Hydroprene_CONF39_gas

Title:	Hydroprene_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351015
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_CONF39_gas
O	3.998823	-0.869013	1.149500
O	3.561793	-1.627004	-0.908994
C	-4.093026	-0.352262	0.151924
C	-3.526989	1.065286	-0.010453
C	-2.720732	1.298170	-1.284139
C	-2.294307	2.750665	-1.483121
C	-1.370662	3.331827	-0.409739
C	-3.105478	-1.313543	0.833366
C	-5.393134	-0.325898	0.950884
C	-0.075626	2.537795	-0.276843
C	-1.073581	4.796216	-0.715888
C	-1.818252	-1.513647	0.110189
C	-0.611588	-1.276567	0.632309
C	0.664606	-1.464762	-0.053100
C	0.625952	-1.970371	-1.461457
C	1.780878	-1.158750	0.637100
C	3.172107	-1.260023	0.171279
C	5.401317	-0.911156	0.896778
C	5.980525	-2.297813	1.089691
H	-4.320240	-0.750291	-0.845201
H	-2.925594	1.310621	0.871889
H	-4.358342	1.779019	-0.007044
H	-3.333282	1.001084	-2.141603
H	-1.844147	0.646787	-1.306873
H	-1.794962	2.840399	-2.454499
H	-3.191943	3.375707	-1.550884
H	-1.891681	3.295730	0.553815
H	-3.597795	-2.287987	0.935035
H	-2.909291	-0.961674	1.851368
H	-5.232287	0.092227	1.947192
H	-6.147667	0.286880	0.456571
H	-5.810317	-1.326311	1.076956
H	0.589071	2.989035	0.461411
H	0.464222	2.507364	-1.226593
H	-0.250218	1.506856	0.033490
H	-0.542351	4.897099	-1.665268
H	-1.989509	5.385298	-0.787140
H	-0.450375	5.247293	0.057729
H	-1.900559	-1.885492	-0.907255
H	-0.554940	-0.904582	1.651709
H	0.102539	-2.927240	-1.503056
H	1.612839	-2.099016	-1.887147
H	0.067535	-1.274718	-2.091902
H	1.667942	-0.797853	1.652807
H	5.832555	-0.215277	1.616365
H	5.619979	-0.538088	-0.105394
H	5.592877	-3.000722	0.354566
H	7.064273	-2.259345	0.974140
H	5.765798	-2.680882	2.087197

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	1.425705
O1	C17	1.339128
O2	C17	1.205620
C3	C8	1.537425
C3	H20	1.097411
C3	C9	1.526209
C3	C4	1.534994
C4	H21	1.095624
C4	H22	1.095707
C4	C5	1.525307
C5	H23	1.094862
C5	C6	1.526818
C5	H24	1.092345
C6	H25	1.095889
C6	H26	1.095910
C6	C7	1.530692
C7	C11	1.525260
C7	H27	1.095993
C7	C10	1.524882
C8	H29	1.094819
C8	H28	1.096473
C8	C12	1.489959
C9	H30	1.092396
C9	H32	1.091220
C9	H31	1.090487
C10	H34	1.092880
C10	H35	1.090699
C10	H33	1.091081
C11	H37	1.091338
C11	H38	1.091027
C11	H36	1.092568
C12	C13	1.335984
C12	H39	1.086386
C13	C14	1.460779
C13	H40	1.086627
C14	C15	1.496865
C14	C16	1.347621
C15	H43	1.092348
C15	H41	1.091462
C15	H42	1.082454
C16	C17	1.470634
C16	H44	1.083818
C18	H45	1.089963
C18	H46	1.091486
C18	C19	1.515096
C19	H49	1.089893
C19	H48	1.090569
C19	H47	1.088467

Total SCF energy

	Value	Units
Total Energy	-816.41135428	Eh
Nuclear Repulsion	1459.02372572	Eh
Electronic Energy	-2275.43508000	Eh
One Electron Energy	-4003.15466032	Eh
Two Electron Energy	1727.71958031	Eh
Potential Energy	-1628.88630299	Eh
Kinetic Energy	812.47494870	Eh
Virial Ratio	2.00484496
Dispersion correction	-0.021906825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.45909	16.87603	-0.58306
y	12.74815	-12.66916	0.07899
z	-1.70039	2.13300	0.43261
μ [Debye]			1.85629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41135428	Eh
Final Single Point Energy	-816.43326111
Nuclear Repulsion	1459.02372572	Eh
Dispersion correction	-0.021906825	Eh

Report data

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