Hydroprene_CONF236_water

Title:	Hydroprene_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350640
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF236_water
O	4.148793	-1.549109	1.185371
O	3.619321	-2.848953	-0.555264
C	-3.826335	-0.435316	-0.358868
C	-3.108319	0.722725	-1.058068
C	-2.697440	1.883250	-0.159023
C	-2.005753	2.995163	-0.938714
C	-1.545011	4.183360	-0.092487
C	-2.948997	-1.125788	0.695729
C	-5.153035	-0.008814	0.258589
C	-0.692479	5.130691	-0.928173
C	-2.717500	4.936743	0.527163
C	-1.693581	-1.684709	0.122576
C	-0.462104	-1.412821	0.568854
C	0.769767	-1.982133	0.027846
C	0.646097	-2.884117	-1.158301
C	1.920784	-1.644942	0.651528
C	3.277076	-2.092311	0.330754
C	5.545151	-1.836521	1.022476
C	6.188075	-0.962655	-0.030418
H	-4.047324	-1.181625	-1.130775
H	-3.762399	1.103602	-1.849586
H	-2.219451	0.336806	-1.568863
H	-2.021433	1.529693	0.626720
H	-3.577577	2.281328	0.352896
H	-1.137108	2.571793	-1.455247
H	-2.675360	3.361016	-1.726661
H	-0.920763	3.794935	0.721285
H	-3.529150	-1.949845	1.126834
H	-2.723106	-0.442294	1.518338
H	-5.011519	0.667404	1.103607
H	-5.782832	0.502404	-0.471820
H	-5.709991	-0.873003	0.624794
H	-0.332434	5.973848	-0.335569
H	-1.266211	5.538461	-1.764295
H	0.180096	4.623241	-1.343878
H	-3.389113	5.314384	-0.248450
H	-3.307333	4.310948	1.197863
H	-2.372144	5.794758	1.107025
H	-1.826674	-2.363699	-0.715257
H	-0.348481	-0.734255	1.409983
H	0.047981	-3.760668	-0.902725
H	1.598504	-3.226510	-1.541242
H	0.119047	-2.371540	-1.964462
H	1.853325	-0.971456	1.498163
H	5.693618	-2.895072	0.805645
H	5.981837	-1.636283	1.999486
H	7.257838	-1.171863	-0.059565
H	5.787442	-1.149641	-1.026131
H	6.063603	0.095219	0.201044

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	1.336162
O1	C18	1.434906
O2	C17	1.214359
C3	C4	1.531498
C3	C9	1.524234
C3	H20	1.096200
C3	C8	1.535789
C4	C5	1.524441
C4	H21	1.095166
C4	H22	1.095414
C5	C6	1.524041
C5	H23	1.095162
C5	H24	1.093238
C6	C7	1.529770
C6	H26	1.096851
C6	H25	1.095716
C7	C11	1.525216
C7	C10	1.524014
C7	H27	1.096715
C8	H28	1.096129
C8	H29	1.093104
C8	C12	1.488948
C9	H30	1.091491
C9	H32	1.091388
C9	H31	1.091552
C10	H34	1.092952
C10	H33	1.091662
C10	H35	1.091652
C11	H38	1.091650
C11	H37	1.090578
C11	H36	1.093276
C12	H39	1.086603
C12	C13	1.337768
C13	H40	1.086674
C13	C14	1.460928
C14	C15	1.495264
C14	C16	1.351857
C15	H43	1.091060
C15	H41	1.091514
C15	H42	1.082107
C16	C17	1.463750
C16	H44	1.083940
C18	H46	1.088733
C18	H45	1.090683
C18	C19	1.511813
C19	H47	1.090418
C19	H49	1.090030
C19	H48	1.089456

Solvation input


CPCM Dielectric	-0.02024014Eh
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	-816.41501911	Eh
Nuclear Repulsion	1408.66825961	Eh
Electronic Energy	-2225.08327872	Eh
One Electron Energy	-3902.71522191	Eh
Two Electron Energy	1677.63194319	Eh
Potential Energy	-1628.86967515	Eh
Kinetic Energy	812.45465605	Eh
Virial Ratio	2.00487457
Dispersion correction	-0.019530189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00377	19.03393	-0.96983
y	21.75880	-21.22143	0.53737
z	-3.56715	4.06155	0.49440
μ [Debye]			3.08572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41501911	Eh
Final Single Point Energy	-816.43454929
CPCM Dielectric	-0.02024014	Eh
Nuclear Repulsion	1408.66825961	Eh
Dispersion correction	-0.019530189	Eh

Report data

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