Kinoprene_CONF64_water

Title:	Kinoprene_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349907
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_CONF64_water
O	3.728898	-0.320309	0.776365
O	3.369616	-1.891430	-0.771302
C	-4.294268	-0.418728	-0.021264
C	-3.673363	0.869810	-0.570217
C	-3.154228	1.851417	0.474654
C	-2.694875	3.182652	-0.117498
C	-1.576847	3.107120	-1.160384
C	-3.313145	-1.230716	0.838834
C	-5.579107	-0.161725	0.757099
C	-1.252458	4.503899	-1.677156
C	-0.323787	2.436133	-0.610160
C	-2.042925	-1.548764	0.128550
C	-0.834098	-1.175897	0.563042
C	0.434484	-1.456207	-0.101434
C	0.395101	-2.218167	-1.386445
C	1.544737	-0.969857	0.497130
C	2.928785	-1.136079	0.066277
C	5.125530	-0.374329	0.503732
C	5.736881	-1.592608	1.019198
C	6.261738	-2.577384	1.462259
H	-4.552411	-1.036089	-0.889408
H	-2.859376	0.600841	-1.250731
H	-4.422814	1.374181	-1.190185
H	-3.938743	2.062750	1.206804
H	-2.335913	1.397518	1.040812
H	-2.361784	3.834581	0.698126
H	-3.558930	3.683050	-0.568525
H	-1.931796	2.514613	-2.010799
H	-3.805927	-2.168562	1.118066
H	-3.098806	-0.701794	1.771466
H	-5.394653	0.401931	1.673449
H	-6.296310	0.404240	0.159787
H	-6.058347	-1.099341	1.044509
H	-0.880060	5.144048	-0.873280
H	-2.133582	4.988981	-2.101811
H	-0.486592	4.474118	-2.454533
H	0.049196	2.965099	0.270989
H	-0.504927	1.400341	-0.320249
H	0.477115	2.427647	-1.352093
H	-2.141971	-2.106340	-0.798935
H	-0.769664	-0.614730	1.491351
H	-0.299304	-1.740148	-2.079360
H	0.020563	-3.229848	-1.216876
H	1.359452	-2.292168	-1.874077
H	1.415260	-0.388148	1.402306
H	5.552221	0.493378	1.006142
H	5.325885	-0.267163	-0.564504
H	6.717995	-3.457470	1.857239

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	1.424018
O1	C17	1.345320
O2	C17	1.210961
C3	C4	1.532058
C3	C9	1.524044
C3	H21	1.096105
C3	C8	1.536781
C4	H23	1.095640
C4	C5	1.524732
C4	H22	1.094540
C5	C6	1.527690
C5	H24	1.093695
C5	H25	1.093709
C6	H27	1.095634
C6	H26	1.095994
C6	C7	1.530785
C7	H28	1.095563
C7	C10	1.524229
C7	C11	1.524182
C8	H29	1.095609
C8	H30	1.093390
C8	C12	1.489670
C9	H31	1.091526
C9	H33	1.091512
C9	H32	1.091549
C10	H34	1.093018
C10	H35	1.091795
C10	H36	1.091674
C11	H37	1.093318
C11	H39	1.091779
C11	H38	1.090745
C12	H40	1.086706
C12	C13	1.337563
C13	C14	1.459247
C13	H41	1.086654
C14	C16	1.351842
C14	C15	1.494452
C15	H44	1.083159
C15	H42	1.091252
C15	H43	1.092031
C16	H45	1.083740
C16	C17	1.459059
C18	H46	1.089677
C18	H47	1.092133
C18	C19	1.457278
C19	C20	1.200651
C20	H48	1.067113

Solvation input


CPCM Dielectric	-0.02691032Eh
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	-853.23311014	Eh
Nuclear Repulsion	1518.72699630	Eh
Electronic Energy	-2371.96010644	Eh
One Electron Energy	-4171.96781783	Eh
Two Electron Energy	1800.00771139	Eh
Potential Energy	-1702.39503066	Eh
Kinetic Energy	849.16192052	Eh
Virial Ratio	2.00479436
Dispersion correction	-0.021978545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.57921	33.16660	-1.41261
y	18.14607	-17.61472	0.53135
z	-4.81549	5.10879	0.29330
μ [Debye]			3.90795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23311014	Eh
Final Single Point Energy	-853.25508869
CPCM Dielectric	-0.02691032	Eh
Nuclear Repulsion	1518.7269963	Eh
Dispersion correction	-0.021978545	Eh

Report data

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