Kinoprene_CONF100_water

Title:	Kinoprene_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350076
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_CONF100_water
O	4.887778	-2.910458	-0.410801
O	4.015273	-3.072299	1.639803
C	-2.274449	0.928603	-0.190315
C	-3.345552	1.614537	-1.040842
C	-4.082060	2.751355	-0.340837
C	-5.229925	3.305635	-1.176682
C	-6.082512	4.362981	-0.472518
C	-1.734299	-0.302129	-0.937487
C	-1.144767	1.878542	0.189005
C	-5.284766	5.617752	-0.134677
C	-7.296877	4.720480	-1.322734
C	-0.767474	-1.094555	-0.128277
C	0.505090	-1.318112	-0.474837
C	1.480296	-2.047554	0.329701
C	1.016464	-2.627242	1.627222
C	2.733151	-2.142658	-0.168929
C	3.890126	-2.753227	0.477944
C	6.112903	-3.448461	0.078472
C	6.833563	-2.494385	0.912214
C	7.437622	-1.702635	1.582295
H	-2.751841	0.575680	0.732123
H	-2.884134	1.989863	-1.961705
H	-4.077506	0.862086	-1.353295
H	-4.476940	2.390136	0.615605
H	-3.380459	3.553091	-0.098469
H	-5.879727	2.475112	-1.473746
H	-4.833788	3.727677	-2.108191
H	-6.444798	3.927466	0.466703
H	-1.273571	0.011160	-1.878867
H	-2.582970	-0.944992	-1.195245
H	-0.390777	1.384455	0.803458
H	-0.642348	2.262060	-0.702933
H	-1.508970	2.734529	0.757505
H	-4.460008	5.414529	0.549180
H	-5.918022	6.370280	0.339025
H	-4.862419	6.065786	-1.037758
H	-7.940727	5.441827	-0.816052
H	-6.993363	5.163569	-2.274397
H	-7.901154	3.839397	-1.546928
H	-1.151682	-1.486555	0.809411
H	0.869128	-0.909048	-1.413127
H	0.759030	-1.831022	2.328621
H	1.750827	-3.267508	2.100092
H	0.109377	-3.212010	1.470336
H	2.925059	-1.721351	-1.149073
H	6.700887	-3.686044	-0.807628
H	5.947279	-4.380433	0.623436
H	7.972742	-1.005597	2.186913

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	1.424699
O1	C17	1.345325
O2	C17	1.211357
C3	C8	1.537768
C3	H21	1.096973
C3	C4	1.530086
C3	C9	1.523958
C4	H22	1.096250
C4	H23	1.095247
C4	C5	1.524732
C5	H25	1.092596
C5	H24	1.095988
C5	C6	1.524289
C6	H26	1.095563
C6	H27	1.096701
C6	C7	1.529945
C7	H28	1.096841
C7	C10	1.524790
C7	C11	1.524912
C8	H29	1.093900
C8	H30	1.095424
C8	C12	1.489131
C9	H31	1.090952
C9	H32	1.093190
C9	H33	1.090206
C10	H35	1.091652
C10	H34	1.090498
C10	H36	1.093008
C11	H37	1.091609
C11	H38	1.092754
C11	H39	1.091660
C12	C13	1.337722
C12	H40	1.086526
C13	C14	1.459587
C13	H41	1.086391
C14	C16	1.351785
C14	C15	1.494904
C15	H43	1.082975
C15	H44	1.090584
C15	H42	1.091879
C16	C17	1.459394
C16	H45	1.083979
C18	H47	1.092240
C18	H46	1.089653
C18	C19	1.457648
C19	C20	1.200318
C20	H48	1.066667

Solvation input


CPCM Dielectric	-0.02684888Eh
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	-853.23490656	Eh
Nuclear Repulsion	1395.55262903	Eh
Electronic Energy	-2248.78753559	Eh
One Electron Energy	-3925.60918883	Eh
Two Electron Energy	1676.82165325	Eh
Potential Energy	-1702.39249683	Eh
Kinetic Energy	849.15759027	Eh
Virial Ratio	2.00480160
Dispersion correction	-0.018238990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.06504	48.88493	-1.18011
y	33.12646	-32.77848	0.34798
z	-5.57437	4.78884	-0.78553
μ [Debye]			3.71034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23490656	Eh
Final Single Point Energy	-853.25314555
CPCM Dielectric	-0.02684888	Eh
Nuclear Repulsion	1395.55262903	Eh
Dispersion correction	-0.018238990	Eh

Report data

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