Hydroprene_CONF472_water

Title:	Hydroprene_CONF472_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350565
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_CONF472_water
O	4.884281	-2.395918	0.714389
O	3.617525	-4.225703	0.552156
C	-2.747996	0.188410	0.122425
C	-3.784569	1.227589	-0.313886
C	-3.283729	2.663335	-0.428598
C	-4.400927	3.620315	-0.829910
C	-3.961714	5.066543	-1.060323
C	-1.599197	0.070869	-0.891895
C	-2.219582	0.448394	1.528485
C	-5.120050	5.889922	-1.612124
C	-3.412441	5.711502	0.207290
C	-0.756507	-1.132920	-0.647411
C	0.546182	-1.099922	-0.346740
C	1.379911	-2.270796	-0.087499
C	0.723925	-3.612791	-0.155548
C	2.680635	-2.036013	0.194457
C	3.724580	-3.017009	0.493545
C	6.032635	-3.201178	1.018284
C	7.205424	-2.276259	1.222456
H	-3.265761	-0.777871	0.137127
H	-4.617261	1.200776	0.397301
H	-4.202979	0.919678	-1.278180
H	-2.480685	2.723376	-1.170399
H	-2.846742	2.979382	0.522289
H	-4.869790	3.246247	-1.746833
H	-5.184917	3.605507	-0.062934
H	-3.163254	5.059117	-1.812209
H	-0.980434	0.971911	-0.874670
H	-2.030257	-0.002872	-1.896891
H	-1.593234	-0.373147	1.879523
H	-1.616046	1.357017	1.574449
H	-3.039351	0.559718	2.240672
H	-4.816530	6.917582	-1.820592
H	-5.947639	5.930417	-0.899341
H	-5.506825	5.466071	-2.540935
H	-2.531733	5.192775	0.587484
H	-3.123362	6.748851	0.028154
H	-4.164100	5.712321	1.001106
H	-1.272857	-2.086642	-0.712591
H	1.042303	-0.135363	-0.283753
H	-0.100216	-3.662955	0.558038
H	1.399452	-4.433028	0.049501
H	0.289226	-3.768152	-1.144578
H	3.012315	-1.004082	0.205930
H	6.225673	-3.894364	0.196893
H	5.843962	-3.789930	1.918420
H	7.039245	-1.589338	2.052271
H	8.089120	-2.870094	1.454757
H	7.422670	-1.695523	0.325896

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	1.435100
O1	C17	1.333954
O2	C17	1.214840
C3	C9	1.524407
C3	H20	1.096356
C3	C4	1.531256
C3	C8	1.537010
C4	C5	1.524915
C4	H22	1.095326
C4	H21	1.095391
C5	H23	1.094876
C5	H24	1.093174
C5	C6	1.524793
C6	H26	1.096865
C6	C7	1.528913
C6	H25	1.095677
C7	H27	1.096780
C7	C10	1.524526
C7	C11	1.524636
C8	H28	1.093179
C8	C12	1.489633
C8	H29	1.096023
C9	H31	1.091771
C9	H32	1.091616
C9	H30	1.091086
C10	H34	1.092979
C10	H33	1.091636
C10	H35	1.091758
C11	H37	1.091673
C11	H36	1.090537
C11	H38	1.093223
C12	C13	1.337345
C12	H39	1.086486
C13	C14	1.460567
C13	H40	1.086498
C14	C16	1.351483
C14	C15	1.495292
C15	H41	1.091297
C15	H43	1.091458
C15	H42	1.082206
C16	H44	1.083986
C16	C17	1.463430
C18	C19	1.507513
C18	H46	1.092003
C18	H45	1.091995
C19	H48	1.089735
C19	H47	1.089986
C19	H49	1.090078

Solvation input


CPCM Dielectric	-0.02085188Eh
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	-816.41584899	Eh
Nuclear Repulsion	1353.02631492	Eh
Electronic Energy	-2169.44216391	Eh
One Electron Energy	-3791.30003444	Eh
Two Electron Energy	1621.85787053	Eh
Potential Energy	-1628.87386409	Eh
Kinetic Energy	812.45801510	Eh
Virial Ratio	2.00487143
Dispersion correction	-0.018592588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.27967	24.69030	-0.58938
y	26.88553	-25.81509	1.07044
z	-1.03485	0.81204	-0.22280
μ [Debye]			3.15720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41584899	Eh
Final Single Point Energy	-816.43444158
CPCM Dielectric	-0.02085188	Eh
Nuclear Repulsion	1353.02631492	Eh
Dispersion correction	-0.018592588	Eh

Report data

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