Hydroprene_CONF92_water

Title:	Hydroprene_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350500
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_CONF92_water
O	3.981097	-1.227505	1.399806
O	3.745708	-0.968873	-0.809710
C	-3.801163	-0.087786	0.141135
C	-3.182032	1.008711	1.013682
C	-3.447385	2.435429	0.536892
C	-2.854154	2.774652	-0.831966
C	-1.358213	2.496862	-0.994494
C	-3.053796	-1.422346	0.313106
C	-5.283760	-0.261610	0.445700
C	-0.907128	2.827841	-2.412205
C	-0.517748	3.257118	0.024015
C	-1.702089	-1.366300	-0.309749
C	-0.546787	-1.390390	0.363634
C	0.777735	-1.245368	-0.234501
C	0.849517	-1.069460	-1.717529
C	1.828997	-1.265728	0.614662
C	3.249343	-1.137776	0.285792
C	5.411302	-1.183313	1.293315
C	5.993812	-2.523201	0.904933
H	-3.705953	0.198368	-0.912525
H	-2.101580	0.858674	1.088785
H	-3.562682	0.895115	2.034554
H	-3.054300	3.128484	1.285831
H	-4.525065	2.623011	0.503850
H	-3.395025	2.228347	-1.611158
H	-3.037643	3.835635	-1.036514
H	-1.187971	1.425314	-0.840015
H	-3.635090	-2.213872	-0.171093
H	-2.984211	-1.677107	1.374804
H	-5.433113	-0.626335	1.464824
H	-5.825184	0.681413	0.352352
H	-5.750966	-0.975746	-0.234685
H	-1.470790	2.259341	-3.154629
H	0.150566	2.598720	-2.556825
H	-1.046741	3.888868	-2.634582
H	-0.757968	2.977238	1.050910
H	0.546690	3.063374	-0.121963
H	-0.671576	4.335585	-0.067780
H	-1.694980	-1.247551	-1.389507
H	-0.575087	-1.503379	1.443842
H	0.312384	-0.164360	-2.011136
H	0.356162	-1.901699	-2.221915
H	1.861927	-0.996830	-2.093145
H	1.618280	-1.398289	1.669560
H	5.750573	-0.895552	2.287015
H	5.717819	-0.399277	0.599595
H	5.692025	-2.832397	-0.095057
H	7.081959	-2.454458	0.915896
H	5.703438	-3.301139	1.611108

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	1.335868
O1	C18	1.434845
O2	C17	1.214509
C3	C8	1.539215
C3	H20	1.095969
C3	C9	1.523505
C3	C4	1.531981
C4	H22	1.095435
C4	C5	1.527503
C4	H21	1.093402
C5	H24	1.094382
C5	H23	1.093504
C5	C6	1.529957
C6	H26	1.095990
C6	H25	1.094592
C6	C7	1.530171
C7	C10	1.524116
C7	H27	1.095929
C7	C11	1.523723
C8	H29	1.094051
C8	H28	1.094927
C8	C12	1.489363
C9	H31	1.091396
C9	H30	1.092678
C9	H32	1.091419
C10	H34	1.091846
C10	H33	1.091834
C10	H35	1.093033
C11	H37	1.091730
C11	H38	1.093243
C11	H36	1.091124
C12	H39	1.086291
C12	C13	1.337441
C13	C14	1.460533
C13	H40	1.086470
C14	C16	1.351534
C14	C15	1.495148
C15	H43	1.082283
C15	H41	1.092668
C15	H42	1.091067
C16	C17	1.463527
C16	H44	1.083874
C18	C19	1.511773
C18	H46	1.090831
C18	H45	1.088738
C19	H48	1.090371
C19	H47	1.089338
C19	H49	1.090040

Solvation input


CPCM Dielectric	-0.02007047Eh
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	-816.41321755	Eh
Nuclear Repulsion	1472.40957437	Eh
Electronic Energy	-2288.82279192	Eh
One Electron Energy	-4030.13296865	Eh
Two Electron Energy	1741.31017674	Eh
Potential Energy	-1628.86728887	Eh
Kinetic Energy	812.45407132	Eh
Virial Ratio	2.00487307
Dispersion correction	-0.022768058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.42598	17.36327	-1.06271
y	11.65664	-11.83631	-0.17967
z	-3.15907	3.75519	0.59612
μ [Debye]			3.13063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41321755	Eh
Final Single Point Energy	-816.43598561
CPCM Dielectric	-0.02007047	Eh
Nuclear Repulsion	1472.40957437	Eh
Dispersion correction	-0.022768058	Eh

Report data

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