pelargonic-acid_CONF73_water

Title:	pelargonic-acid_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378991
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_CONF73_water
O	-2.621796	-2.648192	-0.489834
O	-0.799059	-1.968932	0.595481
C	0.249852	2.267126	-0.484934
C	1.185318	2.097207	0.712243
C	-0.690357	1.092897	-0.739808
C	2.031164	0.827196	0.699066
C	-1.623268	0.782908	0.424894
C	2.959083	0.699337	-0.502242
C	-2.560523	-0.381959	0.148544
C	3.850102	-0.530826	-0.420434
C	-1.881531	-1.721204	0.114166
H	-0.342536	3.175533	-0.336075
H	0.839246	2.443517	-1.389070
H	1.849694	2.965935	0.757284
H	0.603786	2.122916	1.638246
H	-1.297817	1.315786	-1.622480
H	-0.105428	0.205990	-1.000807
H	2.633074	0.802526	1.613226
H	1.384143	-0.054747	0.749240
H	-2.233304	1.665394	0.634932
H	-1.056505	0.587176	1.337484
H	3.580082	1.597713	-0.577445
H	2.373481	0.657989	-1.425016
H	-3.106202	-0.229557	-0.785725
H	-3.325735	-0.446010	0.930085
H	3.256429	-1.445500	-0.367358
H	4.485682	-0.501671	0.466717
H	4.503615	-0.613903	-1.289981
H	-2.169993	-3.506043	-0.459299

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	1.331208
O1	H29	0.970034
O2	C11	1.210281
C3	C4	1.528791
C3	H13	1.093600
C3	C5	1.525702
C3	H12	1.094662
C4	H14	1.094583
C4	H15	1.093765
C4	C6	1.525961
C5	H17	1.094014
C5	C7	1.524122
C5	H16	1.094439
C6	H18	1.094803
C6	H19	1.094978
C6	C8	1.523326
C7	H21	1.091949
C7	H20	1.093180
C7	C9	1.520438
C8	C10	1.521154
C8	H23	1.093687
C8	H22	1.094703
C9	C11	1.501928
C9	H25	1.095654
C9	H24	1.092635
C10	H26	1.091739
C10	H27	1.091718
C10	H28	1.090914

Solvation input


CPCM Dielectric	-0.02032173Eh
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	-504.35082305	Eh
Nuclear Repulsion	646.57534501	Eh
Electronic Energy	-1150.92616806	Eh
One Electron Energy	-1966.56078749	Eh
Two Electron Energy	815.63461943	Eh
Potential Energy	-1006.29863169	Eh
Kinetic Energy	501.94780864	Eh
Virial Ratio	2.00478738
Dispersion correction	-0.011170793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.13921	-12.09299	-0.95378
y	10.15937	-10.00096	0.15840
z	-1.05193	0.64746	-0.40448
μ [Debye]			2.66391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35082305	Eh
Final Single Point Energy	-504.36199384
CPCM Dielectric	-0.02032173	Eh
Nuclear Repulsion	646.57534501	Eh
Dispersion correction	-0.011170793	Eh

Report data

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