Kinoprene_CONF750_water

Title:	Kinoprene_CONF750_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349888
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_CONF750_water
O	4.458232	-2.495553	1.579471
O	3.881613	-3.390322	-0.385474
C	-2.487239	0.653768	-0.325052
C	-3.556066	1.583286	0.252336
C	-3.633250	2.948383	-0.421736
C	-4.667250	3.856979	0.234994
C	-4.808414	5.254068	-0.378399
C	-2.317428	-0.573462	0.588012
C	-2.802335	0.242079	-1.758439
C	-3.530703	6.076551	-0.248670
C	-5.274650	5.204751	-1.829565
C	-1.218321	-1.476728	0.141145
C	-0.006598	-1.499101	0.707750
C	1.124681	-2.298039	0.247584
C	0.898690	-3.221677	-0.905481
C	2.292649	-2.127499	0.906318
C	3.576164	-2.747946	0.595404
C	5.781615	-2.994655	1.411061
C	6.520230	-2.255678	0.395116
C	7.140562	-1.636194	-0.425147
H	-1.532421	1.193178	-0.321948
H	-4.532370	1.087576	0.194681
H	-3.354266	1.731423	1.318832
H	-2.644145	3.415842	-0.383081
H	-3.872718	2.827565	-1.481362
H	-4.421683	3.964212	1.297306
H	-5.643822	3.361577	0.201125
H	-5.586633	5.767168	0.197439
H	-3.261783	-1.127866	0.609311
H	-2.121246	-0.230559	1.607110
H	-2.913271	1.106836	-2.412906
H	-2.015382	-0.379337	-2.188220
H	-3.734355	-0.327392	-1.803388
H	-3.183334	6.117637	0.785846
H	-3.690686	7.103910	-0.581269
H	-2.719568	5.665385	-0.852944
H	-6.182840	4.608423	-1.938952
H	-5.492414	6.206275	-2.205187
H	-4.515837	4.773168	-2.485388
H	-1.425417	-2.112080	-0.713692
H	0.180475	-0.853109	1.561124
H	1.735890	-3.879767	-1.101295
H	0.697774	-2.650005	-1.813589
H	0.018086	-3.838019	-0.722112
H	2.302865	-1.449005	1.751297
H	5.776908	-4.061531	1.178591
H	6.263290	-2.872078	2.380695
H	7.689773	-1.081452	-1.152918

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	C17	1.345412
O1	C18	1.424362
O2	C17	1.211638
C3	C8	1.539031
C3	C4	1.529631
C3	C9	1.524261
C3	H21	1.096654
C4	H23	1.095482
C4	H22	1.096459
C4	C5	1.524408
C5	C6	1.525122
C5	H25	1.093046
C5	H24	1.094688
C6	H26	1.095586
C6	C7	1.532330
C6	H27	1.095565
C7	H28	1.095667
C7	C10	1.525075
C7	C11	1.525022
C8	C12	1.491179
C8	H30	1.092992
C8	H29	1.095273
C9	H31	1.090155
C9	H33	1.093151
C9	H32	1.090947
C10	H35	1.091642
C10	H34	1.092052
C10	H36	1.091854
C11	H39	1.091863
C11	H38	1.091588
C11	H37	1.091962
C12	C13	1.337839
C12	H40	1.085038
C13	H41	1.086531
C13	C14	1.459399
C14	C15	1.494569
C14	C16	1.351726
C15	H42	1.082742
C15	H43	1.091713
C15	H44	1.090397
C16	H45	1.083720
C16	C17	1.459121
C18	C19	1.457321
C18	H46	1.091920
C18	H47	1.089599
C19	C20	1.200585
C20	H48	1.067250

Solvation input


CPCM Dielectric	-0.02671534Eh
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	-853.23253362	Eh
Nuclear Repulsion	1407.99695498	Eh
Electronic Energy	-2261.22948860	Eh
One Electron Energy	-3950.48933886	Eh
Two Electron Energy	1689.25985025	Eh
Potential Energy	-1702.39449270	Eh
Kinetic Energy	849.16195908	Eh
Virial Ratio	2.00479364
Dispersion correction	-0.018442659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.18907	43.93870	-1.25036
y	31.86579	-31.24778	0.61800
z	-8.51456	9.10214	0.58758
μ [Debye]			3.84693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23253362	Eh
Final Single Point Energy	-853.25097628
CPCM Dielectric	-0.02671534	Eh
Nuclear Repulsion	1407.99695498	Eh
Dispersion correction	-0.018442659	Eh

Report data

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