Hydroprene_CONF819_water

Title:	Hydroprene_CONF819_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350509
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_CONF819_water
O	4.772877	-1.907608	0.809284
O	3.913209	-3.409416	-0.608491
C	-2.667430	0.493444	0.008227
C	-3.682743	1.386148	0.724758
C	-4.171198	2.604921	-0.055379
C	-3.055556	3.558164	-0.468727
C	-3.529239	4.839799	-1.158162
C	-2.199809	-0.610101	0.973023
C	-3.230328	-0.083072	-1.284043
C	-4.334431	5.735702	-0.223558
C	-2.339774	5.606999	-1.724926
C	-1.132709	-1.479167	0.396850
C	0.163036	-1.357707	0.705823
C	1.248405	-2.154060	0.139551
C	0.883676	-3.210125	-0.853887
C	2.496089	-1.858991	0.566608
C	3.755075	-2.493082	0.172663
C	6.102010	-2.403476	0.593601
C	6.399816	-3.624456	1.434051
H	-1.784469	1.093018	-0.238622
H	-3.239719	1.730648	1.665565
H	-4.547727	0.774696	1.005165
H	-4.894709	3.130359	0.573648
H	-4.725888	2.289776	-0.944774
H	-2.460682	3.827674	0.413090
H	-2.370235	3.037837	-1.145422
H	-4.175779	4.551893	-1.996099
H	-3.063262	-1.225723	1.247393
H	-1.835230	-0.140963	1.890644
H	-2.500424	-0.703551	-1.806194
H	-4.109803	-0.701695	-1.087003
H	-3.529967	0.703128	-1.978096
H	-4.648732	6.650035	-0.730469
H	-3.737098	6.029912	0.643446
H	-5.236358	5.247966	0.147926
H	-1.772841	5.001163	-2.434305
H	-2.657756	6.512427	-2.245108
H	-1.654600	5.909973	-0.929017
H	-1.447001	-2.223276	-0.327810
H	0.453993	-0.605924	1.434671
H	0.361815	-2.762869	-1.701707
H	0.191524	-3.924532	-0.405016
H	1.736742	-3.758114	-1.232638
H	2.599917	-1.060766	1.292502
H	6.750594	-1.577854	0.882187
H	6.268337	-2.599769	-0.466518
H	7.446957	-3.898264	1.301643
H	6.241128	-3.424480	2.493768
H	5.794708	-4.483852	1.148328

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	1.335660
O1	C18	1.434921
O2	C17	1.214445
C3	C8	1.538607
C3	C4	1.530097
C3	C9	1.522888
C3	H20	1.095465
C4	H21	1.095476
C4	H22	1.095764
C4	C5	1.527288
C5	H24	1.094541
C5	C6	1.524528
C5	H23	1.093265
C6	H26	1.094679
C6	H25	1.097320
C6	C7	1.530452
C7	C11	1.524678
C7	H27	1.096833
C7	C10	1.524618
C8	H29	1.093177
C8	H28	1.095363
C8	C12	1.491963
C9	H32	1.090689
C9	H30	1.091053
C9	H31	1.093158
C10	H34	1.093189
C10	H35	1.090577
C10	H33	1.091672
C11	H37	1.091559
C11	H38	1.093036
C11	H36	1.091636
C12	H39	1.085177
C12	C13	1.337599
C13	H40	1.086763
C13	C14	1.460434
C14	C16	1.351354
C14	C15	1.495065
C15	H43	1.082343
C15	H41	1.091410
C15	H42	1.091301
C16	H44	1.083912
C16	C17	1.463663
C18	C19	1.511898
C18	H46	1.090893
C18	H45	1.088850
C19	H48	1.090033
C19	H47	1.090416
C19	H49	1.089199

Solvation input


CPCM Dielectric	-0.02021753Eh
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	-816.41384263	Eh
Nuclear Repulsion	1367.80469495	Eh
Electronic Energy	-2184.21853759	Eh
One Electron Energy	-3820.92453368	Eh
Two Electron Energy	1636.70599609	Eh
Potential Energy	-1628.86832555	Eh
Kinetic Energy	812.45448292	Eh
Virial Ratio	2.00487333
Dispersion correction	-0.018986188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.83678	23.99676	-0.84001
y	22.08675	-21.32995	0.75681
z	-3.20326	3.71428	0.51102
μ [Debye]			3.15380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41384263	Eh
Final Single Point Energy	-816.43282882
CPCM Dielectric	-0.02021753	Eh
Nuclear Repulsion	1367.80469495	Eh
Dispersion correction	-0.018986188	Eh

Report data

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