Hydroprene_CONF184_gas

Title:	Hydroprene_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351093
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_CONF184_gas
O	4.041132	-1.267530	1.080440
O	3.544298	-2.773836	-0.495943
C	-3.878069	-0.438217	-0.423526
C	-3.075737	0.692992	-1.074818
C	-2.608423	1.798228	-0.134243
C	-1.813761	2.877028	-0.861827
C	-1.258965	3.980585	0.041003
C	-3.075012	-1.196144	0.645628
C	-5.202419	0.045720	0.158405
C	-0.302710	4.878067	-0.737284
C	-2.365728	4.814061	0.679820
C	-1.804224	-1.772434	0.121329
C	-0.585769	-1.462743	0.571607
C	0.672777	-2.008686	0.068795
C	0.597269	-3.011670	-1.039275
C	1.807373	-1.562889	0.642798
C	3.185820	-1.957982	0.316043
C	5.435557	-1.509875	0.904504
C	6.007393	-0.769526	-0.287378
H	-4.112873	-1.155011	-1.219939
H	-3.687323	1.135339	-1.868228
H	-2.201290	0.266374	-1.576105
H	-1.979097	1.375701	0.655848
H	-3.469860	2.245914	0.368260
H	-0.979597	2.399358	-1.387202
H	-2.437704	3.331598	-1.640842
H	-0.687807	3.499935	0.844815
H	-3.701758	-2.009588	1.028545
H	-2.870712	-0.544057	1.499202
H	-5.783736	0.594478	-0.584060
H	-5.812410	-0.791963	0.500180
H	-5.052752	0.706363	1.013985
H	0.128774	5.650177	-0.098385
H	-0.817470	5.381999	-1.558603
H	0.521581	4.306494	-1.166534
H	-2.978727	5.296938	-0.085159
H	-3.028708	4.216026	1.305188
H	-1.950686	5.601324	1.310976
H	-1.911648	-2.484277	-0.692554
H	-0.503207	-0.745139	1.383512
H	0.016450	-3.878838	-0.719407
H	1.572243	-3.353984	-1.361582
H	0.079356	-2.582136	-1.898894
H	1.721648	-0.828844	1.435526
H	5.628526	-2.580977	0.821373
H	5.894816	-1.156135	1.827341
H	5.598126	-1.139895	-1.225091
H	5.813404	0.300642	-0.218949
H	7.088526	-0.910121	-0.317227

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	1.338875
O1	C18	1.426221
O2	C17	1.205589
C3	C4	1.532172
C3	H20	1.096905
C3	C9	1.525366
C3	C8	1.537024
C4	H22	1.094509
C4	C5	1.524667
C4	H21	1.095083
C5	C6	1.524689
C5	H24	1.093163
C5	H23	1.094908
C6	H25	1.095453
C6	C7	1.529947
C6	H26	1.096724
C7	C11	1.525678
C7	H27	1.096977
C7	C10	1.525001
C8	C12	1.490604
C8	H28	1.095959
C8	H29	1.093410
C9	H32	1.091268
C9	H31	1.091152
C9	H30	1.091017
C10	H35	1.091058
C10	H34	1.092470
C10	H33	1.091111
C11	H38	1.091055
C11	H37	1.090080
C11	H36	1.092763
C12	H39	1.086585
C12	C13	1.335399
C13	C14	1.461099
C13	H40	1.086721
C14	C15	1.496495
C14	C16	1.347413
C15	H43	1.091640
C15	H41	1.091626
C15	H42	1.082421
C16	C17	1.470708
C16	H44	1.083784
C18	H46	1.089807
C18	H45	1.091516
C18	C19	1.515155
C19	H48	1.089759
C19	H49	1.090645
C19	H47	1.088108

Total SCF energy

	Value	Units
Total Energy	-816.41333138	Eh
Nuclear Repulsion	1420.57069475	Eh
Electronic Energy	-2236.98402612	Eh
One Electron Energy	-3926.16829617	Eh
Two Electron Energy	1689.18427005	Eh
Potential Energy	-1628.89385421	Eh
Kinetic Energy	812.48052284	Eh
Virial Ratio	2.00484050
Dispersion correction	-0.019778114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.77585	18.24591	-0.52993
y	20.88126	-20.49072	0.39054
z	-3.47516	3.70288	0.22772
μ [Debye]			1.77054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41333138	Eh
Final Single Point Energy	-816.43310949
Nuclear Repulsion	1420.57069475	Eh
Dispersion correction	-0.019778114	Eh

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