pelargonic-acid_CONF162_water

Title:	pelargonic-acid_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379046
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_CONF162_water
O	-2.535678	-2.774527	-0.401647
O	-4.252377	-1.507965	0.247709
C	0.698475	0.847823	-0.014840
C	1.677375	2.004330	0.151213
C	-0.679760	1.314035	-0.467779
C	3.043539	1.598083	0.694335
C	-1.656124	0.184859	-0.776265
C	3.852423	0.704220	-0.238601
C	-2.018156	-0.645359	0.462681
C	5.243870	0.408917	0.300515
C	-3.059913	-1.665693	0.117340
H	1.085391	0.127740	-0.742711
H	0.621172	0.310888	0.936008
H	1.808220	2.509313	-0.812036
H	1.235028	2.745813	0.824059
H	-1.112961	1.971832	0.292660
H	-0.568229	1.923569	-1.369468
H	3.623771	2.502635	0.902826
H	2.914888	1.093152	1.657868
H	-1.228453	-0.465768	-1.543567
H	-2.570718	0.609058	-1.197859
H	3.934815	1.187813	-1.217001
H	3.324478	-0.237792	-0.408687
H	-2.418713	0.009633	1.237225
H	-1.132090	-1.141106	0.861055
H	5.810503	-0.230363	-0.377609
H	5.194236	-0.097936	1.265954
H	5.815804	1.327789	0.442260
H	-3.241175	-3.387016	-0.662573

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	1.331797
O1	H29	0.970026
O2	C11	1.209894
C3	H12	1.094541
C3	C4	1.524246
C3	C5	1.523824
C3	H13	1.094709
C4	C6	1.525261
C4	H14	1.095435
C4	H15	1.094618
C5	H16	1.094818
C5	C7	1.524299
C5	H17	1.094081
C6	H18	1.094693
C6	C8	1.524354
C6	H19	1.095400
C7	H21	1.092780
C7	H20	1.093147
C7	C9	1.534704
C8	H22	1.094494
C8	C10	1.521175
C8	H23	1.093180
C9	H24	1.090586
C9	C11	1.498532
C9	H25	1.090679
C10	H27	1.091529
C10	H26	1.090690
C10	H28	1.091570

Solvation input


CPCM Dielectric	-0.02108555Eh
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	-504.35062836	Eh
Nuclear Repulsion	609.61375228	Eh
Electronic Energy	-1113.96438063	Eh
One Electron Energy	-1891.96821873	Eh
Two Electron Energy	778.00383810	Eh
Potential Energy	-1006.30662822	Eh
Kinetic Energy	501.95599986	Eh
Virial Ratio	2.00477059
Dispersion correction	-0.009582962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.57011	-20.53281	1.03730
y	10.09525	-10.23981	-0.14456
z	0.04090	-0.33357	-0.29268
μ [Debye]			2.76408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.35062836	Eh
Final Single Point Energy	-504.36021132
CPCM Dielectric	-0.02108555	Eh
Nuclear Repulsion	609.61375228	Eh
Dispersion correction	-0.009582962	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License