Hydroprene_CONF329_gas

Title:	Hydroprene_CONF329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351037
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_CONF329_gas
O	3.994636	-0.692098	0.549481
O	3.446593	-2.285148	-0.921498
C	-4.031697	-0.422840	-0.131471
C	-3.303397	0.609626	-0.997216
C	-2.653913	1.765845	-0.244040
C	-1.829947	2.652238	-1.172169
C	-1.047871	3.781126	-0.492939
C	-3.101326	-1.093051	0.894521
C	-5.252379	0.161123	0.570474
C	-1.962123	4.777310	0.212704
C	0.023009	3.251306	0.457479
C	-1.864038	-1.652449	0.278558
C	-0.627520	-1.242513	0.572416
C	0.604771	-1.727589	-0.042865
C	0.484320	-2.793439	-1.086187
C	1.756904	-1.164609	0.371204
C	3.117440	-1.472780	-0.093758
C	5.378807	-0.856486	0.249354
C	5.994162	-2.028860	0.985913
H	-4.384720	-1.208513	-0.810431
H	-4.010551	1.009595	-1.731637
H	-2.530593	0.098552	-1.580151
H	-2.006697	1.371596	0.543360
H	-3.420349	2.361019	0.260147
H	-1.121065	2.020585	-1.718305
H	-2.490469	3.085290	-1.931360
H	-0.531301	4.322088	-1.293779
H	-3.658509	-1.898251	1.385895
H	-2.836832	-0.382677	1.682507
H	-5.804692	-0.609219	1.111197
H	-4.971478	0.927888	1.294272
H	-5.938863	0.617723	-0.144042
H	-2.733446	5.158300	-0.459222
H	-1.397425	5.634006	0.583736
H	-2.464612	4.327363	1.071015
H	-0.414211	2.756436	1.326917
H	0.677187	2.531351	-0.038002
H	0.649327	4.061966	0.832895
H	-2.013341	-2.419585	-0.476410
H	-0.507832	-0.469608	1.326934
H	-0.121620	-2.431969	-1.919506
H	-0.028369	-3.665066	-0.675414
H	1.443986	-3.109951	-1.474436
H	1.701703	-0.395728	1.133257
H	5.842316	0.077562	0.566710
H	5.526173	-0.957007	-0.827529
H	5.580190	-2.977270	0.648924
H	7.068957	-2.050413	0.801963
H	5.842760	-1.943587	2.061865

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	1.425843
O1	C17	1.338915
O2	C17	1.205586
C3	C4	1.531640
C3	H20	1.096765
C3	C9	1.524403
C3	C8	1.538646
C4	H22	1.094640
C4	C5	1.525105
C4	H21	1.095179
C5	H23	1.092849
C5	H24	1.093554
C5	C6	1.525135
C6	C7	1.532118
C6	H26	1.095534
C6	H25	1.095337
C7	H27	1.095824
C7	C11	1.526692
C7	C10	1.525179
C8	C12	1.491046
C8	H28	1.095558
C8	H29	1.093394
C9	H31	1.091200
C9	H30	1.091264
C9	H32	1.090998
C10	H34	1.091090
C10	H35	1.091625
C10	H33	1.091594
C11	H37	1.091689
C11	H38	1.091046
C11	H36	1.091778
C12	H39	1.086630
C12	C13	1.335431
C13	C14	1.460278
C13	H40	1.086740
C14	C16	1.347520
C14	C15	1.496351
C15	H43	1.082532
C15	H41	1.091899
C15	H42	1.091475
C16	H44	1.083951
C16	C17	1.470448
C18	H46	1.091558
C18	H45	1.089955
C18	C19	1.515138
C19	H49	1.089893
C19	H48	1.090636
C19	H47	1.088309

Total SCF energy

	Value	Units
Total Energy	-816.41150866	Eh
Nuclear Repulsion	1451.78975760	Eh
Electronic Energy	-2268.20126625	Eh
One Electron Energy	-3988.65938607	Eh
Two Electron Energy	1720.45811982	Eh
Potential Energy	-1628.89673137	Eh
Kinetic Energy	812.48522271	Eh
Virial Ratio	2.00483244
Dispersion correction	-0.021309532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.76382	17.25161	-0.51220
y	14.93621	-14.60269	0.33352
z	1.49233	-1.20586	0.28648
μ [Debye]			1.71577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41150866	Eh
Final Single Point Energy	-816.43281819
Nuclear Repulsion	1451.7897576	Eh
Dispersion correction	-0.021309532	Eh

Report data

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