Kinoprene_CONF8_octanol

Title:	Kinoprene_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350090
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_CONF8_octanol
O	3.186876	-1.289484	1.213699
O	2.807979	-1.489296	-0.977733
C	-4.310200	0.002736	0.069072
C	-3.329365	1.073131	0.575310
C	-2.252575	1.500577	-0.419661
C	-1.253535	2.475829	0.192907
C	-0.098426	2.888313	-0.724354
C	-3.827820	-1.429658	0.377970
C	-5.694126	0.199085	0.679164
C	0.669178	4.057780	-0.116705
C	0.853980	1.729602	-1.004076
C	-2.516576	-1.752504	-0.246085
C	-1.368924	-1.872001	0.429999
C	-0.053293	-1.963697	-0.192132
C	0.012888	-2.257335	-1.657654
C	1.010010	-1.699299	0.598967
C	2.386312	-1.505810	0.155876
C	4.538828	-0.940991	0.937745
C	4.642541	0.403499	0.383217
C	4.709385	1.521009	-0.051309
H	-4.404729	0.101781	-1.019087
H	-3.895098	1.965500	0.863771
H	-2.855485	0.718223	1.498373
H	-1.728818	0.623699	-0.804159
H	-2.732308	1.969065	-1.286233
H	-0.833608	2.038742	1.107515
H	-1.793474	3.374758	0.511559
H	-0.523792	3.221996	-1.678887
H	-4.583388	-2.132061	0.010590
H	-3.771254	-1.556759	1.463379
H	-5.656271	0.139460	1.769820
H	-6.106137	1.175481	0.418185
H	-6.399370	-0.558872	0.332233
H	0.024094	4.924149	0.043752
H	1.491702	4.376553	-0.760581
H	1.099498	3.785234	0.850840
H	1.675727	2.040865	-1.652622
H	1.293442	1.358733	-0.074217
H	0.359202	0.890379	-1.495358
H	-2.514433	-1.818856	-1.330500
H	-1.385122	-1.772596	1.511878
H	0.989650	-2.603128	-1.975968
H	-0.227840	-1.363746	-2.239482
H	-0.719629	-3.018774	-1.925606
H	0.833164	-1.526584	1.654321
H	5.012241	-1.667218	0.272935
H	5.053793	-0.988346	1.897272
H	4.768649	2.511080	-0.445469

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	1.423156
O1	C17	1.344131
O2	C17	1.209605
C3	C9	1.525128
C3	H21	1.096739
C3	C8	1.542680
C3	C4	1.537550
C4	H23	1.096616
C4	H22	1.095256
C4	C5	1.527139
C5	H24	1.091364
C5	H25	1.095706
C5	C6	1.524610
C6	H27	1.095968
C6	H26	1.097220
C6	C7	1.531596
C7	C11	1.525756
C7	C10	1.525158
C7	H28	1.097002
C8	H30	1.094288
C8	C12	1.487627
C8	H29	1.095090
C9	H32	1.091427
C9	H33	1.091892
C9	H31	1.092940
C10	H36	1.093435
C10	H34	1.092005
C10	H35	1.092126
C11	H37	1.092138
C11	H39	1.091081
C11	H38	1.093302
C12	H40	1.086445
C12	C13	1.337338
C13	H41	1.086557
C13	C14	1.458198
C14	C15	1.496114
C14	C16	1.351428
C15	H43	1.093149
C15	H42	1.083956
C15	H44	1.090032
C16	H45	1.083917
C16	C17	1.458758
C18	C19	1.458050
C18	H46	1.092473
C18	H47	1.090011
C19	C20	1.200879
C20	H48	1.067293

Solvation input


CPCM Dielectric	-0.02274538Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24363763	Eh
Nuclear Repulsion	1574.17675741	Eh
Electronic Energy	-2427.42039504	Eh
One Electron Energy	-4283.19052430	Eh
Two Electron Energy	1855.77012925	Eh
Potential Energy	-1702.39223392	Eh
Kinetic Energy	849.14859629	Eh
Virial Ratio	2.00482253
Dispersion correction	-0.024094490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.50268	24.26494	-1.23774
y	15.06372	-15.01788	0.04584
z	-2.43257	2.87612	0.44355
μ [Debye]			3.34404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24363763	Eh
Final Single Point Energy	-853.26773212
CPCM Dielectric	-0.02274538	Eh
Nuclear Repulsion	1574.17675741	Eh
Dispersion correction	-0.024094490	Eh

Report data

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