pelargonic-acid_CONF71_gas

Title:	pelargonic-acid_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379148
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_CONF71_gas
O	-3.405653	-2.608732	0.819362
O	-4.055988	-1.173445	-0.756839
C	0.375549	1.147070	0.642871
C	1.755210	1.797782	0.600755
C	-0.133862	0.692850	-0.721026
C	2.872100	0.868444	0.140769
C	-1.584776	0.223726	-0.727860
C	4.252966	1.507193	0.220607
C	-1.816587	-1.016498	0.122518
C	5.361550	0.580262	-0.256368
C	-3.208532	-1.574910	-0.009171
H	0.405382	0.299995	1.336171
H	-0.339745	1.859044	1.067787
H	1.721724	2.676388	-0.052706
H	1.997506	2.176689	1.598480
H	-0.036985	1.523661	-1.426984
H	0.503127	-0.106965	-1.111641
H	2.858963	-0.043205	0.749192
H	2.690652	0.544172	-0.888626
H	-1.889711	0.015884	-1.754918
H	-2.234683	1.031504	-0.380902
H	4.450646	1.816071	1.251488
H	4.261850	2.425599	-0.374176
H	-1.626819	-0.818581	1.181016
H	-1.109545	-1.807501	-0.151693
H	5.207415	0.280810	-1.294294
H	5.401270	-0.330521	0.343441
H	6.339782	1.057273	-0.194335
H	-4.307492	-2.930170	0.690264

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	0.966076
O1	C11	1.339444
O2	C11	1.199318
C3	H12	1.095030
C3	H13	1.095037
C3	C5	1.525133
C3	C4	1.525996
C4	H15	1.094410
C4	H14	1.095482
C4	C6	1.524041
C5	H16	1.094536
C5	C7	1.524885
C5	H17	1.094550
C6	H18	1.096109
C6	H19	1.094408
C6	C8	1.523537
C7	H20	1.091344
C7	H21	1.093281
C7	C9	1.521524
C8	H23	1.094219
C8	H22	1.094166
C8	C10	1.521731
C9	H24	1.093435
C9	C11	1.505549
C9	H25	1.095804
C10	H28	1.090103
C10	H27	1.091272
C10	H26	1.091201

Total SCF energy

	Value	Units
Total Energy	-504.34359378	Eh
Nuclear Repulsion	607.55753950	Eh
Electronic Energy	-1111.90113328	Eh
One Electron Energy	-1887.92443268	Eh
Two Electron Energy	776.02329940	Eh
Potential Energy	-1006.33026237	Eh
Kinetic Energy	501.98666859	Eh
Virial Ratio	2.00469519
Dispersion correction	-0.009501378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.71541	-22.21745	0.49796
y	9.01701	-9.18210	-0.16509
z	0.36510	0.03743	0.40252
μ [Debye]			1.68075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34359378	Eh
Final Single Point Energy	-504.35309516
Nuclear Repulsion	607.5575395	Eh
Dispersion correction	-0.009501378	Eh

Report data

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