Hydroprene_CONF319_gas

Title:	Hydroprene_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351043
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_CONF319_gas
O	5.206969	-2.768194	-0.398624
O	4.449641	-2.950413	1.698255
C	-1.975978	1.072189	-0.128157
C	-3.190064	1.513582	-0.946582
C	-3.900404	2.758054	-0.424523
C	-5.166651	3.063034	-1.218148
C	-5.963653	4.291761	-0.766294
C	-1.470658	-0.284731	-0.641991
C	-0.859913	2.110151	-0.142915
C	-6.493381	4.148531	0.657430
C	-5.174934	5.587867	-0.926101
C	-0.394722	-0.876094	0.203702
C	0.825642	-1.198810	-0.231481
C	1.892086	-1.783820	0.578174
C	1.601623	-2.041114	2.023917
C	3.057761	-2.048536	-0.043487
C	4.270525	-2.632872	0.548993
C	6.465884	-3.319448	-0.018826
C	6.439125	-4.832982	0.039417
H	-2.304645	0.933665	0.910300
H	-3.910573	0.688506	-0.976871
H	-2.881250	1.678940	-1.985761
H	-3.224111	3.615842	-0.463262
H	-4.145690	2.609326	0.631929
H	-4.899381	3.188357	-2.273204
H	-5.824782	2.187963	-1.180452
H	-6.832031	4.355437	-1.431624
H	-1.123917	-0.180536	-1.675137
H	-2.317157	-0.980786	-0.668224
H	-1.177088	3.055027	0.297772
H	0.013336	1.768507	0.413268
H	-0.535028	2.314548	-1.166279
H	-5.686521	4.151707	1.392523
H	-7.052652	3.219807	0.784764
H	-7.162392	4.971995	0.911535
H	-4.325157	5.632858	-0.242458
H	-4.788638	5.698896	-1.940802
H	-5.801433	6.456124	-0.716697
H	-0.656352	-1.042961	1.245147
H	1.064055	-1.019960	-1.276331
H	0.749985	-2.717330	2.118842
H	1.324730	-1.110040	2.521987
H	2.443650	-2.472698	2.549656
H	3.135221	-1.817777	-1.099629
H	6.792209	-2.902769	0.935816
H	7.159469	-2.980419	-0.788324
H	7.443075	-5.207253	0.243155
H	5.783671	-5.192605	0.830375
H	6.110890	-5.259732	-0.908222

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	1.339111
O1	C18	1.425831
O2	C17	1.205702
C3	C8	1.536426
C3	H20	1.098000
C3	C4	1.529265
C3	C9	1.524199
C4	H22	1.096632
C4	H21	1.095811
C4	C5	1.525070
C5	H24	1.094704
C5	C6	1.525200
C5	H23	1.093011
C6	H25	1.095574
C6	H26	1.095585
C6	C7	1.532695
C7	H27	1.095810
C7	C11	1.525617
C7	C10	1.525817
C8	H28	1.094750
C8	H29	1.096240
C8	C12	1.490820
C9	H32	1.092979
C9	H31	1.090240
C9	H30	1.089769
C10	H33	1.091510
C10	H35	1.090980
C10	H34	1.091571
C11	H38	1.090973
C11	H37	1.091407
C11	H36	1.091564
C12	H39	1.086693
C12	C13	1.335222
C13	H40	1.086526
C13	C14	1.461192
C14	C16	1.347344
C14	C15	1.496911
C15	H42	1.091624
C15	H43	1.082440
C15	H41	1.091589
C16	H44	1.083829
C16	C17	1.470808
C18	H46	1.090013
C18	C19	1.514891
C18	H45	1.091536
C19	H49	1.089896
C19	H47	1.090644
C19	H48	1.088376

Total SCF energy

	Value	Units
Total Energy	-816.41310079	Eh
Nuclear Repulsion	1346.90901726	Eh
Electronic Energy	-2163.32211805	Eh
One Electron Energy	-3778.83220514	Eh
Two Electron Energy	1615.51008709	Eh
Potential Energy	-1628.89041475	Eh
Kinetic Energy	812.47731396	Eh
Virial Ratio	2.00484418
Dispersion correction	-0.018756769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.57884	30.03145	-0.54739
y	22.23157	-21.94315	0.28842
z	-2.85446	2.34316	-0.51129
μ [Debye]			2.04017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41310079	Eh
Final Single Point Energy	-816.43185756
Nuclear Repulsion	1346.90901726	Eh
Dispersion correction	-0.018756769	Eh

Report data

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