Hydroprene_CONF211_water

Title:	Hydroprene_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350650
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_CONF211_water
O	4.086018	-1.212989	1.260836
O	3.726012	-1.753124	-0.880258
C	-3.807916	-0.304611	0.045207
C	-3.098229	1.033397	0.256459
C	-3.606307	2.157838	-0.636733
C	-2.906408	3.494211	-0.399201
C	-1.382140	3.486091	-0.544758
C	-3.002280	-1.459575	0.665882
C	-5.223658	-0.293260	0.608376
C	-0.934582	2.954399	-1.901004
C	-0.827424	4.886944	-0.312263
C	-1.693983	-1.659334	-0.018057
C	-0.499306	-1.511278	0.564468
C	0.789311	-1.642448	-0.110552
C	0.770789	-1.952309	-1.573037
C	1.891300	-1.449394	0.647713
C	3.292051	-1.500956	0.225809
C	5.507858	-1.217601	1.066143
C	6.092030	-2.610476	1.126749
H	-3.869625	-0.490729	-1.034498
H	-2.028564	0.899400	0.074610
H	-3.189291	1.324964	1.310064
H	-4.679709	2.303325	-0.485439
H	-3.492599	1.858556	-1.683643
H	-3.317606	4.234786	-1.094772
H	-3.157770	3.852887	0.604853
H	-0.962787	2.833016	0.228408
H	-3.591169	-2.378826	0.576889
H	-2.854312	-1.276287	1.734421
H	-5.212067	-0.128329	1.688428
H	-5.833053	0.493481	0.161893
H	-5.732465	-1.241202	0.424222
H	-1.362992	3.544562	-2.715484
H	-1.229499	1.915158	-2.056966
H	0.151717	2.998579	-1.999792
H	-1.197984	5.586526	-1.065826
H	-1.116485	5.275095	0.666431
H	0.263003	4.898132	-0.361445
H	-1.753555	-1.912044	-1.073090
H	-0.462362	-1.255279	1.619603
H	1.757602	-2.032119	-2.010045
H	0.221512	-1.177284	-2.110763
H	0.242349	-2.890054	-1.753087
H	1.742294	-1.220402	1.696703
H	5.895536	-0.608669	1.881218
H	5.764749	-0.719182	0.130447
H	5.845301	-3.103529	2.067116
H	5.752725	-3.239778	0.305056
H	7.178414	-2.541339	1.064360

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	1.435115
O1	C17	1.335885
O2	C17	1.214617
C3	C4	1.529231
C3	H20	1.097365
C3	C9	1.523684
C3	C8	1.538905
C4	C5	1.523254
C4	H22	1.096990
C4	H21	1.093255
C5	H23	1.093731
C5	C6	1.527145
C5	H24	1.094769
C6	H26	1.095425
C6	C7	1.531224
C6	H25	1.096063
C7	C11	1.524517
C7	C10	1.523945
C7	H27	1.095513
C8	H28	1.095323
C8	H29	1.094196
C8	C12	1.489737
C9	H32	1.091509
C9	H30	1.092634
C9	H31	1.090720
C10	H35	1.091676
C10	H33	1.093254
C10	H34	1.091477
C11	H37	1.091815
C11	H38	1.091593
C11	H36	1.092972
C12	H39	1.086511
C12	C13	1.337352
C13	H40	1.086375
C13	C14	1.460613
C14	C15	1.495065
C14	C16	1.351523
C15	H41	1.082195
C15	H43	1.091344
C15	H42	1.091567
C16	C17	1.463819
C16	H44	1.083983
C18	H46	1.090844
C18	H45	1.088779
C18	C19	1.511632
C19	H48	1.089187
C19	H47	1.090076
C19	H49	1.090368

Solvation input


CPCM Dielectric	-0.02012425Eh
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	-816.41432601	Eh
Nuclear Repulsion	1428.52063083	Eh
Electronic Energy	-2244.93495684	Eh
One Electron Energy	-3942.44370383	Eh
Two Electron Energy	1697.50874699	Eh
Potential Energy	-1628.86970885	Eh
Kinetic Energy	812.45538283	Eh
Virial Ratio	2.00487281
Dispersion correction	-0.020156404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.95057	17.93522	-1.01536
y	15.05312	-14.92485	0.12827
z	-2.94092	3.59964	0.65872
μ [Debye]			3.09360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41432601	Eh
Final Single Point Energy	-816.43448242
CPCM Dielectric	-0.02012425	Eh
Nuclear Repulsion	1428.52063083	Eh
Dispersion correction	-0.020156404	Eh

Report data

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