Hydroprene_CONF214_gas

Title:	Hydroprene_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351076
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_CONF214_gas
O	4.328908	-2.162234	1.287299
O	3.884884	-2.494090	-0.875598
C	-3.479373	-0.182651	0.099586
C	-2.661710	1.099852	0.255047
C	-3.198011	2.292448	-0.528062
C	-2.301003	3.518304	-0.402361
C	-2.816508	4.770274	-1.114089
C	-2.742434	-1.383858	0.713584
C	-4.870854	-0.056138	0.710329
C	-1.931487	5.968839	-0.788204
C	-2.912571	4.575890	-2.624050
C	-1.460662	-1.695713	0.018851
C	-0.257973	-1.712852	0.598560
C	1.006400	-1.997523	-0.076212
C	0.961128	-2.257620	-1.549701
C	2.119754	-1.997367	0.682584
C	3.500054	-2.246907	0.239705
C	5.717161	-2.371586	1.040458
C	6.444854	-2.244076	2.358167
H	-3.597156	-0.381486	-0.973872
H	-1.632591	0.910295	-0.065411
H	-2.598733	1.354985	1.319978
H	-4.204785	2.553408	-0.187013
H	-3.298410	2.005483	-1.579454
H	-2.169112	3.747393	0.660779
H	-1.300295	3.278892	-0.781582
H	-3.823575	4.981226	-0.733815
H	-3.397827	-2.260194	0.652355
H	-2.564899	-1.203589	1.778586
H	-5.449603	0.742411	0.246776
H	-5.440986	-0.978951	0.592121
H	-4.809936	0.158921	1.779715
H	-1.877448	6.146083	0.287131
H	-2.306100	6.881129	-1.254854
H	-0.911791	5.811300	-1.147255
H	-3.608757	3.782551	-2.896371
H	-3.253537	5.487391	-3.117293
H	-1.937591	4.319627	-3.045962
H	-1.547121	-1.907969	-1.043402
H	-0.193568	-1.494956	1.661061
H	1.939941	-2.445759	-1.971910
H	0.519635	-1.403135	-2.066183
H	0.323749	-3.118873	-1.758854
H	2.013541	-1.792009	1.741497
H	6.083824	-1.636757	0.319181
H	5.875753	-3.359536	0.601163
H	7.512309	-2.399895	2.203144
H	6.312107	-1.254818	2.795416
H	6.100572	-2.985532	3.078672

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	1.425484
O1	C17	1.338515
O2	C17	1.205444
C3	C4	1.528906
C3	H20	1.098053
C3	C8	1.537196
C3	C9	1.524871
C4	C5	1.524193
C4	H22	1.096876
C4	H21	1.094400
C5	C6	1.524187
C5	H23	1.094536
C5	H24	1.094465
C6	C7	1.529618
C6	H25	1.095511
C6	H26	1.096605
C7	H27	1.096947
C7	C10	1.525130
C7	C11	1.525449
C8	H28	1.096017
C8	H29	1.094644
C8	C12	1.490922
C9	H32	1.092496
C9	H30	1.089730
C9	H31	1.091150
C10	H33	1.091183
C10	H34	1.091041
C10	H35	1.092482
C11	H38	1.092825
C11	H37	1.091046
C11	H36	1.090055
C12	C13	1.335222
C12	H39	1.086696
C13	H40	1.086524
C13	C14	1.461162
C14	C16	1.347341
C14	C15	1.496954
C15	H41	1.082466
C15	H43	1.091675
C15	H42	1.091702
C16	H44	1.083859
C16	C17	1.470932
C18	H46	1.092784
C18	C19	1.510680
C18	H45	1.093003
C19	H49	1.089686
C19	H47	1.089849
C19	H48	1.089697

Total SCF energy

	Value	Units
Total Energy	-816.41490839	Eh
Nuclear Repulsion	1374.25296246	Eh
Electronic Energy	-2190.66787085	Eh
One Electron Energy	-3833.51381134	Eh
Two Electron Energy	1642.84594049	Eh
Potential Energy	-1628.89378588	Eh
Kinetic Energy	812.47887749	Eh
Virial Ratio	2.00484447
Dispersion correction	-0.018388194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.82015	21.24054	-0.57961
y	22.20119	-21.97531	0.22588
z	-2.64211	3.13012	0.48801
μ [Debye]			2.00966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41490839	Eh
Final Single Point Energy	-816.43329658
Nuclear Repulsion	1374.25296246	Eh
Dispersion correction	-0.018388194	Eh

Report data

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