Hydroprene_CONF26_gas

Title:	Hydroprene_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351063
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_CONF26_gas
O	3.573997	-0.678253	1.285424
O	3.291350	-1.009370	-0.909414
C	-4.203099	-0.343815	0.173588
C	-3.409737	0.898630	0.602142
C	-2.516560	1.491526	-0.485687
C	-1.469395	2.440536	0.080582
C	-0.606959	3.156619	-0.959041
C	-3.420044	-1.640910	0.459839
C	-5.556345	-0.408549	0.873573
C	0.355923	4.119463	-0.271016
C	0.162743	2.180320	-1.843696
C	-2.083655	-1.693151	-0.198662
C	-0.921603	-1.552747	0.444496
C	0.393114	-1.473517	-0.186531
C	0.470784	-1.709183	-1.662615
C	1.434666	-1.159510	0.609381
C	2.833802	-0.958215	0.205073
C	4.967341	-0.440740	1.097606
C	5.764723	-1.725963	1.011936
H	-4.384664	-0.284679	-0.906651
H	-2.799063	0.646446	1.477212
H	-4.099684	1.675706	0.945115
H	-3.140428	2.013939	-1.219192
H	-2.018919	0.688828	-1.031764
H	-1.966091	3.191674	0.705513
H	-0.813291	1.875349	0.754110
H	-1.273062	3.744921	-1.602163
H	-4.022289	-2.493013	0.127801
H	-3.303260	-1.743452	1.543383
H	-5.435098	-0.433894	1.958898
H	-6.166330	0.462786	0.632537
H	-6.120046	-1.297143	0.584524
H	1.043852	3.579055	0.383406
H	-0.175717	4.849424	0.341878
H	0.957515	4.670693	-0.995191
H	-0.501313	1.553092	-2.439084
H	0.813205	2.710087	-2.541171
H	0.793735	1.518568	-1.244715
H	-2.090394	-1.802552	-1.279372
H	-0.941552	-1.432445	1.524171
H	1.489110	-1.732119	-2.029325
H	-0.059802	-0.917633	-2.196665
H	-0.017114	-2.650839	-1.918569
H	1.243326	-1.021515	1.667247
H	5.269136	0.136579	1.971482
H	5.133259	0.175327	0.211996
H	6.829474	-1.492161	0.979237
H	5.589328	-2.358738	1.881814
H	5.520547	-2.291008	0.114153

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	1.425867
O1	C17	1.339188
O2	C17	1.205839
C3	C8	1.541937
C3	H20	1.096986
C3	C9	1.524941
C3	C4	1.535171
C4	H21	1.096479
C4	H22	1.094305
C4	C5	1.527306
C5	C6	1.522444
C5	H24	1.090949
C5	H23	1.095516
C6	H25	1.096109
C6	H26	1.097064
C6	C7	1.528851
C7	H27	1.096995
C7	C10	1.525644
C7	C11	1.525849
C8	H29	1.094633
C8	H28	1.095001
C8	C12	1.490734
C9	H31	1.090598
C9	H30	1.092371
C9	H32	1.091287
C10	H35	1.090961
C10	H34	1.091386
C10	H33	1.092500
C11	H36	1.090354
C11	H38	1.093090
C11	H37	1.090974
C12	H39	1.086254
C12	C13	1.335564
C13	H40	1.086540
C13	C14	1.460463
C14	C15	1.496795
C14	C16	1.347927
C15	H42	1.092375
C15	H41	1.082585
C15	H43	1.090996
C16	C17	1.470227
C16	H44	1.083852
C18	H46	1.091500
C18	H45	1.089971
C18	C19	1.514911
C19	H48	1.089888
C19	H47	1.090609
C19	H49	1.088537

Total SCF energy

	Value	Units
Total Energy	-816.41048752	Eh
Nuclear Repulsion	1487.75341644	Eh
Electronic Energy	-2304.16390395	Eh
One Electron Energy	-4060.65867172	Eh
Two Electron Energy	1756.49476776	Eh
Potential Energy	-1628.89110067	Eh
Kinetic Energy	812.48061316	Eh
Virial Ratio	2.00483688
Dispersion correction	-0.022902299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.78019	13.20127	-0.57892
y	10.92803	-10.89709	0.03093
z	-1.89835	2.26698	0.36863
μ [Debye]			1.74626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41048752	Eh
Final Single Point Energy	-816.43338981
Nuclear Repulsion	1487.75341644	Eh
Dispersion correction	-0.022902299	Eh

Report data

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