Kinoprene_CONF75_water

Title:	Kinoprene_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349889
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_CONF75_water
O	5.161499	-1.787838	0.696407
O	3.845728	-3.552096	0.312604
C	-2.593244	0.696891	0.471453
C	-3.507903	1.921965	0.513901
C	-4.090245	2.345789	-0.829512
C	-5.100388	3.479121	-0.687580
C	-5.834511	3.851163	-1.976543
C	-1.317600	0.974850	-0.338441
C	-2.249624	0.244659	1.885627
C	-6.915040	4.888456	-1.691736
C	-4.884891	4.358383	-3.056241
C	-0.446287	-0.225723	-0.471047
C	0.821259	-0.287237	-0.048819
C	1.685744	-1.459572	-0.136178
C	1.123493	-2.693804	-0.764250
C	2.938649	-1.323820	0.352161
C	3.970401	-2.353492	0.432413
C	6.278853	-2.657671	0.849320
C	6.247425	-3.355860	2.128033
C	6.237936	-3.916838	3.189518
H	-3.138384	-0.114990	-0.025748
H	-4.335642	1.705900	1.197809
H	-2.961388	2.761444	0.959801
H	-3.288625	2.648161	-1.508031
H	-4.578931	1.483764	-1.297729
H	-4.596853	4.370045	-0.292872
H	-5.842617	3.193809	0.066025
H	-6.325899	2.946177	-2.353772
H	-0.762680	1.796423	0.125228
H	-1.596562	1.306338	-1.343672
H	-1.682273	1.013890	2.415881
H	-3.153704	0.043937	2.463125
H	-1.650096	-0.666817	1.891661
H	-6.478420	5.815606	-1.311892
H	-7.627975	4.531046	-0.946156
H	-7.478179	5.136792	-2.593304
H	-5.430726	4.643332	-3.957692
H	-4.338228	5.240011	-2.711099
H	-4.149761	3.607972	-3.348927
H	-0.907564	-1.092557	-0.936548
H	1.256655	0.591988	0.417882
H	0.737302	-2.462077	-1.758193
H	0.279751	-3.066400	-0.180290
H	1.845095	-3.495468	-0.861922
H	3.230670	-0.351973	0.733302
H	7.157352	-2.015402	0.799137
H	6.345650	-3.371172	0.025570
H	6.230295	-4.420945	4.130716

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	1.344757
O1	C18	1.424244
O2	C17	1.211012
C3	C4	1.529447
C3	H21	1.097058
C3	C9	1.523967
C3	C8	1.536378
C4	H23	1.096463
C4	H22	1.095247
C4	C5	1.524306
C5	H24	1.092891
C5	H25	1.095960
C5	C6	1.524787
C6	H27	1.095549
C6	C7	1.529306
C6	H26	1.096853
C7	C10	1.524675
C7	C11	1.524729
C7	H28	1.096706
C8	H30	1.094620
C8	C12	1.489344
C8	H29	1.094490
C9	H33	1.090990
C9	H31	1.093057
C9	H32	1.091400
C10	H34	1.092944
C10	H35	1.091745
C10	H36	1.091614
C11	H38	1.093266
C11	H39	1.090503
C11	H37	1.091671
C12	C13	1.337435
C12	H40	1.086678
C13	H41	1.086470
C13	C14	1.459224
C14	C16	1.351545
C14	C15	1.494633
C15	H44	1.083012
C15	H42	1.091221
C15	H43	1.091667
C16	H45	1.083989
C16	C17	1.459855
C18	H46	1.089398
C18	C19	1.457245
C18	H47	1.091838
C19	C20	1.200640
C20	H48	1.067725

Solvation input


CPCM Dielectric	-0.02685307Eh
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	-853.23488403	Eh
Nuclear Repulsion	1401.87153700	Eh
Electronic Energy	-2255.10642103	Eh
One Electron Energy	-3938.17090866	Eh
Two Electron Energy	1683.06448763	Eh
Potential Energy	-1702.39590957	Eh
Kinetic Energy	849.16102553	Eh
Virial Ratio	2.00479751
Dispersion correction	-0.018290215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.69547	48.80460	-0.89087
y	29.68799	-28.54400	1.14400
z	-9.91027	9.53520	-0.37507
μ [Debye]			3.80681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23488403	Eh
Final Single Point Energy	-853.25317425
CPCM Dielectric	-0.02685307	Eh
Nuclear Repulsion	1401.871537	Eh
Dispersion correction	-0.018290215	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License