Kinoprene_CONF103_water

Title:	Kinoprene_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350073
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_CONF103_water
O	3.644190	-1.863994	1.253412
O	3.309611	-1.183469	-0.849611
C	-4.027582	0.105026	0.241606
C	-3.242337	1.179205	1.002747
C	-3.344286	2.584834	0.413487
C	-2.740713	2.739538	-0.983955
C	-1.286605	2.287845	-1.135940
C	-3.429248	-1.294428	0.475185
C	-5.501216	0.124438	0.627697
C	-0.827764	2.458305	-2.579851
C	-0.351245	3.025930	-0.186150
C	-2.105489	-1.430491	-0.192677
C	-0.936095	-1.547649	0.445968
C	0.373519	-1.548763	-0.198268
C	0.414116	-1.478308	-1.691128
C	1.450989	-1.600716	0.616536
C	2.853221	-1.523325	0.220128
C	5.052074	-1.790762	1.049262
C	5.525090	-0.412427	1.028468
C	5.915292	0.723125	1.027589
H	-3.959560	0.307093	-0.833421
H	-3.596843	1.197877	2.038911
H	-2.187021	0.899830	1.062156
H	-4.392602	2.897201	0.374894
H	-2.857291	3.284027	1.098904
H	-2.810710	3.793611	-1.276335
H	-3.351745	2.193448	-1.709786
H	-1.229285	1.218942	-0.901004
H	-4.115014	-2.040926	0.061243
H	-3.346992	-1.490525	1.548204
H	-6.080997	-0.579858	0.028536
H	-5.632360	-0.146106	1.678078
H	-5.939885	1.113686	0.485522
H	-1.464521	1.900884	-3.269758
H	0.195698	2.103697	-2.718070
H	-0.854647	3.508386	-2.882149
H	-0.598101	2.845128	0.861076
H	0.683947	2.710981	-0.331973
H	-0.393697	4.105508	-0.353049
H	-2.126424	-1.369548	-1.277007
H	-0.936738	-1.597894	1.531083
H	0.063562	-0.501132	-2.033084
H	-0.259088	-2.221117	-2.120280
H	1.401879	-1.644042	-2.103268
H	1.278655	-1.697986	1.682262
H	5.349793	-2.311205	0.136798
H	5.496024	-2.322572	1.890172
H	6.267282	1.730769	1.029575

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	1.345126
O1	C18	1.424492
O2	C17	1.211666
C3	C8	1.539816
C3	H21	1.095966
C3	C9	1.523496
C3	C4	1.532908
C4	C5	1.527552
C4	H22	1.095289
C4	H23	1.093285
C5	H25	1.093541
C5	H24	1.094545
C5	C6	1.530058
C6	C7	1.530214
C6	H26	1.096109
C6	H27	1.094717
C7	H28	1.095917
C7	C10	1.524621
C7	C11	1.523735
C8	H30	1.093887
C8	C12	1.488923
C8	H29	1.094935
C9	H33	1.091447
C9	H32	1.092563
C9	H31	1.091409
C10	H36	1.093058
C10	H35	1.091937
C10	H34	1.091856
C11	H38	1.091824
C11	H37	1.091013
C11	H39	1.093227
C12	C13	1.337563
C12	H40	1.086243
C13	C14	1.459497
C13	H41	1.086278
C14	C15	1.495073
C14	C16	1.351868
C15	H44	1.083053
C15	H43	1.090477
C15	H42	1.093021
C16	C17	1.459241
C16	H45	1.083943
C18	H47	1.089515
C18	H46	1.091828
C18	C19	1.457389
C19	C20	1.200723
C20	H48	1.067355

Solvation input


CPCM Dielectric	-0.02675468Eh
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	-853.23206044	Eh
Nuclear Repulsion	1538.86471858	Eh
Electronic Energy	-2392.09677901	Eh
One Electron Energy	-4212.25087742	Eh
Two Electron Energy	1820.15409840	Eh
Potential Energy	-1702.38450387	Eh
Kinetic Energy	849.15244343	Eh
Virial Ratio	2.00480434
Dispersion correction	-0.022729264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.20124	31.86457	-1.33667
y	16.68770	-17.02335	-0.33565
z	-6.12299	6.61905	0.49605
μ [Debye]			3.72303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23206044	Eh
Final Single Point Energy	-853.2547897
CPCM Dielectric	-0.02675468	Eh
Nuclear Repulsion	1538.86471858	Eh
Dispersion correction	-0.022729264	Eh

Report data

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