pelargonic-acid_CONF78_gas

Title:	pelargonic-acid_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379143
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_CONF78_gas
O	-1.647170	-1.897605	-1.004485
O	-1.767208	-2.137421	1.206428
C	0.118120	0.871723	0.002587
C	1.285015	1.753387	0.434663
C	-1.181109	1.658716	-0.128642
C	2.584051	0.994330	0.685342
C	-2.368146	0.885662	-0.697251
C	3.183641	0.343295	-0.555413
C	-2.874654	-0.260940	0.179695
C	4.501302	-0.361665	-0.267124
C	-2.034998	-1.511119	0.217968
H	0.342923	0.388486	-0.952701
H	0.004428	0.068509	0.737165
H	1.454548	2.529812	-0.319612
H	1.004299	2.282719	1.350592
H	-1.454275	2.070464	0.849046
H	-1.002270	2.523726	-0.775033
H	3.320487	1.683058	1.111180
H	2.413863	0.229277	1.450701
H	-2.132789	0.516998	-1.698034
H	-3.198046	1.584653	-0.825264
H	3.336405	1.106536	-1.325090
H	2.478025	-0.375200	-0.980849
H	-3.862026	-0.568427	-0.181488
H	-3.014050	0.072478	1.208811
H	4.918148	-0.817746	-1.165351
H	4.372491	-1.152632	0.473682
H	5.245989	0.333468	0.124325
H	-1.137502	-2.713256	-0.912347

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	0.966197
O1	C11	1.339468
O2	C11	1.200424
C3	H12	1.093906
C3	C4	1.525013
C3	C5	1.524656
C3	H13	1.094387
C4	C6	1.525288
C4	H14	1.095677
C4	H15	1.094495
C5	C7	1.526429
C5	H16	1.095459
C5	H17	1.094553
C6	H18	1.094542
C6	H19	1.095465
C6	C8	1.524083
C7	H20	1.092187
C7	H21	1.092570
C7	C9	1.529798
C8	C10	1.521943
C8	H23	1.093218
C8	H22	1.094658
C9	H25	1.090724
C9	C11	1.506464
C9	H24	1.095402
C10	H27	1.091336
C10	H28	1.091330
C10	H26	1.090221

Total SCF energy

	Value	Units
Total Energy	-504.34120369	Eh
Nuclear Repulsion	637.72597657	Eh
Electronic Energy	-1142.06718026	Eh
One Electron Energy	-1948.30995634	Eh
Two Electron Energy	806.24277608	Eh
Potential Energy	-1006.32048057	Eh
Kinetic Energy	501.97927687	Eh
Virial Ratio	2.00470523
Dispersion correction	-0.010575766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53416	-12.62448	-0.09032
y	9.33343	-8.93764	0.39579
z	-1.69771	1.04764	-0.65008
μ [Debye]			1.94810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34120369	Eh
Final Single Point Energy	-504.35177946
Nuclear Repulsion	637.72597657	Eh
Dispersion correction	-0.010575766	Eh

Report data

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