Hydroprene_CONF614_water

Title:	Hydroprene_CONF614_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350542
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_CONF614_water
O	5.019457	-2.422100	1.063039
O	3.987138	-3.957857	-0.193012
C	-1.882510	0.972504	-0.483287
C	-2.773166	2.106713	0.027409
C	-2.866667	3.300026	-0.917252
C	-3.560738	4.512517	-0.303611
C	-5.017338	4.307631	0.119165
C	-1.654269	-0.051082	0.643376
C	-2.459529	0.316676	-1.732228
C	-5.555384	5.579496	0.764614
C	-5.898862	3.888326	-1.051763
C	-0.723065	-1.152405	0.259370
C	0.557462	-1.202958	0.643019
C	1.519192	-2.232657	0.256369
C	1.020465	-3.356567	-0.593697
C	2.785542	-2.071452	0.700523
C	3.945399	-2.930170	0.452720
C	6.277077	-3.101261	0.933885
C	6.983096	-2.760463	-0.358328
H	-0.904647	1.399289	-0.737583
H	-2.381662	2.456604	0.989404
H	-3.771697	1.705905	0.234882
H	-3.370330	3.015589	-1.844747
H	-1.853554	3.595907	-1.208310
H	-2.985472	4.841114	0.568976
H	-3.523803	5.341737	-1.019356
H	-5.053277	3.512506	0.872299
H	-2.622365	-0.476114	0.929583
H	-1.261577	0.472254	1.518914
H	-1.805327	-0.463458	-2.124298
H	-3.428858	-0.141210	-1.518661
H	-2.605690	1.039035	-2.535731
H	-4.954500	5.876538	1.626465
H	-6.583167	5.450701	1.109135
H	-5.547903	6.411694	0.056076
H	-5.867983	4.634040	-1.850532
H	-5.591983	2.933069	-1.480739
H	-6.940151	3.782410	-0.741583
H	-1.123560	-1.928316	-0.384958
H	0.936436	-0.414709	1.288180
H	0.614352	-2.968386	-1.529359
H	0.201154	-3.870962	-0.088586
H	1.781921	-4.087213	-0.833268
H	2.991959	-1.201588	1.313428
H	6.140535	-4.178465	1.038996
H	6.860390	-2.757402	1.786672
H	7.969087	-3.225890	-0.356189
H	6.446151	-3.125511	-1.233028
H	7.124605	-1.684547	-0.461171

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	1.335749
O1	C18	1.435113
O2	C17	1.214435
C3	C4	1.529872
C3	C9	1.524111
C3	H20	1.096826
C3	C8	1.539218
C4	H21	1.095962
C4	H22	1.095790
C4	C5	1.524835
C5	H24	1.094833
C5	H23	1.093082
C5	C6	1.525918
C6	H26	1.096020
C6	C7	1.530491
C6	H25	1.095589
C7	C10	1.524381
C7	C11	1.524458
C7	H27	1.095777
C8	H29	1.093002
C8	C12	1.492486
C8	H28	1.095343
C9	H30	1.091012
C9	H32	1.090313
C9	H31	1.093101
C10	H35	1.092994
C10	H34	1.091614
C10	H33	1.091825
C11	H36	1.093195
C11	H38	1.091656
C11	H37	1.091197
C12	C13	1.337719
C12	H39	1.085169
C13	H40	1.086826
C13	C14	1.461062
C14	C16	1.351629
C14	C15	1.494829
C15	H41	1.091364
C15	H43	1.082152
C15	H42	1.091334
C16	H44	1.083939
C16	C17	1.464265
C18	H45	1.090899
C18	H46	1.088916
C18	C19	1.511430
C19	H48	1.089344
C19	H47	1.090323
C19	H49	1.090044

Solvation input


CPCM Dielectric	-0.02025060Eh
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	-816.41401919	Eh
Nuclear Repulsion	1356.81414793	Eh
Electronic Energy	-2173.22816712	Eh
One Electron Energy	-3798.89186553	Eh
Two Electron Energy	1625.66369842	Eh
Potential Energy	-1628.86125962	Eh
Kinetic Energy	812.44724043	Eh
Virial Ratio	2.00488251
Dispersion correction	-0.019029741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.15953	28.52402	-0.63551
y	24.49531	-23.50087	0.99444
z	-6.14756	6.44795	0.30039
μ [Debye]			3.09538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41401919	Eh
Final Single Point Energy	-816.43304893
CPCM Dielectric	-0.0202506	Eh
Nuclear Repulsion	1356.81414793	Eh
Dispersion correction	-0.019029741	Eh

Report data

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