Hydroprene_CONF305_gas

Title:	Hydroprene_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351048
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_CONF305_gas
O	4.225363	-2.413285	1.561897
O	3.968158	-2.514413	-0.658307
C	-3.400161	-0.110426	-0.071104
C	-2.556075	1.123260	0.250162
C	-2.988222	2.396765	-0.468497
C	-2.045022	3.559940	-0.177350
C	-2.347885	4.869538	-0.912747
C	-2.746652	-1.385985	0.484929
C	-4.826142	0.013186	0.454354
C	-2.218532	4.726177	-2.426257
C	-3.706832	5.450765	-0.534144
C	-1.422821	-1.682349	-0.134154
C	-0.271750	-1.781919	0.535027
C	1.037764	-2.046575	-0.056961
C	1.107405	-2.200025	-1.544265
C	2.085064	-2.126926	0.786916
C	3.494055	-2.369248	0.440753
C	5.628438	-2.633155	1.436442
C	6.384519	-1.361649	1.109582
H	-3.447986	-0.212717	-1.163338
H	-1.512491	0.919009	-0.008562
H	-2.565605	1.289416	1.334383
H	-4.007437	2.666820	-0.179419
H	-3.018845	2.199443	-1.544921
H	-2.045926	3.753225	0.900919
H	-1.022362	3.253036	-0.422435
H	-1.585215	5.586405	-0.588256
H	-3.420146	-2.229944	0.296780
H	-2.648066	-1.304951	1.572141
H	-5.343817	0.874531	0.032733
H	-5.417152	-0.870921	0.210220
H	-4.833143	0.123782	1.541196
H	-2.303960	5.695178	-2.920427
H	-2.997932	4.084797	-2.841466
H	-1.254470	4.297967	-2.706410
H	-3.849700	6.436524	-0.979564
H	-4.527731	4.820063	-0.880291
H	-3.808076	5.561223	0.546994
H	-1.429520	-1.807511	-1.213541
H	-0.289367	-1.649305	1.613212
H	0.728104	-1.299801	-2.031550
H	0.471029	-3.026790	-1.865721
H	2.113289	-2.384214	-1.899345
H	1.894365	-2.001414	1.846370
H	5.828604	-3.403330	0.689275
H	5.935341	-3.019521	2.408349
H	6.127111	-0.983885	0.121797
H	6.184837	-0.582444	1.844970
H	7.456364	-1.562880	1.120443

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	1.425728
O1	C17	1.339296
O2	C17	1.205728
C3	C4	1.528945
C3	H20	1.098055
C3	C8	1.537302
C3	C9	1.524732
C4	C5	1.524807
C4	H22	1.096920
C4	H21	1.094406
C5	C6	1.525572
C5	H23	1.093295
C5	H24	1.094789
C6	H25	1.095456
C6	C7	1.532182
C6	H26	1.095486
C7	H27	1.095837
C7	C10	1.525778
C7	C11	1.525746
C8	H28	1.096021
C8	H29	1.094676
C8	C12	1.491182
C9	H32	1.092477
C9	H30	1.089801
C9	H31	1.091118
C10	H33	1.091084
C10	H34	1.091435
C10	H35	1.091451
C11	H37	1.091548
C11	H38	1.091472
C11	H36	1.091115
C12	H39	1.086640
C12	C13	1.335171
C13	H40	1.086453
C13	C14	1.461273
C14	C15	1.496820
C14	C16	1.347376
C15	H43	1.082502
C15	H42	1.091718
C15	H41	1.091659
C16	H44	1.083772
C16	C17	1.470988
C18	H45	1.091556
C18	H46	1.089987
C18	C19	1.514999
C19	H47	1.088432
C19	H48	1.089876
C19	H49	1.090625

Total SCF energy

	Value	Units
Total Energy	-816.41301103	Eh
Nuclear Repulsion	1385.41400053	Eh
Electronic Energy	-2201.82701157	Eh
One Electron Energy	-3855.88207839	Eh
Two Electron Energy	1654.05506682	Eh
Potential Energy	-1628.88982065	Eh
Kinetic Energy	812.47680962	Eh
Virial Ratio	2.00484469
Dispersion correction	-0.019028908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.02152	22.48196	-0.53956
y	23.59695	-23.33546	0.26149
z	-4.76009	5.14145	0.38137
μ [Debye]			1.80618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41301103	Eh
Final Single Point Energy	-816.43203994
Nuclear Repulsion	1385.41400053	Eh
Dispersion correction	-0.019028908	Eh

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