Hydroprene_CONF388_water

Title:	Hydroprene_CONF388_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350583
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_CONF388_water
O	4.166527	-1.411825	0.828317
O	3.538987	-2.748151	-0.844778
C	-3.893377	-0.458302	-0.188561
C	-3.203395	0.648866	-0.990870
C	-2.691119	1.832432	-0.178374
C	-2.016429	2.878511	-1.057578
C	-1.442707	4.078692	-0.303450
C	-2.958566	-1.114287	0.839258
C	-5.168305	0.025576	0.492715
C	-0.611471	4.947151	-1.240424
C	-2.531726	4.912688	0.363565
C	-1.737382	-1.693879	0.214662
C	-0.483037	-1.390140	0.566569
C	0.717685	-1.959660	-0.039886
C	0.526053	-2.922671	-1.167561
C	1.905142	-1.565707	0.471795
C	3.243621	-1.987924	0.055686
C	5.546204	-1.709004	0.568313
C	6.377558	-0.984093	1.596150
H	-4.177886	-1.236441	-0.906293
H	-3.907523	1.015563	-1.745371
H	-2.368067	0.216221	-1.551926
H	-1.973142	1.490441	0.574472
H	-3.519004	2.285444	0.373386
H	-1.207294	2.394071	-1.615666
H	-2.727607	3.239348	-1.810638
H	-0.778019	3.695926	0.480592
H	-3.513767	-1.920240	1.332563
H	-2.685464	-0.401503	1.621731
H	-4.959983	0.747099	1.284732
H	-5.840128	0.504651	-0.221893
H	-5.710410	-0.806112	0.946157
H	-1.226776	5.351864	-2.047981
H	0.199952	4.378306	-1.698386
H	-0.164828	5.792100	-0.712951
H	-3.237996	5.294773	-0.378270
H	-3.101732	4.342881	1.098354
H	-2.106130	5.772989	0.883558
H	-1.916606	-2.409035	-0.583531
H	-0.323415	-0.672270	1.366630
H	-0.048223	-2.453225	-1.967861
H	-0.054330	-3.783581	-0.831205
H	1.455584	-3.285281	-1.586597
H	1.887447	-0.858873	1.293578
H	5.808654	-1.384574	-0.440898
H	5.711486	-2.786551	0.629362
H	6.240350	0.095839	1.540456
H	6.145009	-1.314345	2.608690
H	7.430832	-1.194711	1.412779

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	1.334393
O1	C18	1.435070
O2	C17	1.214916
C3	C4	1.531534
C3	H20	1.096168
C3	C9	1.524374
C3	C8	1.536424
C4	H22	1.095326
C4	C5	1.524272
C4	H21	1.095233
C5	H24	1.093185
C5	H23	1.095092
C5	C6	1.523971
C6	H26	1.096849
C6	C7	1.529150
C6	H25	1.095830
C7	C11	1.525261
C7	C10	1.524170
C7	H27	1.096833
C8	C12	1.489073
C8	H28	1.095974
C8	H29	1.093119
C9	H30	1.091460
C9	H32	1.091418
C9	H31	1.091569
C10	H33	1.092951
C10	H35	1.091630
C10	H34	1.091660
C11	H38	1.091624
C11	H37	1.090643
C11	H36	1.093218
C12	H39	1.086592
C12	C13	1.337713
C13	C14	1.460779
C13	H40	1.086699
C14	C15	1.495247
C14	C16	1.351692
C15	H41	1.091170
C15	H42	1.091396
C15	H43	1.082176
C16	C17	1.463878
C16	H44	1.084092
C18	H45	1.092081
C18	H46	1.091857
C18	C19	1.507678
C19	H47	1.090037
C19	H49	1.089666
C19	H48	1.090130

Solvation input


CPCM Dielectric	-0.02082298Eh
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	-816.41611854	Eh
Nuclear Repulsion	1407.68492430	Eh
Electronic Energy	-2224.10104284	Eh
One Electron Energy	-3900.69286192	Eh
Two Electron Energy	1676.59181908	Eh
Potential Energy	-1628.87007910	Eh
Kinetic Energy	812.45396057	Eh
Virial Ratio	2.00487678
Dispersion correction	-0.019350180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.41454	18.46811	-0.94643
y	20.86945	-20.36921	0.50024
z	-0.51749	1.16441	0.64693
μ [Debye]			3.17926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41611854	Eh
Final Single Point Energy	-816.43546872
CPCM Dielectric	-0.02082298	Eh
Nuclear Repulsion	1407.6849243	Eh
Dispersion correction	-0.019350180	Eh

Report data

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