Hydroprene_CONF155_gas

Title:	Hydroprene_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351100
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_CONF155_gas
O	4.047157	-1.241071	1.101208
O	3.511850	-2.687212	-0.518712
C	-3.972087	-0.472204	-0.234443
C	-3.253665	0.630611	-1.018511
C	-2.737720	1.803179	-0.192074
C	-2.063708	2.860142	-1.059355
C	-1.612681	4.116586	-0.312285
C	-3.074912	-1.124827	0.828221
C	-5.272170	0.014409	0.397962
C	-0.561971	3.812262	0.751073
C	-1.086515	5.156876	-1.295919
C	-1.819335	-1.696625	0.262850
C	-0.587364	-1.365167	0.657249
C	0.655525	-1.917082	0.122862
C	0.548106	-2.918114	-0.984516
C	1.805846	-1.483032	0.674081
C	3.173961	-1.893252	0.323154
C	5.436514	-1.493240	0.902681
C	6.010686	-0.683643	-0.242078
H	-4.233587	-1.252521	-0.959737
H	-3.937705	1.007499	-1.786431
H	-2.411207	0.190904	-1.561945
H	-2.029591	1.438760	0.556741
H	-3.559816	2.267150	0.362618
H	-1.199200	2.415797	-1.567218
H	-2.757140	3.156956	-1.854018
H	-2.490841	4.540517	0.190055
H	-3.645173	-1.928915	1.307533
H	-2.840277	-0.407413	1.619425
H	-5.819606	-0.810360	0.856965
H	-5.093485	0.756983	1.177337
H	-5.927291	0.469312	-0.346380
H	-0.237850	4.723403	1.256295
H	0.322919	3.352778	0.303822
H	-0.933762	3.133253	1.518742
H	-1.835649	5.414069	-2.046379
H	-0.798024	6.078366	-0.788059
H	-0.205925	4.783862	-1.824109
H	-1.951383	-2.431713	-0.526581
H	-0.479834	-0.628767	1.449118
H	-0.018361	-3.788951	-0.648735
H	1.513715	-3.255750	-1.338788
H	0.000887	-2.488629	-1.825786
H	1.742857	-0.752570	1.472303
H	5.612800	-2.559075	0.747305
H	5.906701	-1.207956	1.843721
H	7.089113	-0.838378	-0.292842
H	5.586539	-0.983768	-1.198551
H	5.834284	0.382451	-0.100140

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	1.339096
O1	C18	1.425944
O2	C17	1.205521
C3	C4	1.532023
C3	H20	1.096963
C3	C9	1.525432
C3	C8	1.536260
C4	H22	1.094714
C4	C5	1.524504
C4	H21	1.095288
C5	C6	1.524349
C5	H24	1.094895
C5	H23	1.093148
C6	C7	1.529768
C6	H26	1.095644
C6	H25	1.096696
C7	H27	1.096917
C7	C11	1.525316
C7	C10	1.525560
C8	C12	1.490997
C8	H28	1.096127
C8	H29	1.093499
C9	H31	1.091224
C9	H30	1.091153
C9	H32	1.090947
C10	H35	1.090228
C10	H33	1.091092
C10	H34	1.092790
C11	H36	1.091119
C11	H37	1.091005
C11	H38	1.092503
C12	H39	1.086735
C12	C13	1.335353
C13	C14	1.461148
C13	H40	1.086694
C14	C15	1.496626
C14	C16	1.347398
C15	H43	1.091623
C15	H41	1.091783
C15	H42	1.082547
C16	C17	1.470772
C16	H44	1.083836
C18	H46	1.089963
C18	H45	1.091431
C18	C19	1.515122
C19	H49	1.089872
C19	H48	1.088493
C19	H47	1.090653

Total SCF energy

	Value	Units
Total Energy	-816.41353620	Eh
Nuclear Repulsion	1425.17138320	Eh
Electronic Energy	-2241.58491940	Eh
One Electron Energy	-3935.38511907	Eh
Two Electron Energy	1693.80019966	Eh
Potential Energy	-1628.89086477	Eh
Kinetic Energy	812.47732857	Eh
Virial Ratio	2.00484470
Dispersion correction	-0.019917160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.62358	17.04809	-0.57548
y	19.61505	-19.21143	0.40362
z	-3.77406	4.03344	0.25938
μ [Debye]			1.90444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4135362	Eh
Final Single Point Energy	-816.43345336
Nuclear Repulsion	1425.1713832	Eh
Dispersion correction	-0.019917160	Eh

Report data

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