712616	-1.303294	0.506097
H	-4.748026	6.352493	-1.333489
H	-5.163659	4.646325	-1.399011
H	-3.881470	5.279470	-2.428155
H	-4.774592	4.460509	1.152879
H	-3.225350	4.952019	1.833131
H	-4.347269	6.163091	1.220183
H	-1.807170	-1.961467	0.724382
H	0.070520	-1.091660	-1.524558
H	-0.108458	-1.609462	2.217021
H	1.427920	-2.459067	2.345643
H	0.026525	-3.256136	1.637730
H	2.241897	-1.164053	-1.122447
H	5.809765	-1.298955	1.425300
H	6.378899	-0.832662	-0.173178
H	6.942972	-5.003786	-0.296089

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	1.424439
O1	C17	1.345227
O2	C17	1.210438
C3	C4	1.528035
C3	H21	1.096027
C3	C8	1.539455
C3	C9	1.525064
C4	H23	1.095978
C4	C5	1.523918
C4	H22	1.095884
C5	H24	1.094840
C5	H25	1.093149
C5	C6	1.525061
C6	C7	1.531776
C6	H26	1.095572
C6	H27	1.095619
C7	H28	1.095692
C7	C11	1.525239
C7	C10	1.525305
C8	H29	1.093021
C8	H30	1.095125
C8	C12	1.490904
C9	H31	1.092184
C9	H32	1.090308
C9	H33	1.091736
C10	H36	1.092004
C10	H34	1.091566
C10	H35	1.091839
C11	H38	1.091912
C11	H39	1.091584
C11	H37	1.091805
C12	C13	1.337935
C12	H40	1.085712
C13	H41	1.086499
C13	C14	1.459202
C14	C15	1.494548
C14	C16	1.351947
C15	H43	1.082829
C15	H42	1.091279
C15	H44	1.091703
C16	H45	1.083742
C16	C17	1.459242
C18	H46	1.091962
C18	H47	1.089594
C18	C19	1.457431
C19	C20	1.200792
C20	H48	1.067958

Solvation input


CPCM Dielectric	-0.02667120Eh
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	-853.23244440	Eh
Nuclear Repulsion	1437.17589202	Eh
Electronic Energy	-2290.40833642	Eh
One Electron Energy	-4008.88099708	Eh
Two Electron Energy	1718.47266066	Eh
Potential Energy	-1702.39632607	Eh
Kinetic Energy	849.16388167	Eh
Virial Ratio	2.00479126
Dispersion correction	-0.019070289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.68933	42.51782	-1.17151
y	28.06198	-27.30614	0.75584
z	-1.82707	1.16263	-0.66444
μ [Debye]			3.92559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2324444	Eh
Final Single Point Energy	-853.25151469
CPCM Dielectric	-0.0266712	Eh
Nuclear Repulsion	1437.17589202	Eh
Dispersion correction	-0.019070289	Eh

Report data

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