Kinoprene_CONF50_water

Title:	Kinoprene_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349936
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_CONF50_water
O	3.424988	-1.162996	1.169190
O	3.036180	-1.658201	-0.976257
C	-4.369053	-0.140502	-0.357530
C	-3.470136	1.038083	-0.743161
C	-2.967803	1.904987	0.409548
C	-1.896080	2.899145	-0.040978
C	-0.498678	2.296276	-0.224763
C	-3.643095	-1.187042	0.506744
C	-5.652514	0.307075	0.330955
C	0.382626	3.219779	-1.057504
C	0.166100	2.008801	1.117405
C	-2.356837	-1.621503	-0.105353
C	-1.164418	-1.473059	0.482089
C	0.125816	-1.748815	-0.139083
C	0.133255	-2.321006	-1.519988
C	1.220725	-1.418894	0.582423
C	2.608601	-1.447074	0.137884
C	4.818742	-1.075111	0.892406
C	5.149950	0.127383	0.138151
C	5.435490	1.125561	-0.464964
H	-4.648504	-0.638758	-1.292947
H	-2.615452	0.654524	-1.309287
H	-4.019790	1.676819	-1.442408
H	-3.808497	2.454839	0.840459
H	-2.576091	1.281983	1.219423
H	-1.823171	3.721719	0.678467
H	-2.220462	3.355217	-0.983073
H	-0.597106	1.348769	-0.768922
H	-4.305676	-2.052163	0.617255
H	-3.466186	-0.796691	1.512451
H	-6.321494	-0.538023	0.503355
H	-5.452947	0.767375	1.300408
H	-6.192587	1.036035	-0.275937
H	-0.040849	3.390297	-2.049137
H	1.382593	2.802729	-1.192699
H	0.496204	4.194353	-0.575679
H	-0.432408	1.346155	1.744879
H	1.141771	1.537176	0.984642
H	0.322517	2.936153	1.674976
H	-2.423650	-2.035131	-1.107907
H	-1.129850	-1.048065	1.481360
H	1.108054	-2.678035	-1.829634
H	-0.196590	-1.570129	-2.241484
H	-0.568551	-3.152530	-1.588220
H	1.069018	-1.044974	1.587983
H	5.177282	-1.963532	0.368802
H	5.306930	-1.047481	1.866147
H	5.690723	2.009360	-1.006421

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	1.345652
O1	C18	1.423687
O2	C17	1.211903
C3	C9	1.523683
C3	H21	1.096064
C3	C8	1.539231
C3	C4	1.531609
C4	H22	1.094578
C4	H23	1.095011
C4	C5	1.527285
C5	C6	1.529678
C5	H25	1.094290
C5	H24	1.093064
C6	C7	1.532958
C6	H26	1.095237
C6	H27	1.095796
C7	C11	1.525119
C7	C10	1.524143
C7	H28	1.097072
C8	H30	1.093214
C8	H29	1.095290
C8	C12	1.489254
C9	H31	1.091534
C9	H32	1.091578
C9	H33	1.091503
C10	H36	1.093092
C10	H34	1.091670
C10	H35	1.091853
C11	H39	1.093313
C11	H37	1.091346
C11	H38	1.091783
C12	C13	1.337530
C12	H40	1.086585
C13	H41	1.086443
C13	C14	1.458287
C14	C15	1.494776
C14	C16	1.352126
C15	H42	1.083321
C15	H43	1.092323
C15	H44	1.090238
C16	H45	1.083505
C16	C17	1.457604
C18	H47	1.089616
C18	H46	1.091789
C18	C19	1.457598
C19	C20	1.200683
C20	H48	1.067436

Solvation input


CPCM Dielectric	-0.02687903Eh
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	-853.23206938	Eh
Nuclear Repulsion	1566.01867476	Eh
Electronic Energy	-2419.25074413	Eh
One Electron Energy	-4266.74771137	Eh
Two Electron Energy	1847.49696724	Eh
Potential Energy	-1702.38929137	Eh
Kinetic Energy	849.15722199	Eh
Virial Ratio	2.00479870
Dispersion correction	-0.023826072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.14132	27.77948	-1.36184
y	14.83509	-14.84791	-0.01281
z	-1.30791	1.87385	0.56594
μ [Debye]			3.74866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23206938	Eh
Final Single Point Energy	-853.25589545
CPCM Dielectric	-0.02687903	Eh
Nuclear Repulsion	1566.01867476	Eh
Dispersion correction	-0.023826072	Eh

Report data

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