Hydroprene_CONF238_water

Title:	Hydroprene_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350638
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_CONF238_water
O	5.253503	-2.684483	0.335598
O	3.812699	-4.041150	1.368212
C	-1.940540	0.961744	-0.254072
C	-2.858059	1.872453	-1.070040
C	-3.831347	2.698577	-0.237205
C	-4.819887	3.474685	-1.098983
C	-5.882280	4.250640	-0.319215
C	-1.130107	0.056387	-1.194488
C	-1.016579	1.749329	0.666821
C	-5.274803	5.348797	0.546038
C	-6.913880	4.839864	-1.274661
C	-0.382797	-1.007496	-0.468322
C	0.946531	-1.150885	-0.490498
C	1.695755	-2.181690	0.223276
C	0.917036	-3.147447	1.057514
C	3.038254	-2.165296	0.071312
C	4.020991	-3.070232	0.668500
C	6.362541	-3.437749	0.846787
C	7.626569	-2.816087	0.309556
H	-2.575237	0.314728	0.364252
H	-3.431435	1.253058	-1.768227
H	-2.246915	2.540067	-1.688962
H	-3.277611	3.387789	0.404966
H	-4.385009	2.033106	0.435074
H	-4.273361	4.171786	-1.745830
H	-5.323898	2.772132	-1.771901
H	-6.397655	3.542161	0.340683
H	-0.444163	0.663330	-1.793289
H	-1.824429	-0.423880	-1.893112
H	-0.376126	2.422855	0.091235
H	-1.573035	2.354698	1.382767
H	-0.365417	1.090180	1.242996
H	-6.049411	5.905396	1.076938
H	-4.718536	6.063512	-0.066256
H	-4.589314	4.954588	1.297077
H	-7.390013	4.064743	-1.878192
H	-7.701885	5.369401	-0.735942
H	-6.449584	5.552451	-1.961027
H	-0.992387	-1.690333	0.117051
H	1.535601	-0.452925	-1.078937
H	0.203892	-3.691943	0.436177
H	0.331374	-2.607965	1.803779
H	1.537664	-3.869996	1.571591
H	3.460790	-1.392292	-0.560259
H	6.279816	-4.480065	0.532229
H	6.352306	-3.413425	1.938642
H	7.734331	-1.779237	0.628448
H	8.484618	-3.370584	0.688778
H	7.662666	-2.851814	-0.779265

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	1.333684
O1	C18	1.434813
O2	C17	1.214769
C3	C9	1.523823
C3	H20	1.097176
C3	C8	1.536507
C3	C4	1.528737
C4	H22	1.096481
C4	H21	1.095388
C4	C5	1.524265
C5	C6	1.523882
C5	H23	1.092712
C5	H24	1.096062
C6	C7	1.529321
C6	H25	1.096837
C6	H26	1.095640
C7	C10	1.524349
C7	H27	1.096822
C7	C11	1.524553
C8	H29	1.095817
C8	H28	1.094286
C8	C12	1.489173
C9	H32	1.091085
C9	H30	1.093214
C9	H31	1.090272
C10	H34	1.093231
C10	H35	1.090576
C10	H33	1.091639
C11	H38	1.092909
C11	H37	1.091595
C11	H36	1.091680
C12	C13	1.337223
C12	H39	1.086521
C13	H40	1.086468
C13	C14	1.460606
C14	C16	1.351172
C14	C15	1.495006
C15	H42	1.091308
C15	H43	1.082373
C15	H41	1.091380
C16	H44	1.083953
C16	C17	1.463323
C18	H46	1.092174
C18	H45	1.091885
C18	C19	1.507597
C19	H48	1.089736
C19	H49	1.090005
C19	H47	1.090120

Solvation input


CPCM Dielectric	-0.02080231Eh
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	-816.41708078	Eh
Nuclear Repulsion	1336.42239698	Eh
Electronic Energy	-2152.83947776	Eh
One Electron Energy	-3758.10112520	Eh
Two Electron Energy	1605.26164744	Eh
Potential Energy	-1628.87939840	Eh
Kinetic Energy	812.46231762	Eh
Virial Ratio	2.00486763
Dispersion correction	-0.018190415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.82597	28.26998	-0.55599
y	26.95167	-25.98720	0.96447
z	-3.09588	2.56212	-0.53376
μ [Debye]			3.13809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41708078	Eh
Final Single Point Energy	-816.4352712
CPCM Dielectric	-0.02080231	Eh
Nuclear Repulsion	1336.42239698	Eh
Dispersion correction	-0.018190415	Eh

Report data

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