Hydroprene_CONF870_gas

Title:	Hydroprene_CONF870_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350937
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_CONF870_gas
O	3.644856	-0.664246	-0.529797
O	3.403699	-2.670650	0.429035
C	-3.522017	-0.108277	-0.315465
C	-3.134149	0.776867	0.876285
C	-2.798877	2.227653	0.534806
C	-1.476251	2.386797	-0.207089
C	-1.103019	3.825857	-0.568211
C	-3.421556	-1.590268	0.045832
C	-4.933806	0.213089	-0.796217
C	-0.902524	4.700321	0.665532
C	0.149830	3.839970	-1.438371
C	-2.050684	-2.150576	0.263216
C	-0.893456	-1.554043	-0.033644
C	0.436526	-2.117302	0.189174
C	0.524990	-3.483794	0.793443
C	1.485456	-1.348604	-0.165174
C	2.913917	-1.672319	-0.036865
C	5.064790	-0.792678	-0.498209
C	5.649182	-0.438128	0.853713
H	-2.840200	0.082729	-1.151298
H	-2.279366	0.341828	1.401665
H	-3.962616	0.757108	1.592797
H	-2.762859	2.793671	1.468853
H	-3.604238	2.679745	-0.053794
H	-0.669388	1.952210	0.396609
H	-1.505853	1.801940	-1.132960
H	-1.927271	4.249757	-1.154715
H	-3.903067	-2.191289	-0.735991
H	-4.019178	-1.780124	0.946007
H	-5.672143	-0.026772	-0.027433
H	-5.048013	1.269425	-1.040545
H	-5.191240	-0.356245	-1.690676
H	-0.611595	5.713565	0.384532
H	-0.112014	4.297611	1.303651
H	-1.805988	4.781583	1.269821
H	1.001162	3.410287	-0.904965
H	0.009067	3.261011	-2.352553
H	0.423944	4.854878	-1.730101
H	-2.033195	-3.147556	0.692736
H	-0.906381	-0.558709	-0.464951
H	0.000223	-4.205680	0.164725
H	0.032765	-3.494386	1.767681
H	1.546153	-3.819318	0.922208
H	1.278118	-0.375692	-0.596164
H	5.421174	-0.099319	-1.260033
H	5.362796	-1.800170	-0.794426
H	6.738131	-0.454783	0.794624
H	5.348439	0.562229	1.164736
H	5.347073	-1.148264	1.621101

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	1.426080
O1	C17	1.339203
O2	C17	1.205659
C3	H20	1.095433
C3	C9	1.525630
C3	C8	1.528701
C3	C4	1.534337
C4	H22	1.095508
C4	C5	1.527676
C4	H21	1.093589
C5	H24	1.095191
C5	H23	1.092757
C5	C6	1.524820
C6	H26	1.095523
C6	C7	1.529904
C6	H25	1.097427
C7	H27	1.096845
C7	C10	1.525453
C7	C11	1.525453
C8	H29	1.097047
C8	C12	1.496827
C8	H28	1.097418
C9	H30	1.092567
C9	H32	1.091087
C9	H31	1.090223
C10	H35	1.089961
C10	H34	1.092830
C10	H33	1.090992
C11	H38	1.091001
C11	H37	1.091209
C11	H36	1.092664
C12	C13	1.335348
C12	H39	1.085708
C13	C14	1.461424
C13	H40	1.084842
C14	C15	1.496752
C14	C16	1.347855
C15	H43	1.082557
C15	H42	1.091576
C15	H41	1.091690
C16	C17	1.470291
C16	H44	1.084112
C18	H46	1.091601
C18	C19	1.514897
C18	H45	1.090015
C19	H47	1.090678
C19	H48	1.089906
C19	H49	1.088323

Total SCF energy

	Value	Units
Total Energy	-816.41089410	Eh
Nuclear Repulsion	1447.82349915	Eh
Electronic Energy	-2264.23439325	Eh
One Electron Energy	-3980.68364182	Eh
Two Electron Energy	1716.44924857	Eh
Potential Energy	-1628.88262610	Eh
Kinetic Energy	812.47173201	Eh
Virial Ratio	2.00484837
Dispersion correction	-0.020556280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23772	14.58975	-0.64797
y	18.23717	-17.75880	0.47837
z	0.62847	-0.76697	-0.13850
μ [Debye]			2.07726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4108941	Eh
Final Single Point Energy	-816.43145038
Nuclear Repulsion	1447.82349915	Eh
Dispersion correction	-0.020556280	Eh

Report data

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