quinaldic-acid_H2O_0_ACN_1_a_Ehigh

Title:	quinaldic-acid_H2O_0_ACN_1_a_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280349
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C12H11N2O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

27
quinaldic-acid_H2O_0_ACN_1_a_Ehigh
C	4.505524	-1.453562	0.000023
C	3.152772	-1.653040	0.000008
C	2.308289	-0.526899	-0.000004
C	2.832587	0.785948	-0.000002
C	4.242414	0.947981	0.000014
C	5.055645	-0.147424	0.000026
H	2.729232	-2.650380	0.000006
C	1.930797	1.869839	-0.000014
H	4.654571	1.949782	0.000017
H	6.131415	-0.026387	0.000039
C	0.568677	1.663783	-0.000028
C	0.101711	0.354783	-0.000029
H	2.326564	2.879397	-0.000013
H	-0.143257	2.476220	-0.000037
N	0.950874	-0.663115	-0.000018
H	0.510352	-1.583768	-0.000020
H	5.170915	-2.308139	0.000033
C	-1.351390	-0.083117	-0.000039
O	-1.602627	-1.262930	-0.000037
O	-2.173123	0.927972	-0.000048
H	-3.132938	0.628373	-0.000047
N	-4.759890	0.229304	-0.000008
C	-5.860371	-0.086139	-0.000011
C	-7.261765	-0.487611	0.000025
H	-7.328427	-1.575396	0.001399
H	-7.753544	-0.092871	0.888886
H	-7.752931	-0.095160	-0.890188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.417261
C1	C2	1.367381
C1	H17	1.083073
C2	C3	1.407603
C2	H7	1.083547
C3	C4	1.413667
C3	N15	1.364232
C4	C5	1.419108
C4	C8	1.409980
C5	C6	1.364279
C5	H9	1.083272
C6	H10	1.082558
C8	C11	1.377617
C8	H13	1.084361
C11	C12	1.389798
C11	H14	1.080233
C12	C18	1.517649
C12	N15	1.325592
N15	H16	1.020618
C18	O20	1.302899
C18	O19	1.206266
O20	H21	1.005487
N22	C23	1.144798
C23	C24	1.457767
C24	H27	1.089835
C24	H26	1.089835
C24	H25	1.089827

Total SCF energy

	Value	Units
Total Energy	-719.56870357	Eh
Nuclear Repulsion	952.22395118	Eh
Electronic Energy	-1671.79265475	Eh
One Electron Energy	-2852.95248552	Eh
Two Electron Energy	1181.15983077	Eh
Potential Energy	-1438.29817396	Eh
Kinetic Energy	718.72947038	Eh
Virial Ratio	2.00116766
DLPNO-CCSD(T) CCSD Energy	-722.31103367	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-722.44226992
T1 diagnostic	0.012923249

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59423	4.86122	0.26699
y	-0.49612	0.69045	0.19433
z	0.00016	-0.00014	0.00003
μ [Debye]			0.83935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.56870357	Eh
Nuclear Repulsion	952.22395118	Eh
DLPNO-CCSD(T) CCSD Energy	-722.31103367	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-722.44226992

Report data

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