Hydroprene_CONF441_water

Title:	Hydroprene_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350573
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_CONF441_water
O	4.173312	-3.253886	-0.419678
O	4.103765	-2.019399	1.443967
C	-2.985314	-0.166075	-0.679877
C	-2.925528	1.127976	0.132300
C	-3.141910	2.395353	-0.686574
C	-2.911419	3.659126	0.132718
C	-3.175091	4.967616	-0.613021
C	-2.654463	-1.398732	0.181536
C	-4.341773	-0.364549	-1.345922
C	-3.065421	6.151753	0.340668
C	-2.231787	5.154432	-1.796110
C	-1.304707	-1.326150	0.814577
C	-0.220782	-1.926593	0.311142
C	1.127755	-1.835176	0.864426
C	1.305214	-1.036933	2.115925
C	2.104234	-2.476848	0.185240
C	3.532311	-2.530737	0.502420
C	5.594688	-3.415178	-0.309097
C	6.351002	-2.227947	-0.860167
H	-2.221729	-0.106949	-1.465152
H	-1.948384	1.202882	0.620372
H	-3.665335	1.079403	0.940331
H	-4.156925	2.416288	-1.094706
H	-2.466803	2.376730	-1.547977
H	-3.554334	3.623727	1.019302
H	-1.881047	3.666697	0.508576
H	-4.201907	4.935648	-0.997038
H	-2.717272	-2.289988	-0.447919
H	-3.418863	-1.499445	0.958977
H	-5.144056	-0.377089	-0.603953
H	-4.566270	0.426502	-2.061726
H	-4.379593	-1.310780	-1.888773
H	-3.281658	7.094709	-0.165039
H	-2.057865	6.226886	0.757424
H	-3.761347	6.058871	1.176686
H	-2.420378	6.101779	-2.304799
H	-1.189891	5.161796	-1.464896
H	-2.334801	4.363630	-2.540083
H	-1.218490	-0.725854	1.714104
H	-0.328924	-2.526800	-0.588361
H	0.974104	-0.009238	1.956324
H	2.328029	-1.011399	2.468501
H	0.680146	-1.445365	2.911863
H	1.818542	-3.015620	-0.710833
H	5.813655	-4.307562	-0.893179
H	5.875339	-3.620455	0.724909
H	6.180609	-1.321254	-0.281144
H	7.419238	-2.444507	-0.830114
H	6.081583	-2.033051	-1.898298

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	1.434766
O1	C17	1.335699
O2	C17	1.214305
C3	H20	1.096911
C3	C9	1.524135
C3	C4	1.528978
C3	C8	1.539785
C4	C5	1.524343
C4	H22	1.096626
C4	H21	1.094822
C5	H23	1.094196
C5	C6	1.523643
C5	H24	1.094592
C6	C7	1.528985
C6	H25	1.095730
C6	H26	1.096810
C7	C10	1.524379
C7	H27	1.096742
C7	C11	1.524606
C8	H28	1.092930
C8	H29	1.094927
C8	C12	1.492599
C9	H30	1.092856
C9	H31	1.090200
C9	H32	1.091545
C10	H34	1.092932
C10	H33	1.091634
C10	H35	1.091726
C11	H36	1.091695
C11	H38	1.090631
C11	H37	1.093300
C12	C13	1.337487
C12	H39	1.084867
C13	C14	1.460490
C13	H40	1.086761
C14	C15	1.494969
C14	C16	1.351498
C15	H41	1.091450
C15	H42	1.082179
C15	H43	1.091350
C16	C17	1.463869
C16	H44	1.083901
C18	H46	1.090904
C18	H45	1.088783
C18	C19	1.511690
C19	H49	1.090086
C19	H48	1.090380
C19	H47	1.089217

Solvation input


CPCM Dielectric	-0.02009864Eh
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	-816.41456105	Eh
Nuclear Repulsion	1373.40027674	Eh
Electronic Energy	-2189.81483779	Eh
One Electron Energy	-3832.13859829	Eh
Two Electron Energy	1642.32376049	Eh
Potential Energy	-1628.87291740	Eh
Kinetic Energy	812.45835635	Eh
Virial Ratio	2.00486942
Dispersion correction	-0.018628861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.26804	21.19314	-1.07490
y	25.00392	-25.03678	-0.03286
z	-5.82788	5.13346	-0.69442
μ [Debye]			3.25381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41456105	Eh
Final Single Point Energy	-816.43318991
CPCM Dielectric	-0.02009864	Eh
Nuclear Repulsion	1373.40027674	Eh
Dispersion correction	-0.018628861	Eh

Report data

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