Kinoprene_CONF39_water

Title:	Kinoprene_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349955
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_CONF39_water
O	3.464858	-0.209009	1.023758
O	3.195001	-1.570856	-0.726889
C	-4.409707	-0.353110	0.296402
C	-3.742707	1.018947	0.462988
C	-2.841868	1.447942	-0.691431
C	-2.064556	2.718554	-0.372694
C	-1.054073	3.145379	-1.438635
C	-3.527101	-1.493882	0.838083
C	-5.758578	-0.391043	1.005180
C	-0.514380	4.536955	-1.127063
C	0.096079	2.150535	-1.562807
C	-2.219805	-1.621033	0.139663
C	-1.031825	-1.364530	0.698715
C	0.249778	-1.424668	0.003876
C	0.247730	-1.884130	-1.418732
C	1.337216	-1.015707	0.695411
C	2.717569	-0.988864	0.222377
C	4.850214	-0.095165	0.713572
C	5.588924	-1.306023	1.047159
C	6.211480	-2.287000	1.350657
H	-4.582252	-0.532886	-0.771519
H	-4.517158	1.781900	0.593175
H	-3.167570	1.023035	1.396663
H	-2.148991	0.643004	-0.941664
H	-3.453506	1.607242	-1.585830
H	-1.532088	2.585747	0.577288
H	-2.776114	3.534872	-0.206189
H	-1.573700	3.191431	-2.403354
H	-4.076939	-2.434126	0.723259
H	-3.370795	-1.342061	1.910281
H	-5.646200	-0.190030	2.073328
H	-6.437541	0.360300	0.599080
H	-6.241293	-1.364566	0.901469
H	-0.000199	4.550509	-0.162608
H	-1.316251	5.276399	-1.081619
H	0.198468	4.870356	-1.883604
H	-0.242456	1.153470	-1.848816
H	0.816234	2.473365	-2.317039
H	0.633322	2.057050	-0.615036
H	-2.273368	-1.917540	-0.903778
H	-0.999147	-1.060040	1.740935
H	1.208505	-1.780796	-1.907776
H	-0.484729	-1.316383	-1.994177
H	-0.051811	-2.932231	-1.477770
H	1.188614	-0.647911	1.704240
H	5.214778	0.736398	1.315928
H	5.001849	0.167321	-0.335570
H	6.762408	-3.163571	1.609980

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	1.424215
O1	C17	1.344926
O2	C17	1.211512
C3	H21	1.096607
C3	C8	1.540705
C3	C9	1.524224
C3	C4	1.534660
C4	H23	1.096608
C4	H22	1.094907
C4	C5	1.525854
C5	H24	1.091155
C5	C6	1.523241
C5	H25	1.095184
C6	H27	1.095634
C6	H26	1.097099
C6	C7	1.529538
C7	H28	1.096730
C7	C11	1.525773
C7	C10	1.524739
C8	H29	1.095247
C8	H30	1.094116
C8	C12	1.487609
C9	H31	1.092692
C9	H33	1.091566
C9	H32	1.091066
C10	H36	1.091633
C10	H34	1.093041
C10	H35	1.091714
C11	H39	1.093453
C11	H38	1.091654
C11	H37	1.091121
C12	H40	1.086073
C12	C13	1.337770
C13	H41	1.086280
C13	C14	1.459083
C14	C16	1.352032
C14	C15	1.494966
C15	H42	1.083019
C15	H43	1.090857
C15	H44	1.091662
C16	H45	1.084017
C16	C17	1.459403
C18	H46	1.089604
C18	H47	1.092058
C18	C19	1.457103
C19	C20	1.200834
C20	H48	1.067308

Solvation input


CPCM Dielectric	-0.02722849Eh
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	-853.23187226	Eh
Nuclear Repulsion	1528.02445942	Eh
Electronic Energy	-2381.25633168	Eh
One Electron Energy	-4190.60773898	Eh
Two Electron Energy	1809.35140730	Eh
Potential Energy	-1702.39514602	Eh
Kinetic Energy	849.16327376	Eh
Virial Ratio	2.00479130
Dispersion correction	-0.021991020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.86211	30.39496	-1.46715
y	16.37338	-15.83953	0.53384
z	-5.88958	6.17877	0.28918
μ [Debye]			4.03589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23187226	Eh
Final Single Point Energy	-853.25386328
CPCM Dielectric	-0.02722849	Eh
Nuclear Repulsion	1528.02445942	Eh
Dispersion correction	-0.021991020	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License