Hydroprene_CONF48_gas

Title:	Hydroprene_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350991
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_CONF48_gas
O	3.855518	-1.256617	1.162195
O	3.480915	-2.011654	-0.910284
C	-4.062054	-0.293267	-0.271481
C	-3.295387	0.999254	-0.573175
C	-2.800926	1.772363	0.644339
C	-2.222240	3.143602	0.300305
C	-1.033039	3.153765	-0.663419
C	-3.228935	-1.305188	0.530155
C	-5.392044	-0.034194	0.429041
C	-0.590452	4.589589	-0.926216
C	0.133940	2.316231	-0.151161
C	-1.932028	-1.643824	-0.123255
C	-0.735816	-1.467516	0.443465
C	0.557033	-1.753290	-0.172955
C	0.556500	-2.336682	-1.551247
C	1.654020	-1.454264	0.549875
C	3.059002	-1.618793	0.148439
C	5.265081	-1.319369	0.960239
C	5.794350	-0.101617	0.230948
H	-4.288171	-0.755690	-1.240125
H	-3.944020	1.650639	-1.169542
H	-2.444098	0.759613	-1.217202
H	-2.053604	1.183386	1.183374
H	-3.623787	1.923829	1.348799
H	-3.019977	3.764634	-0.122185
H	-1.918990	3.639553	1.229287
H	-1.358270	2.729864	-1.620209
H	-3.821532	-2.220071	0.644577
H	-3.051366	-0.930734	1.542295
H	-5.252422	0.375197	1.430828
H	-6.004009	0.672747	-0.132932
H	-5.967358	-0.955366	0.534677
H	-0.242036	5.067000	-0.007425
H	-1.407655	5.195367	-1.321587
H	0.227621	4.628602	-1.646959
H	0.469557	2.669091	0.827417
H	-0.123577	1.261150	-0.052559
H	0.987146	2.373794	-0.828676
H	-1.998169	-2.043978	-1.131376
H	-0.701422	-1.061824	1.451120
H	1.553475	-2.551482	-1.914306
H	0.079496	-1.646301	-2.249917
H	-0.026507	-3.259127	-1.567850
H	1.511972	-1.038525	1.540553
H	5.535105	-2.234409	0.430134
H	5.686425	-1.375692	1.963852
H	5.520338	0.817891	0.747900
H	6.883144	-0.147011	0.186865
H	5.422065	-0.052000	-0.790596

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	C17	1.339145
O1	C18	1.425339
O2	C17	1.205506
C3	C9	1.525360
C3	H20	1.096921
C3	C8	1.536454
C3	C4	1.532778
C4	H22	1.094025
C4	H21	1.095756
C4	C5	1.524641
C5	C6	1.527591
C5	H24	1.093758
C5	H23	1.093592
C6	H25	1.095702
C6	H26	1.095872
C6	C7	1.530708
C7	H27	1.095862
C7	C10	1.525299
C7	C11	1.525028
C8	H28	1.096027
C8	H29	1.093697
C8	C12	1.491170
C9	H31	1.090908
C9	H30	1.091179
C9	H32	1.091193
C10	H35	1.090979
C10	H33	1.092471
C10	H34	1.091378
C11	H37	1.090520
C11	H38	1.091009
C11	H36	1.093053
C12	C13	1.335357
C12	H39	1.086649
C13	H40	1.086802
C13	C14	1.460513
C14	C15	1.496675
C14	C16	1.347323
C15	H42	1.091924
C15	H43	1.091365
C15	H41	1.082548
C16	H44	1.083725
C16	C17	1.470440
C18	H46	1.089928
C18	H45	1.091431
C18	C19	1.514896
C19	H47	1.089870
C19	H48	1.090631
C19	H49	1.088398

Total SCF energy

	Value	Units
Total Energy	-816.41237481	Eh
Nuclear Repulsion	1466.93890812	Eh
Electronic Energy	-2283.35128293	Eh
One Electron Energy	-4018.96918602	Eh
Two Electron Energy	1735.61790308	Eh
Potential Energy	-1628.89344713	Eh
Kinetic Energy	812.48107232	Eh
Virial Ratio	2.00483864
Dispersion correction	-0.022146258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.24099	15.66247	-0.57851
y	17.45383	-17.24316	0.21068
z	-1.79645	2.11403	0.31758
μ [Debye]			1.76086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41237481	Eh
Final Single Point Energy	-816.43452107
Nuclear Repulsion	1466.93890812	Eh
Dispersion correction	-0.022146258	Eh

Report data

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