Hydroprene_CONF1182_water

Title:	Hydroprene_CONF1182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350695
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_CONF1182_water
O	4.647524	-2.251130	0.101511
O	3.669234	-4.221389	0.472986
C	-2.031420	0.549763	-0.247372
C	-3.192437	1.508939	0.027327
C	-2.943786	2.951173	-0.397822
C	-4.096417	3.874818	-0.020961
C	-3.945510	5.318074	-0.505183
C	-2.367192	-0.827017	0.324078
C	-1.723214	0.459240	-1.739156
C	-5.221561	6.107274	-0.237110
C	-2.749970	6.016264	0.133675
C	-1.271098	-1.838995	0.401310
C	0.041495	-1.609223	0.282408
C	1.079842	-2.632025	0.385968
C	0.643059	-4.040055	0.635481
C	2.357883	-2.214036	0.244549
C	3.576428	-3.023056	0.294836
C	5.939572	-2.875622	0.112714
C	6.973954	-1.804455	-0.123251
H	-1.149346	0.942154	0.272662
H	-3.413312	1.493592	1.100235
H	-4.092313	1.131068	-0.472676
H	-2.789351	3.005001	-1.479811
H	-2.013834	3.300172	0.061742
H	-5.023456	3.461677	-0.433891
H	-4.225336	3.875345	1.068165
H	-3.785650	5.292536	-1.589882
H	-3.192567	-1.262940	-0.250592
H	-2.769451	-0.715847	1.339437
H	-0.950951	-0.279799	-1.953876
H	-2.617772	0.170422	-2.297151
H	-1.376228	1.410510	-2.142932
H	-5.143375	7.131298	-0.607257
H	-5.431505	6.160939	0.834148
H	-6.086521	5.647998	-0.719432
H	-2.849882	6.041230	1.222037
H	-1.806173	5.521487	-0.098579
H	-2.666154	7.048574	-0.211296
H	-1.613067	-2.850045	0.599252
H	0.395118	-0.601491	0.088791
H	-0.026507	-4.371043	-0.160150
H	0.075339	-4.098880	1.565562
H	1.465117	-4.740685	0.697861
H	2.523056	-1.157303	0.068420
H	5.987663	-3.639190	-0.666488
H	6.104164	-3.365831	1.074651
H	6.952563	-1.043444	0.656885
H	7.963957	-2.259820	-0.115809
H	6.839174	-1.318016	-1.089367

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	1.435097
O1	C17	1.334350
O2	C17	1.215052
C3	C9	1.525977
C3	C8	1.528012
C3	C4	1.530829
C3	H20	1.096568
C4	H21	1.095515
C4	C5	1.524014
C4	H22	1.096616
C5	C6	1.524370
C5	H23	1.094280
C5	H24	1.094445
C6	H26	1.096730
C6	C7	1.529782
C6	H25	1.095718
C7	H27	1.096713
C7	C10	1.524141
C7	C11	1.524770
C8	H29	1.097782
C8	H28	1.096138
C8	C12	1.493816
C9	H32	1.090114
C9	H30	1.090263
C9	H31	1.093164
C10	H33	1.091672
C10	H35	1.091661
C10	H34	1.092955
C11	H38	1.091647
C11	H36	1.093223
C11	H37	1.090642
C12	C13	1.337846
C12	H39	1.085516
C13	H40	1.085385
C13	C14	1.461168
C14	C15	1.495187
C14	C16	1.352074
C15	H43	1.081921
C15	H42	1.091246
C15	H41	1.091284
C16	H44	1.083969
C16	C17	1.463521
C18	H45	1.092019
C18	H46	1.092116
C18	C19	1.507655
C19	H49	1.090032
C19	H47	1.090049
C19	H48	1.089733

Solvation input


CPCM Dielectric	-0.02086864Eh
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	-816.41494786	Eh
Nuclear Repulsion	1354.01765857	Eh
Electronic Energy	-2170.43260643	Eh
One Electron Energy	-3793.31899558	Eh
Two Electron Energy	1622.88638915	Eh
Potential Energy	-1628.86106998	Eh
Kinetic Energy	812.44612212	Eh
Virial Ratio	2.00488503
Dispersion correction	-0.018276271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.15889	22.35823	-0.80066
y	28.22331	-27.18432	1.03899
z	-3.44562	3.31987	-0.12575
μ [Debye]			3.34937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41494786	Eh
Final Single Point Energy	-816.43322413
CPCM Dielectric	-0.02086864	Eh
Nuclear Repulsion	1354.01765857	Eh
Dispersion correction	-0.018276271	Eh

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