pelargonic-acid_CONF52_gas

Title:	pelargonic-acid_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379151
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_CONF52_gas
O	-2.686229	-2.383567	0.247386
O	-3.610212	-1.398662	-1.525138
C	0.737408	0.851454	0.286638
C	1.755123	1.028718	-0.834224
C	-0.639215	0.444565	-0.223493
C	3.123057	1.521177	-0.372031
C	-1.649995	0.249796	0.899664
C	3.864268	0.556652	0.546831
C	-3.062528	-0.060076	0.403253
C	5.259768	1.046734	0.905108
C	-3.159830	-1.319488	-0.415888
H	1.088694	0.099376	0.999627
H	0.653846	1.786930	0.851336
H	1.873798	0.080216	-1.369361
H	1.353906	1.736230	-1.566595
H	-1.009479	1.203089	-0.921261
H	-0.544996	-0.477983	-0.806064
H	3.743158	1.714658	-1.253069
H	3.011417	2.487742	0.131683
H	-1.700219	1.161342	1.501562
H	-1.310546	-0.539830	1.573840
H	3.932125	-0.422566	0.062237
H	3.292615	0.398868	1.465145
H	-3.440850	0.758845	-0.208716
H	-3.734633	-0.160008	1.260917
H	5.876121	1.173544	0.013445
H	5.774374	0.346917	1.563970
H	5.221212	2.010913	1.414941
H	-2.776338	-3.156955	-0.324674

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	0.966179
O1	C11	1.340334
O2	C11	1.199812
C3	C4	1.524302
C3	H12	1.094247
C3	H13	1.095893
C3	C5	1.523445
C4	H14	1.095496
C4	C6	1.525576
C4	H15	1.094493
C5	H16	1.095141
C5	C7	1.523513
C5	H17	1.095153
C6	H18	1.094618
C6	H19	1.095646
C6	C8	1.524470
C7	C9	1.528952
C7	H20	1.093490
C7	H21	1.092359
C8	C10	1.521829
C8	H23	1.093153
C8	H22	1.094671
C9	H24	1.090076
C9	H25	1.094212
C9	C11	1.505516
C10	H26	1.091345
C10	H28	1.091356
C10	H27	1.090258

Total SCF energy

	Value	Units
Total Energy	-504.34327091	Eh
Nuclear Repulsion	612.80951709	Eh
Electronic Energy	-1117.15278800	Eh
One Electron Energy	-1898.41666260	Eh
Two Electron Energy	781.26387460	Eh
Potential Energy	-1006.32629131	Eh
Kinetic Energy	501.98302039	Eh
Virial Ratio	2.00470185
Dispersion correction	-0.009667536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.37045	-19.97714	0.39331
y	9.33800	-9.32394	0.01406
z	4.27568	-3.62222	0.65345
μ [Debye]			1.93893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-504.34327091	Eh
Final Single Point Energy	-504.35293845
Nuclear Repulsion	612.80951709	Eh
Dispersion correction	-0.009667536	Eh

Report data

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