Kinoprene_CONF184_water

Title:	Kinoprene_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350024
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_CONF184_water
O	4.177078	-0.826191	0.876484
O	3.668554	-2.462358	-0.558813
C	-3.804617	-0.227250	0.070774
C	-3.066446	1.051615	-0.324672
C	-3.800402	1.915045	-1.344227
C	-2.957350	3.068322	-1.882970
C	-2.457939	4.071481	-0.840315
C	-2.929719	-1.107336	0.978462
C	-5.125064	0.069331	0.771476
C	-1.616473	5.149779	-1.513190
C	-3.605203	4.698783	-0.058214
C	-1.685570	-1.583677	0.312328
C	-0.448852	-1.279423	0.721178
C	0.787487	-1.731622	0.090038
C	0.672185	-2.619444	-1.107061
C	1.941001	-1.292442	0.641920
C	3.301827	-1.616636	0.227250
C	5.562424	-1.043331	0.627123
C	6.045073	-2.266543	1.255239
C	6.460404	-3.258717	1.789464
H	-4.019278	-0.795238	-0.843101
H	-2.861768	1.629485	0.584024
H	-2.087853	0.788550	-0.739998
H	-4.102144	1.285804	-2.188050
H	-4.729137	2.303893	-0.918348
H	-3.540691	3.612504	-2.634542
H	-2.092866	2.654823	-2.413863
H	-1.812387	3.543029	-0.129978
H	-3.517912	-1.981129	1.279787
H	-2.684172	-0.558935	1.893001
H	-5.634130	-0.851468	1.062025
H	-4.960670	0.656665	1.678406
H	-5.810012	0.630267	0.135104
H	-1.212544	5.855137	-0.784457
H	-2.210249	5.721897	-2.230664
H	-0.772584	4.718756	-2.055685
H	-4.307473	5.201349	-0.728704
H	-4.168356	3.959481	0.513562
H	-3.238192	5.443029	0.651164
H	-1.830553	-2.207786	-0.565144
H	-0.333342	-0.648019	1.597768
H	0.210832	-3.568859	-0.828906
H	1.622566	-2.832491	-1.580040
H	0.019074	-2.161161	-1.850640
H	1.869694	-0.620493	1.489256
H	6.073003	-0.182160	1.056986
H	5.777903	-1.052719	-0.443271
H	6.820861	-4.144020	2.264134

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	1.424259
O1	C17	1.346244
O2	C17	1.211458
C3	C9	1.523983
C3	C4	1.528650
C3	H21	1.097204
C3	C8	1.537496
C4	H22	1.096155
C4	H23	1.095145
C4	C5	1.524367
C5	H25	1.093217
C5	C6	1.526771
C5	H24	1.095002
C6	H27	1.095519
C6	H26	1.096030
C6	C7	1.530643
C7	C11	1.523616
C7	C10	1.524320
C7	H28	1.095709
C8	H29	1.095574
C8	H30	1.094266
C8	C12	1.489477
C9	H32	1.092936
C9	H31	1.091530
C9	H33	1.090308
C10	H34	1.091669
C10	H36	1.091893
C10	H35	1.093004
C11	H39	1.091703
C11	H37	1.093304
C11	H38	1.091163
C12	H40	1.086503
C12	C13	1.337610
C13	H41	1.086473
C13	C14	1.459916
C14	C16	1.352053
C14	C15	1.494847
C15	H43	1.082738
C15	H44	1.090636
C15	H42	1.091607
C16	H45	1.083780
C16	C17	1.459075
C18	H46	1.089536
C18	H47	1.091908
C18	C19	1.457301
C19	C20	1.200960
C20	H48	1.067240

Solvation input


CPCM Dielectric	-0.02665733Eh
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	-853.23397625	Eh
Nuclear Repulsion	1453.38563116	Eh
Electronic Energy	-2306.61960741	Eh
One Electron Energy	-4041.23019776	Eh
Two Electron Energy	1734.61059035	Eh
Potential Energy	-1702.38826809	Eh
Kinetic Energy	849.15429184	Eh
Virial Ratio	2.00480441
Dispersion correction	-0.019215947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.80502	39.50927	-1.29575
y	24.91015	-24.25942	0.65072
z	-6.62128	6.92614	0.30486
μ [Debye]			3.76610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23397625	Eh
Final Single Point Energy	-853.2531922
CPCM Dielectric	-0.02665733	Eh
Nuclear Repulsion	1453.38563116	Eh
Dispersion correction	-0.019215947	Eh

Report data

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