Hydroprene_CONF719_water

Title:	Hydroprene_CONF719_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350527
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_CONF719_water
O	4.818107	-2.189263	0.863308
O	3.765648	-3.972780	0.017312
C	-2.419917	0.534568	-0.672574
C	-3.276059	1.761569	-0.347803
C	-2.521654	2.907931	0.315345
C	-3.410462	4.081823	0.718883
C	-4.202575	4.746395	-0.409334
C	-1.979892	-0.190129	0.612084
C	-3.174715	-0.402717	-1.607445
C	-5.038746	5.893271	0.146500
C	-3.297090	5.240121	-1.530856
C	-1.029863	-1.311269	0.354080
C	0.280195	-1.236480	0.613487
C	1.261790	-2.281995	0.337870
C	0.762846	-3.554150	-0.268069
C	2.545390	-1.997836	0.650648
C	3.725029	-2.843253	0.460960
C	6.095085	-2.832088	0.743701
C	6.667092	-2.714703	-0.650804
H	-1.514407	0.877994	-1.187410
H	-4.115735	1.453875	0.287492
H	-3.722453	2.120189	-1.280550
H	-1.728717	3.250392	-0.356832
H	-2.011974	2.551523	1.214402
H	-4.113727	3.742581	1.487425
H	-2.786648	4.844793	1.198597
H	-4.893396	4.008532	-0.832375
H	-2.875823	-0.576118	1.110800
H	-1.513764	0.520857	1.297193
H	-4.088425	-0.771891	-1.135034
H	-3.463424	0.112541	-2.525046
H	-2.580249	-1.270178	-1.897839
H	-4.401675	6.672369	0.572943
H	-5.713192	5.552341	0.934594
H	-5.649267	6.356793	-0.630736
H	-2.556468	5.949845	-1.152858
H	-2.755534	4.425779	-2.014704
H	-3.873997	5.748881	-2.305550
H	-1.442427	-2.211856	-0.088976
H	0.668523	-0.324333	1.058614
H	1.545005	-4.278941	-0.453624
H	0.258083	-3.346666	-1.213208
H	0.020371	-4.013643	0.386749
H	2.750158	-1.025809	1.084499
H	6.028591	-3.874041	1.059636
H	6.730073	-2.311351	1.458623
H	6.076346	-3.255384	-1.389297
H	6.742529	-1.672627	-0.961589
H	7.672525	-3.136482	-0.657551

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	1.335817
O1	C18	1.434644
O2	C17	1.214209
C3	C8	1.539206
C3	C4	1.531008
C3	C9	1.523879
C3	H20	1.096789
C4	H21	1.096965
C4	C5	1.524152
C4	H22	1.094483
C5	H24	1.093208
C5	C6	1.526711
C5	H23	1.094464
C6	C7	1.530350
C6	H26	1.096081
C6	H25	1.095593
C7	H27	1.095737
C7	C10	1.524289
C7	C11	1.523640
C8	C12	1.492004
C8	H29	1.091857
C8	H28	1.095627
C9	H32	1.090966
C9	H31	1.091254
C9	H30	1.092853
C10	H33	1.093026
C10	H34	1.091880
C10	H35	1.091643
C11	H36	1.093212
C11	H37	1.091121
C11	H38	1.091700
C12	C13	1.337586
C12	H39	1.085156
C13	C14	1.460341
C13	H40	1.086715
C14	C16	1.351372
C14	C15	1.494820
C15	H42	1.091386
C15	H41	1.082370
C15	H43	1.091416
C16	H44	1.083971
C16	C17	1.463646
C18	H45	1.090826
C18	H46	1.088802
C18	C19	1.511825
C19	H47	1.089352
C19	H49	1.090339
C19	H48	1.090046

Solvation input


CPCM Dielectric	-0.02040925Eh
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	-816.41376203	Eh
Nuclear Repulsion	1366.07560911	Eh
Electronic Energy	-2182.48937114	Eh
One Electron Energy	-3817.40574357	Eh
Two Electron Energy	1634.91637243	Eh
Potential Energy	-1628.87077285	Eh
Kinetic Energy	812.45701083	Eh
Virial Ratio	2.00487011
Dispersion correction	-0.019053383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.65690	24.95760	-0.69929
y	24.68696	-23.68792	0.99904
z	-6.56367	6.68616	0.12249
μ [Debye]			3.11522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41376203	Eh
Final Single Point Energy	-816.43281541
CPCM Dielectric	-0.02040925	Eh
Nuclear Repulsion	1366.07560911	Eh
Dispersion correction	-0.019053383	Eh

Report data

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