Hydroprene_CONF160_water

Title:	Hydroprene_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350671
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_CONF160_water
O	4.321240	-2.263346	1.691601
O	4.262327	-1.782688	-0.491469
C	-3.258219	0.049484	0.005532
C	-2.542479	1.146810	0.795196
C	-2.988821	2.574733	0.491494
C	-2.699304	3.006139	-0.942697
C	-2.848180	4.506830	-1.194892
C	-2.589726	-1.314784	0.241907
C	-4.737911	-0.027267	0.359543
C	-2.371204	4.861632	-2.598306
C	-4.280829	4.984414	-0.982974
C	-1.202744	-1.370003	-0.298265
C	-0.108923	-1.620829	0.429191
C	1.256796	-1.643934	-0.088136
C	1.444555	-1.366777	-1.545504
C	2.238353	-1.903199	0.804129
C	3.679709	-1.966047	0.558054
C	5.748897	-2.403472	1.659093
C	6.176366	-3.773544	1.184899
H	-3.174659	0.270285	-1.064962
H	-1.465374	1.081351	0.609554
H	-2.676101	0.943975	1.863957
H	-2.460155	3.248479	1.173754
H	-4.051153	2.696288	0.719514
H	-1.674466	2.709704	-1.194775
H	-3.349221	2.465828	-1.640549
H	-2.205252	5.031002	-0.477186
H	-3.188958	-2.082139	-0.260833
H	-2.596763	-1.555024	1.309465
H	-4.875176	-0.243866	1.421869
H	-5.258099	0.906883	0.144022
H	-5.239066	-0.814721	-0.206190
H	-1.334629	4.557817	-2.757095
H	-2.431282	5.935994	-2.781954
H	-2.979824	4.364331	-3.357733
H	-4.968080	4.462618	-1.654279
H	-4.626267	4.816463	0.037914
H	-4.374403	6.053225	-1.184621
H	-1.110478	-1.170580	-1.362357
H	-0.222697	-1.812259	1.492666
H	0.878849	-2.085584	-2.140568
H	2.478837	-1.405802	-1.861422
H	1.049384	-0.379517	-1.791354
H	1.945644	-2.086611	1.831533
H	6.063393	-2.242901	2.689072
H	6.195045	-1.615513	1.050985
H	5.753491	-4.559449	1.810764
H	5.890618	-3.962033	0.150656
H	7.262433	-3.848034	1.247081

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	1.434886
O1	C17	1.335993
O2	C17	1.214316
C3	C8	1.537525
C3	H20	1.096217
C3	C9	1.523385
C3	C4	1.529698
C4	C5	1.526571
C4	H22	1.096014
C4	H21	1.094944
C5	H24	1.093306
C5	H23	1.094943
C5	C6	1.525397
C6	C7	1.529000
C6	H26	1.096050
C6	H25	1.096225
C7	H27	1.096911
C7	C10	1.524126
C7	C11	1.524952
C8	H29	1.094278
C8	H28	1.095746
C8	C12	1.489481
C9	H30	1.092837
C9	H31	1.090725
C9	H32	1.091464
C10	H34	1.091600
C10	H35	1.092912
C10	H33	1.091790
C11	H38	1.091684
C11	H37	1.090755
C11	H36	1.093268
C12	C13	1.337367
C12	H39	1.086542
C13	C14	1.460599
C13	H40	1.086540
C14	C15	1.495323
C14	C16	1.351595
C15	H43	1.091460
C15	H42	1.082158
C15	H41	1.091241
C16	C17	1.463561
C16	H44	1.083918
C18	H45	1.088829
C18	C19	1.511518
C18	H46	1.090744
C19	H48	1.089421
C19	H49	1.090393
C19	H47	1.090035

Solvation input


CPCM Dielectric	-0.02006597Eh
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	-816.41474818	Eh
Nuclear Repulsion	1389.56893818	Eh
Electronic Energy	-2205.98368636	Eh
One Electron Energy	-3864.49766227	Eh
Two Electron Energy	1658.51397591	Eh
Potential Energy	-1628.87149392	Eh
Kinetic Energy	812.45674574	Eh
Virial Ratio	2.00487165
Dispersion correction	-0.019398248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09794	24.01857	-1.07937
y	18.40065	-18.41057	-0.00992
z	-5.72968	6.26353	0.53385
μ [Debye]			3.06088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41474818	Eh
Final Single Point Energy	-816.43414642
CPCM Dielectric	-0.02006597	Eh
Nuclear Repulsion	1389.56893818	Eh
Dispersion correction	-0.019398248	Eh

Report data

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