Hydroprene_CONF638_water

Title:	Hydroprene_CONF638_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350537
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_CONF638_water
O	3.908166	-1.335459	-0.449067
O	3.231357	-1.215409	1.674054
C	-4.211379	-0.513753	-0.603987
C	-3.668551	0.845242	-1.064517
C	-2.707969	1.552795	-0.112656
C	-2.073678	2.787365	-0.741639
C	-0.995487	3.451557	0.117771
C	-3.202549	-1.665194	-0.784553
C	-4.792999	-0.470891	0.804547
C	0.242584	2.570760	0.257738
C	-0.611101	4.807814	-0.462414
C	-2.001013	-1.614384	0.095112
C	-0.738443	-1.604902	-0.348152
C	0.443611	-1.512309	0.503392
C	0.223960	-1.468106	1.981817
C	1.641864	-1.451785	-0.119917
C	2.963821	-1.322993	0.493560
C	5.276785	-1.210257	-0.036428
C	6.135758	-1.245159	-1.274595
H	-5.035658	-0.758258	-1.281861
H	-4.518773	1.508184	-1.256804
H	-3.175186	0.707940	-2.033107
H	-1.925644	0.862238	0.204219
H	-3.236006	1.849494	0.798593
H	-1.632976	2.520639	-1.710123
H	-2.859595	3.518586	-0.961004
H	-1.412706	3.617646	1.118410
H	-2.892459	-1.709825	-1.831793
H	-3.734862	-2.600667	-0.575486
H	-5.253769	-1.425254	1.066532
H	-4.041604	-0.252007	1.564463
H	-5.564739	0.297264	0.883043
H	0.020873	1.605288	0.716318
H	1.002115	3.052521	0.876265
H	0.691281	2.374107	-0.719713
H	0.154520	5.299689	0.140556
H	-0.213624	4.702933	-1.475281
H	-1.470594	5.478839	-0.514805
H	-2.192277	-1.586169	1.163274
H	-0.559299	-1.632066	-1.419443
H	1.142729	-1.440976	2.553107
H	-0.351914	-2.337015	2.303876
H	-0.365711	-0.587476	2.245548
H	1.646881	-1.496809	-1.202950
H	5.536631	-2.028579	0.638301
H	5.415605	-0.271349	0.503810
H	6.022320	-2.183244	-1.818126
H	5.905516	-0.420636	-1.949379
H	7.181980	-1.154307	-0.983566

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	1.334349
O1	C18	1.434944
O2	C17	1.215202
C3	C8	1.541479
C3	H20	1.094866
C3	C9	1.524496
C3	C4	1.534150
C4	H22	1.095640
C4	H21	1.095146
C4	C5	1.526233
C5	H23	1.090555
C5	H24	1.094179
C5	C6	1.523846
C6	H26	1.095660
C6	H25	1.096960
C6	C7	1.530435
C7	C11	1.524402
C7	H27	1.096784
C7	C10	1.525849
C8	C12	1.489994
C8	H28	1.093096
C8	H29	1.096438
C9	H31	1.090861
C9	H32	1.091699
C9	H30	1.091675
C10	H34	1.091584
C10	H33	1.091599
C10	H35	1.093349
C11	H36	1.091645
C11	H37	1.093109
C11	H38	1.091672
C12	H39	1.085517
C12	C13	1.338154
C13	H40	1.086506
C13	C14	1.459778
C14	C15	1.495306
C14	C16	1.352031
C15	H42	1.091034
C15	H41	1.082241
C15	H43	1.092142
C16	C17	1.463049
C16	H44	1.083980
C18	H46	1.092097
C18	C19	1.507352
C18	H45	1.091984
C19	H47	1.090091
C19	H48	1.090038
C19	H49	1.089740

Solvation input


CPCM Dielectric	-0.02107126Eh
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	-816.41214272	Eh
Nuclear Repulsion	1462.54528459	Eh
Electronic Energy	-2278.95742730	Eh
One Electron Energy	-4010.57598655	Eh
Two Electron Energy	1731.61855925	Eh
Potential Energy	-1628.86781556	Eh
Kinetic Energy	812.45567284	Eh
Virial Ratio	2.00486977
Dispersion correction	-0.021763810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.78734	13.73636	-1.05098
y	14.71772	-14.78580	-0.06809
z	-2.86877	2.04123	-0.82754
μ [Debye]			3.40450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41214272	Eh
Final Single Point Energy	-816.43390653
CPCM Dielectric	-0.02107126	Eh
Nuclear Repulsion	1462.54528459	Eh
Dispersion correction	-0.021763810	Eh

Report data

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