Hydroprene_CONF121_water

Title:	Hydroprene_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350691
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_CONF121_water
O	3.476085	-0.646788	0.956192
O	3.153966	-1.380124	-1.127633
C	-4.203927	-0.224013	0.220341
C	-3.310754	0.953357	0.635718
C	-2.372933	1.464843	-0.458790
C	-1.186178	2.229647	0.112769
C	-0.272220	2.889628	-0.920511
C	-3.523124	-1.576050	0.515088
C	-5.549310	-0.180036	0.934208
C	0.836046	3.668167	-0.221469
C	0.328507	1.880482	-1.893566
C	-2.219728	-1.744202	-0.184039
C	-1.027911	-1.654555	0.416709
C	0.257255	-1.668873	-0.274851
C	0.256919	-2.022595	-1.727800
C	1.337794	-1.302482	0.450335
C	2.713076	-1.140606	-0.020646
C	4.861258	-0.399657	0.672956
C	5.475864	0.236341	1.893895
H	-4.389645	-0.161195	-0.858376
H	-2.723755	0.656182	1.512864
H	-3.934705	1.786060	0.974146
H	-2.935555	2.106643	-1.145203
H	-2.012827	0.629264	-1.062014
H	-1.555686	3.001543	0.797295
H	-0.589683	1.543633	0.728403
H	-0.875057	3.600626	-1.498436
H	-4.200772	-2.379495	0.209857
H	-3.383006	-1.664628	1.596655
H	-6.092838	0.735056	0.693934
H	-6.181570	-1.024463	0.653672
H	-5.419990	-0.210727	2.018743
H	0.431414	4.416755	0.462653
H	1.475010	4.187616	-0.938029
H	1.473841	2.998873	0.361784
H	-0.433865	1.350949	-2.466027
H	0.986556	2.373125	-2.611988
H	0.925594	1.132539	-1.364095
H	-2.273259	-1.892753	-1.258605
H	-0.994915	-1.481746	1.488858
H	-0.320913	-2.931665	-1.896557
H	1.249587	-2.170806	-2.133365
H	-0.227859	-1.231150	-2.304269
H	1.181846	-1.056209	1.494431
H	4.952772	0.259619	-0.192451
H	5.360099	-1.341207	0.433184
H	5.405905	-0.411714	2.767568
H	6.532186	0.424278	1.703760
H	5.005828	1.191339	2.129317

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	1.435270
O1	C17	1.334261
O2	C17	1.215390
C3	C8	1.542197
C3	H20	1.096388
C3	C9	1.523678
C3	C4	1.535088
C4	H21	1.096479
C4	H22	1.094186
C4	C5	1.529403
C5	H24	1.091672
C5	C6	1.523152
C5	H23	1.095269
C6	H25	1.095872
C6	H26	1.097919
C6	C7	1.529236
C7	C10	1.524151
C7	C11	1.525151
C7	H27	1.096781
C8	H29	1.094197
C8	H28	1.094485
C8	C12	1.488588
C9	H32	1.092649
C9	H31	1.091563
C9	H30	1.091122
C10	H33	1.091849
C10	H35	1.093124
C10	H34	1.091586
C11	H38	1.093742
C11	H37	1.091721
C11	H36	1.090563
C12	H39	1.086105
C12	C13	1.337671
C13	H40	1.086488
C13	C14	1.459490
C14	C15	1.495386
C14	C16	1.351925
C15	H41	1.090311
C15	H42	1.082515
C15	H43	1.092571
C16	H44	1.084023
C16	C17	1.462678
C18	C19	1.507623
C18	H46	1.092176
C18	H45	1.091764
C19	H49	1.090128
C19	H48	1.089627
C19	H47	1.090034

Solvation input


CPCM Dielectric	-0.02083757Eh
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	-816.41304987	Eh
Nuclear Repulsion	1500.85742054	Eh
Electronic Energy	-2317.27047042	Eh
One Electron Energy	-4087.20162042	Eh
Two Electron Energy	1769.93115000	Eh
Potential Energy	-1628.86892129	Eh
Kinetic Energy	812.45587141	Eh
Virial Ratio	2.00487064
Dispersion correction	-0.023467447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.74746	11.62016	-1.12730
y	13.61417	-13.26337	0.35080
z	0.34413	0.26948	0.61360
μ [Debye]			3.38200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41304987	Eh
Final Single Point Energy	-816.43651732
CPCM Dielectric	-0.02083757	Eh
Nuclear Repulsion	1500.85742054	Eh
Dispersion correction	-0.023467447	Eh

Report data

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