Hydroprene_CONF710_water

Title:	Hydroprene_CONF710_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350529
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_CONF710_water
O	3.859229	-1.404273	-0.768266
O	3.523774	-3.069083	0.687631
C	-3.233797	-0.232476	-0.565859
C	-2.740319	0.917176	0.318591
C	-2.373341	2.181548	-0.448366
C	-1.861829	3.289571	0.464285
C	-1.378172	4.545673	-0.261839
C	-3.217387	-1.559238	0.191764
C	-4.639960	0.036640	-1.092014
C	-2.502851	5.241682	-1.021047
C	-0.728133	5.512691	0.721556
C	-1.884718	-2.146516	0.524426
C	-0.699072	-1.743235	0.054344
C	0.587591	-2.346047	0.392766
C	0.585511	-3.499412	1.343552
C	1.678273	-1.795965	-0.186167
C	3.078562	-2.183252	-0.014001
C	5.279602	-1.601878	-0.727990
C	5.918506	-0.925459	0.463525
H	-2.565791	-0.317470	-1.431207
H	-1.865598	0.595591	0.891088
H	-3.515406	1.146900	1.059327
H	-3.237349	2.536318	-1.016268
H	-1.601188	1.937890	-1.186988
H	-2.647212	3.570376	1.176345
H	-1.036300	2.893294	1.066004
H	-0.615505	4.238966	-0.987983
H	-3.769598	-2.317723	-0.377542
H	-3.785316	-1.451650	1.123671
H	-4.697478	0.978430	-1.638827
H	-4.968324	-0.753098	-1.770048
H	-5.360054	0.087631	-0.271523
H	-2.140788	6.140541	-1.523680
H	-3.301589	5.546400	-0.339783
H	-2.946473	4.602166	-1.784963
H	-1.447789	5.856984	1.468628
H	0.101390	5.044402	1.255136
H	-0.336224	6.395743	0.213383
H	-1.924973	-2.992055	1.204358
H	-0.652166	-0.900339	-0.627949
H	-0.027970	-4.310833	0.948245
H	0.135017	-3.202525	2.292280
H	1.574122	-3.891448	1.545659
H	1.519505	-0.960195	-0.857856
H	5.642792	-1.159451	-1.654107
H	5.516931	-2.666254	-0.755305
H	7.001220	-1.035040	0.394114
H	5.694259	0.141164	0.481880
H	5.601722	-1.363461	1.409252

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	1.434618
O1	C17	1.336101
O2	C17	1.214577
C3	C8	1.527926
C3	H20	1.096487
C3	C9	1.525306
C3	C4	1.532146
C4	H21	1.093758
C4	C5	1.523658
C4	H22	1.096459
C5	C6	1.523907
C5	H24	1.095971
C5	H23	1.093108
C6	C7	1.529370
C6	H25	1.096680
C6	H26	1.095719
C7	H27	1.096821
C7	C11	1.524710
C7	C10	1.525034
C8	H29	1.096617
C8	C12	1.493843
C8	H28	1.097427
C9	H30	1.090542
C9	H32	1.092859
C9	H31	1.091439
C10	H33	1.091640
C10	H35	1.090573
C10	H34	1.093140
C11	H37	1.091838
C11	H38	1.091610
C11	H36	1.092959
C12	H39	1.085755
C12	C13	1.337673
C13	C14	1.460621
C13	H40	1.085448
C14	C15	1.494741
C14	C16	1.351792
C15	H43	1.082539
C15	H42	1.091408
C15	H41	1.091343
C16	C17	1.463025
C16	H44	1.083921
C18	H46	1.090856
C18	H45	1.088734
C18	C19	1.511770
C19	H49	1.089311
C19	H47	1.090457
C19	H48	1.090096

Solvation input


CPCM Dielectric	-0.02038490Eh
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	-816.41379591	Eh
Nuclear Repulsion	1404.32291476	Eh
Electronic Energy	-2220.73671067	Eh
One Electron Energy	-3894.02974165	Eh
Two Electron Energy	1673.29303098	Eh
Potential Energy	-1628.86544708	Eh
Kinetic Energy	812.45165118	Eh
Virial Ratio	2.00487678
Dispersion correction	-0.019080881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.39935	17.37367	-1.02568
y	23.09677	-22.50006	0.59671
z	0.18906	-0.58063	-0.39157
μ [Debye]			3.17614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41379591	Eh
Final Single Point Energy	-816.43287679
CPCM Dielectric	-0.0203849	Eh
Nuclear Repulsion	1404.32291476	Eh
Dispersion correction	-0.019080881	Eh

Report data

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