pelargonic-acid_CONF106_gas

Title:	pelargonic-acid_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379213
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_CONF106_gas
O	-2.390590	-2.637141	-0.827184
O	-2.724676	-1.657227	1.144938
C	0.297373	0.996485	-0.385719
C	1.668581	1.113373	0.268830
C	-0.838692	0.988513	0.629875
C	2.812556	1.091743	-0.737238
C	-2.237459	0.948435	0.020595
C	4.198260	1.255656	-0.119057
C	-2.533879	-0.282497	-0.826433
C	4.601629	0.113875	0.804937
C	-2.553202	-1.567288	-0.039613
H	0.156370	1.825091	-1.089104
H	0.274826	0.082870	-0.989040
H	1.716094	2.039684	0.852210
H	1.785362	0.298235	0.989554
H	-0.711965	0.148972	1.318242
H	-0.764475	1.888768	1.247262
H	2.779231	0.153781	-1.302635
H	2.654186	1.888760	-1.470578
H	-2.380141	1.831779	-0.608120
H	-2.978160	1.019088	0.819065
H	4.241927	2.202593	0.427694
H	4.934250	1.340610	-0.922823
H	-1.839231	-0.376739	-1.663160
H	-3.523551	-0.181868	-1.285625
H	5.623799	0.237671	1.163168
H	4.549276	-0.846766	0.288949
H	3.958119	0.049466	1.682640
H	-2.450416	-3.428193	-0.275439

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	1.338393
O1	H29	0.966315
O2	C11	1.200272
C3	H13	1.095079
C3	C4	1.523912
C3	C5	1.523856
C3	H12	1.096002
C4	C6	1.523588
C4	H14	1.095738
C4	H15	1.094318
C5	H16	1.093041
C5	H17	1.094136
C5	C7	1.526230
C6	C8	1.526169
C6	H19	1.094580
C6	H18	1.095699
C7	H20	1.093589
C7	H21	1.091414
C7	C9	1.523324
C8	H23	1.093132
C8	H22	1.094319
C8	C10	1.523199
C9	C11	1.506701
C9	H25	1.095643
C9	H24	1.091572
C10	H28	1.090237
C10	H26	1.090177
C10	H27	1.091703

Total SCF energy

	Value	Units
Total Energy	-504.34319398	Eh
Nuclear Repulsion	622.21370983	Eh
Electronic Energy	-1126.55690381	Eh
One Electron Energy	-1917.34729314	Eh
Two Electron Energy	790.79038933	Eh
Potential Energy	-1006.32799347	Eh
Kinetic Energy	501.98479949	Eh
Virial Ratio	2.00469814
Dispersion correction	-0.009908101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.68876	-16.57789	0.11087
y	9.74853	-9.69014	0.05839
z	-0.72500	0.12079	-0.60421
μ [Debye]			1.56846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34319398	Eh
Final Single Point Energy	-504.35310208
Nuclear Repulsion	622.21370983	Eh
Dispersion correction	-0.009908101	Eh

Report data

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