Hydroprene_CONF36_water

Title:	Hydroprene_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350595
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_CONF36_water
O	3.893838	-1.288140	1.281792
O	3.489327	-1.948673	-0.816771
C	-4.102432	-0.277640	0.105420
C	-3.437217	1.102631	0.001668
C	-2.615895	1.330051	-1.263366
C	-2.088029	2.756166	-1.402413
C	-1.134606	3.228618	-0.302384
C	-3.195645	-1.323763	0.772895
C	-5.409569	-0.188639	0.885892
C	0.105869	2.348388	-0.203927
C	-0.741084	4.681937	-0.540870
C	-1.910406	-1.568783	0.064778
C	-0.704922	-1.420696	0.625939
C	0.570695	-1.645494	-0.046976
C	0.524627	-2.048850	-1.485663
C	1.685413	-1.446039	0.691302
C	3.078263	-1.595018	0.270150
C	5.312825	-1.336473	1.067048
C	5.829091	-0.093197	0.379414
H	-4.335881	-0.628577	-0.907099
H	-2.821910	1.267993	0.893493
H	-4.216426	1.872529	0.033033
H	-3.248407	1.113874	-2.130324
H	-1.787100	0.618974	-1.319582
H	-1.576551	2.850940	-2.367182
H	-2.940522	3.443258	-1.446195
H	-1.660140	3.180680	0.657748
H	-3.748884	-2.269013	0.817339
H	-3.000836	-1.023560	1.807236
H	-5.238524	0.195503	1.894598
H	-6.117768	0.480868	0.395260
H	-5.887908	-1.165180	0.981894
H	0.650904	2.329662	-1.151803
H	-0.139276	1.316782	0.055141
H	0.791701	2.717392	0.561518
H	-1.616951	5.332157	-0.586819
H	-0.094501	5.057357	0.254622
H	-0.199614	4.792856	-1.483947
H	-1.992417	-1.891659	-0.969178
H	-0.649473	-1.099123	1.662240
H	0.020329	-1.276078	-2.069978
H	-0.063038	-2.960698	-1.603450
H	1.501636	-2.217264	-1.919987
H	1.551351	-1.137305	1.721820
H	5.583916	-2.238386	0.516404
H	5.736221	-1.420493	2.066504
H	5.553713	0.807094	0.929294
H	6.918266	-0.136973	0.340760
H	5.465232	-0.000610	-0.643365

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	1.335199
O1	C18	1.435958
O2	C17	1.214678
C3	C4	1.535716
C3	C8	1.536932
C3	H20	1.096745
C3	C9	1.525013
C4	H22	1.095853
C4	H21	1.096038
C4	C5	1.525320
C5	C6	1.527017
C5	H23	1.094724
C5	H24	1.093477
C6	H25	1.096071
C6	H26	1.095790
C6	C7	1.530454
C7	H27	1.095599
C7	C11	1.524425
C7	C10	1.524230
C8	H29	1.094502
C8	H28	1.096151
C8	C12	1.487718
C9	H30	1.092845
C9	H32	1.091630
C9	H31	1.091103
C10	H33	1.093564
C10	H34	1.091523
C10	H35	1.091987
C11	H36	1.091806
C11	H37	1.091704
C11	H38	1.093109
C12	C13	1.337917
C12	H39	1.086296
C13	C14	1.459639
C13	H40	1.086464
C14	C15	1.494871
C14	C16	1.351826
C15	H41	1.092207
C15	H42	1.091188
C15	H43	1.082380
C16	H44	1.084093
C16	C17	1.462735
C18	H46	1.088685
C18	H45	1.090938
C18	C19	1.511657
C19	H47	1.090287
C19	H48	1.090739
C19	H49	1.089515

Solvation input


CPCM Dielectric	-0.02027331Eh
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	-816.41286910	Eh
Nuclear Repulsion	1465.52192190	Eh
Electronic Energy	-2281.93479100	Eh
One Electron Energy	-4016.51071483	Eh
Two Electron Energy	1734.57592382	Eh
Potential Energy	-1628.86387523	Eh
Kinetic Energy	812.45100613	Eh
Virial Ratio	2.00487643
Dispersion correction	-0.022106444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.52999	15.43057	-1.09942
y	17.14511	-16.81489	0.33022
z	-2.79890	3.40583	0.60693
μ [Debye]			3.30056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4128691	Eh
Final Single Point Energy	-816.43497554
CPCM Dielectric	-0.02027331	Eh
Nuclear Repulsion	1465.5219219	Eh
Dispersion correction	-0.022106444	Eh

Report data

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