Hydroprene_CONF309_gas

Title:	Hydroprene_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351046
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_CONF309_gas
O	5.269853	-2.281542	1.135148
O	4.056071	-3.851195	0.101628
C	-2.073472	0.957568	-0.051291
C	-2.867325	2.249052	-0.259220
C	-4.299082	2.206374	0.261806
C	-5.058221	3.521437	0.097568
C	-5.196398	4.051046	-1.331989
C	-0.729336	1.047633	-0.791805
C	-1.856369	0.639816	1.423966
C	-5.869263	3.042182	-2.256274
C	-5.965117	5.368546	-1.327951
C	0.032098	-0.234528	-0.785428
C	1.252174	-0.393643	-0.266527
C	2.011429	-1.641949	-0.238719
C	1.369372	-2.856221	-0.832298
C	3.231649	-1.602924	0.331377
C	4.181485	-2.715329	0.486226
C	6.315624	-3.217237	1.387171
C	6.041226	-4.072012	2.607582
H	-2.646082	0.135486	-0.500590
H	-2.881599	2.475366	-1.330306
H	-2.330688	3.079750	0.215475
H	-4.298671	1.953752	1.324960
H	-4.840508	1.394207	-0.233630
H	-6.061893	3.400439	0.520517
H	-4.568353	4.288068	0.707649
H	-4.194398	4.256143	-1.725183
H	-0.123790	1.848078	-0.355069
H	-0.924356	1.336581	-1.830931
H	-1.320545	1.453339	1.919540
H	-2.797027	0.492511	1.953775
H	-1.265091	-0.266690	1.555138
H	-5.994448	3.450953	-3.260084
H	-6.861363	2.773653	-1.885059
H	-5.293597	2.120740	-2.352202
H	-6.983996	5.226296	-0.960258
H	-5.485166	6.110048	-0.687287
H	-6.034159	5.793769	-2.330277
H	-0.476128	-1.083203	-1.235072
H	1.737969	0.469358	0.180350
H	1.129717	-2.678735	-1.882411
H	0.426929	-3.066944	-0.323256
H	1.998147	-3.735142	-0.768865
H	3.574649	-0.656240	0.732262
H	7.203097	-2.604181	1.543639
H	6.488187	-3.842393	0.509251
H	6.908914	-4.699427	2.814856
H	5.857853	-3.456480	3.488133
H	5.185692	-4.727195	2.454643

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	1.425720
O1	C17	1.339334
O2	C17	1.205751
C3	C9	1.524626
C3	C4	1.530153
C3	H20	1.097985
C3	C8	1.537262
C4	H21	1.094827
C4	C5	1.524210
C4	H22	1.096984
C5	H23	1.092755
C5	H24	1.094630
C5	C6	1.527304
C6	H26	1.095396
C6	H25	1.095848
C6	C7	1.530755
C7	C10	1.524748
C7	C11	1.525369
C7	H27	1.095751
C8	H29	1.096041
C8	H28	1.094594
C8	C12	1.491227
C9	H32	1.090215
C9	H31	1.089603
C9	H30	1.092941
C10	H33	1.091054
C10	H35	1.090710
C10	H34	1.092781
C11	H36	1.092496
C11	H38	1.090981
C11	H37	1.091159
C12	C13	1.335351
C12	H39	1.086611
C13	H40	1.086493
C13	C14	1.461338
C14	C16	1.347394
C14	C15	1.496339
C15	H43	1.082536
C15	H41	1.091638
C15	H42	1.091662
C16	H44	1.083775
C16	C17	1.470922
C18	H45	1.089921
C18	H46	1.091486
C18	C19	1.515037
C19	H47	1.090640
C19	H48	1.089897
C19	H49	1.088390

Total SCF energy

	Value	Units
Total Energy	-816.41329230	Eh
Nuclear Repulsion	1355.62721271	Eh
Electronic Energy	-2172.04050501	Eh
One Electron Energy	-3796.22423634	Eh
Two Electron Energy	1624.18373134	Eh
Potential Energy	-1628.88935974	Eh
Kinetic Energy	812.47606744	Eh
Virial Ratio	2.00484596
Dispersion correction	-0.019039921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.59780	32.24958	-0.34822
y	19.88430	-19.23036	0.65394
z	-1.55797	1.69786	0.13989
μ [Debye]			1.91643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4132923	Eh
Final Single Point Energy	-816.43233222
Nuclear Repulsion	1355.62721271	Eh
Dispersion correction	-0.019039921	Eh

Report data

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