Hydroprene_CONF294_octanol

Title:	Hydroprene_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350835
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_CONF294_octanol
O	4.001405	-1.088327	0.737837
O	3.414046	-2.606172	-0.787788
C	-4.056303	-0.481038	-0.066589
C	-3.360763	0.565850	-0.942883
C	-2.732763	1.740542	-0.200782
C	-2.030702	2.708157	-1.147102
C	-1.403403	3.929861	-0.472156
C	-3.106313	-1.130505	0.952890
C	-5.280362	0.080713	0.646769
C	-0.289984	3.544967	0.496892
C	-0.878629	4.905082	-1.520259
C	-1.889598	-1.717390	0.324703
C	-0.638305	-1.365243	0.638534
C	0.573592	-1.910417	0.032625
C	0.406398	-2.942568	-1.036143
C	1.749120	-1.426637	0.489107
C	3.099533	-1.793911	0.055047
C	5.388214	-1.306642	0.450184
C	6.192966	-0.414611	1.361828
H	-4.400803	-1.275596	-0.739039
H	-4.088688	0.946592	-1.667626
H	-2.584440	0.072336	-1.537922
H	-2.017404	1.366915	0.536749
H	-3.497069	2.283450	0.364914
H	-1.252444	2.171638	-1.704057
H	-2.752102	3.052461	-1.896756
H	-2.189339	4.439592	0.098926
H	-3.656845	-1.927238	1.466219
H	-2.820894	-0.408242	1.722516
H	-5.009892	0.844088	1.378823
H	-5.978015	0.534234	-0.060254
H	-5.820161	-0.703735	1.181206
H	0.502994	2.993634	-0.016020
H	-0.647835	2.918684	1.315400
H	0.165273	4.429566	0.947092
H	-0.090358	4.447450	-2.123816
H	-1.668707	5.226851	-2.201914
H	-0.458520	5.801500	-1.059617
H	-2.067270	-2.468601	-0.440267
H	-0.489452	-0.609181	1.405036
H	-0.137914	-3.804861	-0.646148
H	1.346265	-3.293292	-1.443892
H	-0.191332	-2.540338	-1.856435
H	1.713690	-0.674015	1.268857
H	5.590561	-1.073720	-0.598011
H	5.641773	-2.356743	0.613740
H	7.254315	-0.561201	1.160384
H	5.966888	0.639702	1.199095
H	6.019312	-0.649424	2.412510

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	1.333201
O1	C18	1.433054
O2	C17	1.212047
C3	C4	1.532202
C3	H20	1.096445
C3	C9	1.524062
C3	C8	1.537409
C4	H22	1.095584
C4	C5	1.524795
C4	H21	1.095487
C5	C6	1.524693
C5	H24	1.094954
C5	H23	1.093292
C6	C7	1.530234
C6	H26	1.095876
C6	H25	1.097149
C7	H27	1.097112
C7	C11	1.524783
C7	C10	1.525418
C8	C12	1.489781
C8	H28	1.096073
C8	H29	1.093367
C9	H30	1.091695
C9	H32	1.091954
C9	H31	1.091917
C10	H34	1.090983
C10	H35	1.091996
C10	H33	1.093554
C11	H37	1.091976
C11	H36	1.093197
C11	H38	1.091901
C12	H39	1.086768
C12	C13	1.337248
C13	C14	1.460491
C13	H40	1.086882
C14	C15	1.495177
C14	C16	1.350661
C15	H43	1.091764
C15	H41	1.091751
C15	H42	1.082874
C16	C17	1.465235
C16	H44	1.084299
C18	H45	1.092662
C18	H46	1.092591
C18	C19	1.508125
C19	H47	1.090197
C19	H48	1.090490
C19	H49	1.090516

Solvation input


CPCM Dielectric	-0.01697184Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.42998140	Eh
Nuclear Repulsion	1428.95013960	Eh
Electronic Energy	-2245.38012100	Eh
One Electron Energy	-3943.21582058	Eh
Two Electron Energy	1697.83569957	Eh
Potential Energy	-1628.87583680	Eh
Kinetic Energy	812.44585540	Eh
Virial Ratio	2.00490387
Dispersion correction	-0.019962253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.59950	15.67458	-0.92492
y	18.88710	-18.33004	0.55705
z	-0.76113	1.31162	0.55049
μ [Debye]			3.08053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4299814	Eh
Final Single Point Energy	-816.44994365
CPCM Dielectric	-0.01697184	Eh
Nuclear Repulsion	1428.9501396	Eh
Dispersion correction	-0.019962253	Eh

Report data

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