Kinoprene_CONF474_water

Title:	Kinoprene_CONF474_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349941
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_CONF474_water
O	4.038078	-2.757231	1.527509
O	3.870172	-2.125647	-0.609323
C	-3.473956	0.220241	0.195023
C	-2.580569	1.408243	0.556622
C	-3.050560	2.770062	0.049343
C	-3.124538	2.850417	-1.472426
C	-3.392348	4.244206	-2.050747
C	-2.836828	-1.100730	0.653481
C	-4.868868	0.355424	0.792150
C	-4.729097	4.814103	-1.587915
C	-2.256931	5.221315	-1.763878
C	-1.530839	-1.374814	-0.008474
C	-0.387493	-1.615938	0.642312
C	0.906448	-1.858177	0.011955
C	0.966594	-1.838243	-1.481755
C	1.949551	-2.090710	0.839963
C	3.342640	-2.312745	0.465010
C	5.429260	-2.999164	1.341023
C	6.191141	-1.759085	1.271183
C	6.824755	-0.739454	1.232591
H	-3.572178	0.170083	-0.895447
H	-2.481132	1.445317	1.647626
H	-1.571631	1.230622	0.169729
H	-4.020549	3.021204	0.487261
H	-2.352333	3.523826	0.423881
H	-3.904561	2.173883	-1.835766
H	-2.183686	2.474949	-1.891242
H	-3.447453	4.121481	-3.138130
H	-3.527024	-1.915634	0.407025
H	-2.720763	-1.102547	1.741600
H	-5.388687	1.239583	0.421067
H	-5.487763	-0.510127	0.549165
H	-4.822536	0.433106	1.881271
H	-4.961840	5.743898	-2.110505
H	-4.725377	5.037242	-0.519056
H	-5.548887	4.117820	-1.776929
H	-1.293003	4.818100	-2.081035
H	-2.409281	6.163622	-2.293505
H	-2.181435	5.458610	-0.700849
H	-1.545974	-1.363672	-1.094946
H	-0.397767	-1.618823	1.728601
H	1.935022	-2.116384	-1.878083
H	0.719794	-0.843148	-1.856587
H	0.222832	-2.521000	-1.894657
H	1.752435	-2.120371	1.905354
H	5.611901	-3.610384	0.455075
H	5.742547	-3.578388	2.209125
H	7.389621	0.164930	1.190731

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	1.345402
O1	C18	1.424323
O2	C17	1.211399
C3	C4	1.529785
C3	H21	1.096033
C3	C8	1.536581
C3	C9	1.523356
C4	C5	1.527342
C4	H22	1.096153
C4	H23	1.095076
C5	H24	1.093491
C5	H25	1.093599
C5	C6	1.525684
C6	H27	1.096169
C6	C7	1.532588
C6	H26	1.094600
C7	C11	1.525191
C7	H28	1.095673
C7	C10	1.525088
C8	H30	1.094293
C8	H29	1.095983
C8	C12	1.489602
C9	H33	1.092870
C9	H31	1.090711
C9	H32	1.091445
C10	H35	1.091909
C10	H34	1.091691
C10	H36	1.092059
C11	H38	1.091631
C11	H39	1.091805
C11	H37	1.091938
C12	H40	1.086635
C12	C13	1.337499
C13	H41	1.086341
C13	C14	1.459559
C14	C15	1.495053
C14	C16	1.351937
C15	H43	1.091615
C15	H42	1.082724
C15	H44	1.090792
C16	C17	1.459653
C16	H45	1.083878
C18	H47	1.089610
C18	H46	1.091720
C18	C19	1.457099
C19	C20	1.201084
C20	H48	1.067116

Solvation input


CPCM Dielectric	-0.02666824Eh
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	-853.23257899	Eh
Nuclear Repulsion	1443.37102763	Eh
Electronic Energy	-2296.60360661	Eh
One Electron Energy	-4021.27116754	Eh
Two Electron Energy	1724.66756093	Eh
Potential Energy	-1702.38719594	Eh
Kinetic Energy	849.15461695	Eh
Virial Ratio	2.00480238
Dispersion correction	-0.019356341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.39915	40.97908	-1.42008
y	27.86665	-27.96891	-0.10227
z	-8.39386	8.79097	0.39712
μ [Debye]			3.75703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23257899	Eh
Final Single Point Energy	-853.25193533
CPCM Dielectric	-0.02666824	Eh
Nuclear Repulsion	1443.37102763	Eh
Dispersion correction	-0.019356341	Eh

Report data

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