pelargonic-acid_CONF23_gas

Title:	pelargonic-acid_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379187
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_CONF23_gas
O	-1.758760	-2.244578	1.070358
O	-1.578144	-1.849289	-1.114188
C	0.099792	0.918441	0.032437
C	1.281199	1.790611	0.443580
C	-1.197485	1.710689	-0.080695
C	2.570164	1.015251	0.698997
C	-2.398297	0.926753	-0.605452
C	3.138836	0.314790	-0.529511
C	-2.783117	-0.276297	0.252729
C	4.455354	-0.392702	-0.241644
C	-1.969525	-1.513035	-0.030476
H	0.305766	0.424881	-0.920908
H	-0.011429	0.119233	0.773851
H	1.457934	2.550283	-0.325715
H	1.015680	2.340979	1.351830
H	-1.445570	2.134064	0.898987
H	-1.033531	2.567199	-0.741828
H	3.325282	1.702046	1.094388
H	2.396304	0.276410	1.489313
H	-2.215716	0.595417	-1.629832
H	-3.255078	1.602274	-0.652346
H	3.284017	1.048969	-1.328203
H	2.418406	-0.410770	-0.915637
H	-3.822731	-0.551697	0.045541
H	-2.743718	-0.031151	1.315883
H	5.215293	0.308549	0.107340
H	4.847701	-0.886946	-1.130592
H	4.334720	-1.154109	0.530865
H	-1.272269	-3.038939	0.812302

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	0.966579
O1	C11	1.338437
O2	C11	1.200282
C3	H12	1.093112
C3	C4	1.524940
C3	H13	1.095809
C3	C5	1.524265
C4	C6	1.525730
C4	H14	1.095514
C4	H15	1.094680
C5	C7	1.527048
C5	H16	1.095705
C5	H17	1.094343
C6	H18	1.094634
C6	H19	1.095770
C6	C8	1.524226
C7	H20	1.092004
C7	H21	1.092063
C7	C9	1.527053
C8	C10	1.522049
C8	H23	1.092955
C8	H22	1.094534
C9	H25	1.091762
C9	C11	1.507202
C9	H24	1.095249
C10	H28	1.091358
C10	H26	1.091352
C10	H27	1.090157

Total SCF energy

	Value	Units
Total Energy	-504.34230203	Eh
Nuclear Repulsion	638.29303824	Eh
Electronic Energy	-1142.63534027	Eh
One Electron Energy	-1949.53210856	Eh
Two Electron Energy	806.89676829	Eh
Potential Energy	-1006.32203288	Eh
Kinetic Energy	501.97973085	Eh
Virial Ratio	2.00470651
Dispersion correction	-0.010509286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.18325	-12.37416	-0.19091
y	9.13964	-8.95641	0.18324
z	0.79518	-0.26913	0.52604
μ [Debye]			1.49674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34230203	Eh
Final Single Point Energy	-504.35281132
Nuclear Repulsion	638.29303824	Eh
Dispersion correction	-0.010509286	Eh

Report data

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