pelargonic-acid_CONF256_gas

Title:	pelargonic-acid_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379180
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
pelargonic-acid_CONF256_gas
O	-3.050273	-2.467248	-0.534409
O	-1.082373	-2.054066	0.422286
C	0.555202	2.006132	-0.399191
C	1.409077	1.680790	0.826170
C	-0.530323	0.980620	-0.718613
C	2.065285	0.300865	0.805002
C	-1.536091	0.775910	0.408740
C	2.957720	0.029584	-0.403931
C	-2.624956	-0.230413	0.066859
C	4.122688	1.000046	-0.542018
C	-2.137447	-1.654862	0.011519
H	0.092506	2.987397	-0.253537
H	1.199635	2.113538	-1.276691
H	2.175184	2.454519	0.929273
H	0.799500	1.761214	1.730695
H	-1.066062	1.307275	-1.615896
H	-0.067671	0.025206	-0.977135
H	2.661814	0.188330	1.715926
H	1.295922	-0.474351	0.858487
H	-2.011973	1.732730	0.642055
H	-1.029381	0.457523	1.321541
H	2.361367	0.043442	-1.320998
H	3.346444	-0.988855	-0.324826
H	-3.107905	0.018548	-0.881989
H	-3.423793	-0.197815	0.815446
H	4.769422	0.726448	-1.376141
H	4.737252	1.010635	0.360220
H	3.785115	2.022435	-0.718433
H	-2.699946	-3.367649	-0.517850

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	C11	1.338380
O1	H29	0.966295
O2	C11	1.200531
C3	C4	1.528548
C3	H13	1.094000
C3	C5	1.527112
C3	H12	1.094616
C4	H14	1.093712
C4	H15	1.093717
C4	C6	1.528152
C5	H17	1.092564
C5	C7	1.524598
C5	H16	1.094914
C6	H18	1.094666
C6	H19	1.093499
C6	C8	1.526942
C7	H21	1.091481
C7	H20	1.093803
C7	C9	1.521577
C8	C10	1.522503
C8	H23	1.092969
C8	H22	1.094002
C9	C11	1.506580
C9	H25	1.095256
C9	H24	1.093405
C10	H28	1.091035
C10	H27	1.091712
C10	H26	1.090359

Total SCF energy

	Value	Units
Total Energy	-504.34198644	Eh
Nuclear Repulsion	647.78411025	Eh
Electronic Energy	-1152.12609669	Eh
One Electron Energy	-1968.67183462	Eh
Two Electron Energy	816.54573793	Eh
Potential Energy	-1006.32079190	Eh
Kinetic Energy	501.97880546	Eh
Virial Ratio	2.00470773
Dispersion correction	-0.011489931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98431	-13.57778	-0.59347
y	11.20503	-11.10469	0.10034
z	-0.61886	0.42956	-0.18930
μ [Debye]			1.60378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34198644	Eh
Final Single Point Energy	-504.35347637
Nuclear Repulsion	647.78411025	Eh
Dispersion correction	-0.011489931	Eh

Report data

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