Hydroprene_CONF951_water

Title:	Hydroprene_CONF951_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350496
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_CONF951_water
O	4.019589	-1.442250	1.072650
O	3.599515	-1.775425	-1.094091
C	-3.831913	-0.240530	0.143605
C	-3.054378	1.021753	0.512974
C	-3.494450	2.280463	-0.230277
C	-2.507284	3.443883	-0.081977
C	-1.459598	3.559918	-1.194520
C	-3.088988	-1.501416	0.621027
C	-5.250978	-0.216247	0.696875
C	-0.546481	4.750997	-0.927800
C	-0.630219	2.295476	-1.395971
C	-1.798027	-1.681798	-0.100518
C	-0.589395	-1.604194	0.466946
C	0.682349	-1.695569	-0.245534
C	0.628034	-1.874784	-1.728559
C	1.804015	-1.581290	0.499575
C	3.193015	-1.616982	0.039847
C	5.431624	-1.447164	0.813948
C	6.141952	-1.206909	2.121583
H	-3.892604	-0.292462	-0.950927
H	-1.992890	0.854854	0.322402
H	-3.136054	1.191140	1.593245
H	-4.479722	2.589203	0.127951
H	-3.626955	2.049175	-1.293537
H	-3.057651	4.388501	-0.050213
H	-1.996558	3.366780	0.885600
H	-1.999715	3.750922	-2.129751
H	-3.725836	-2.372428	0.434197
H	-2.924137	-1.448652	1.701402
H	-5.243140	-0.187391	1.789146
H	-5.805137	0.656569	0.348678
H	-5.812992	-1.101356	0.393454
H	0.165048	4.900176	-1.742074
H	0.029979	4.602885	-0.011174
H	-1.114769	5.676038	-0.812348
H	-0.089820	2.023019	-0.485782
H	-1.241234	1.439627	-1.688292
H	0.111057	2.443539	-2.183982
H	-1.882750	-1.843214	-1.171571
H	-0.526443	-1.436406	1.538515
H	1.603879	-1.959467	-2.188715
H	0.108371	-1.028901	-2.183668
H	0.053643	-2.767279	-1.981787
H	1.683923	-1.439913	1.567500
H	5.678354	-0.666591	0.091340
H	5.724221	-2.407709	0.384732
H	7.217487	-1.207548	1.946362
H	5.876560	-0.241931	2.553527
H	5.923774	-1.987568	2.850331

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	C18	1.435546
O1	C17	1.334331
O2	C17	1.214974
C3	C4	1.527859
C3	H20	1.097443
C3	C9	1.523300
C3	C8	1.539384
C4	C5	1.526577
C4	H22	1.096516
C4	H21	1.091297
C5	H23	1.092890
C5	C6	1.532983
C5	H24	1.096163
C6	H25	1.093717
C6	H26	1.096810
C6	C7	1.532600
C7	C11	1.525538
C7	H27	1.096752
C7	C10	1.524333
C8	H28	1.095054
C8	H29	1.094153
C8	C12	1.489881
C9	H32	1.091486
C9	H30	1.092680
C9	H31	1.090936
C10	H34	1.092907
C10	H33	1.091591
C10	H35	1.091779
C11	H36	1.093027
C11	H38	1.091959
C11	H37	1.091452
C12	H39	1.086456
C12	C13	1.337471
C13	C14	1.460585
C13	H40	1.086451
C14	C15	1.494801
C14	C16	1.351437
C15	H41	1.082214
C15	H43	1.091145
C15	H42	1.092104
C16	H44	1.083916
C16	C17	1.463538
C18	H46	1.092010
C18	H45	1.091940
C18	C19	1.507381
C19	H48	1.090042
C19	H47	1.089715
C19	H49	1.090002

Solvation input


CPCM Dielectric	-0.02056112Eh
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	-816.41255408	Eh
Nuclear Repulsion	1436.57967412	Eh
Electronic Energy	-2252.99222820	Eh
One Electron Energy	-3958.55376078	Eh
Two Electron Energy	1705.56153258	Eh
Potential Energy	-1628.86812252	Eh
Kinetic Energy	812.45556844	Eh
Virial Ratio	2.00487040
Dispersion correction	-0.020829644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.42374	16.37888	-1.04487
y	16.57414	-16.34619	0.22795
z	-0.26556	0.91651	0.65095
μ [Debye]			3.18226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41255408	Eh
Final Single Point Energy	-816.43338372
CPCM Dielectric	-0.02056112	Eh
Nuclear Repulsion	1436.57967412	Eh
Dispersion correction	-0.020829644	Eh

Report data

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