pelargonic-acid_CONF164_gas

Title:	pelargonic-acid_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379197
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_CONF164_gas
O	-4.050675	-2.603667	-0.188419
O	-4.202980	-0.475094	0.457805
C	0.710344	1.366497	0.010591
C	2.175131	1.466206	-0.406240
C	0.055739	0.024563	-0.295632
C	3.105378	0.519342	0.344059
C	-1.429844	0.008681	0.041290
C	4.572893	0.638383	-0.060419
C	-2.069426	-1.335991	-0.263036
C	5.203027	1.985512	0.268079
C	-3.541012	-1.387845	0.049020
H	0.622431	1.576672	1.081967
H	0.145988	2.156380	-0.494591
H	2.260002	1.278131	-1.482634
H	2.504382	2.497711	-0.256191
H	0.194967	-0.211054	-1.357044
H	0.559785	-0.773951	0.257476
H	3.010811	0.698380	1.421206
H	2.785665	-0.513670	0.182574
H	-1.942860	0.795330	-0.517227
H	-1.569641	0.252328	1.097482
H	4.669539	0.440177	-1.132336
H	5.139991	-0.150208	0.441032
H	-1.571144	-2.137863	0.290864
H	-1.937529	-1.596147	-1.318721
H	4.735318	2.803364	-0.280460
H	6.263947	1.996334	0.017408
H	5.114946	2.212132	1.332390
H	-4.993390	-2.581559	0.021453

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	0.966047
O1	C11	1.339536
O2	C11	1.199342
C3	H12	1.095330
C3	C4	1.526201
C3	C5	1.524161
C3	H13	1.094359
C4	H15	1.093126
C4	H14	1.095992
C4	C6	1.524749
C5	C7	1.523393
C5	H16	1.096127
C5	H17	1.094356
C6	H19	1.093347
C6	H18	1.096012
C6	C8	1.526884
C7	H21	1.092908
C7	H20	1.092677
C7	C9	1.519810
C8	H22	1.094364
C8	H23	1.093128
C8	C10	1.523068
C9	H25	1.095239
C9	H24	1.094572
C9	C11	1.505202
C10	H27	1.090185
C10	H28	1.091729
C10	H26	1.090197

Total SCF energy

	Value	Units
Total Energy	-504.34339551	Eh
Nuclear Repulsion	602.38533997	Eh
Electronic Energy	-1106.72873548	Eh
One Electron Energy	-1877.62378497	Eh
Two Electron Energy	770.89504949	Eh
Potential Energy	-1006.32767759	Eh
Kinetic Energy	501.98428207	Eh
Virial Ratio	2.00469958
Dispersion correction	-0.009388857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.30324	-23.90337	0.39987
y	8.26170	-8.73772	-0.47602
z	-0.63321	0.40966	-0.22354
μ [Debye]			1.67925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34339551	Eh
Final Single Point Energy	-504.35278437
Nuclear Repulsion	602.38533997	Eh
Dispersion correction	-0.009388857	Eh

Report data

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