pelargonic-acid_CONF317_water

Title:	pelargonic-acid_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379019
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_CONF317_water
O	-3.001806	-2.493082	-0.930571
O	-3.598536	-1.609283	1.027846
C	0.389307	1.423691	0.599022
C	1.588192	2.360318	0.467297
C	-0.168753	0.955474	-0.740572
C	2.808122	1.766881	-0.232314
C	-1.513916	0.244175	-0.641318
C	3.403821	0.553619	0.470610
C	-1.433322	-1.083389	0.124503
C	4.690023	0.072561	-0.184170
C	-2.776115	-1.749602	0.151200
H	0.657340	0.562868	1.218166
H	-0.400415	1.949911	1.144925
H	1.273213	3.258573	-0.073164
H	1.884965	2.696331	1.465771
H	-0.291557	1.824347	-1.394570
H	0.547782	0.296737	-1.240653
H	2.558748	1.500994	-1.264597
H	3.575928	2.543852	-0.303515
H	-1.893911	0.056275	-1.648193
H	-2.237802	0.900826	-0.150531
H	2.678700	-0.264859	0.483751
H	3.598405	0.804000	1.518237
H	-1.118488	-0.910240	1.153226
H	-0.697620	-1.734906	-0.350901
H	5.101717	-0.797299	0.329198
H	5.454208	0.852040	-0.175571
H	4.522624	-0.209620	-1.225352
H	-3.898466	-2.861859	-0.899568

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	H29	0.970029
O1	C11	1.331889
O2	C11	1.210196
C3	H13	1.094796
C3	C5	1.524851
C3	C4	1.527071
C3	H12	1.093708
C4	H14	1.094610
C4	H15	1.094500
C4	C6	1.526385
C5	H17	1.094275
C5	H16	1.094411
C5	C7	1.524881
C6	H19	1.094660
C6	H18	1.094756
C6	C8	1.523471
C7	H20	1.092474
C7	H21	1.093651
C7	C9	1.534732
C8	H22	1.093563
C8	H23	1.094567
C8	C10	1.521338
C9	C11	1.499215
C9	H24	1.089666
C9	H25	1.091669
C10	H27	1.091623
C10	H26	1.090731
C10	H28	1.091654

Solvation input


CPCM Dielectric	-0.02114831Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-504.34958735	Eh
Nuclear Repulsion	620.44439065	Eh
Electronic Energy	-1124.79397800	Eh
One Electron Energy	-1913.63079656	Eh
Two Electron Energy	788.83681856	Eh
Potential Energy	-1006.29749927	Eh
Kinetic Energy	501.94791193	Eh
Virial Ratio	2.00478471
Dispersion correction	-0.010212345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92004	-19.29832	0.62172
y	9.81437	-9.85345	-0.03908
z	-1.35691	0.49274	-0.86417
μ [Debye]			2.70777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34958735	Eh
Final Single Point Energy	-504.35979969
CPCM Dielectric	-0.02114831	Eh
Nuclear Repulsion	620.44439065	Eh
Dispersion correction	-0.010212345	Eh

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