quinaldic-acid_H2O_0_ACN_1_b_Ehigh

Title:	quinaldic-acid_H2O_0_ACN_1_b_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280348
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_b_Ehigh
C	-2.186819	-2.630319	0.000026
C	-1.029280	-1.904813	0.000034
C	-1.117230	-0.496381	-0.000003
C	-2.373802	0.155329	-0.000046
C	-3.551334	-0.637815	-0.000052
C	-3.456294	-1.997495	-0.000017
H	-0.057609	-2.379315	0.000067
C	-2.397119	1.561439	-0.000079
H	-4.515223	-0.143471	-0.000085
H	-4.351867	-2.605854	-0.000022
C	-1.226437	2.286398	-0.000069
C	-0.017605	1.597725	-0.000027
H	-3.353017	2.073132	-0.000113
H	-1.219295	3.366200	-0.000093
N	0.011375	0.270895	0.000003
H	0.929479	-0.214519	0.000026
H	-2.136871	-3.712308	0.000054
C	1.335089	2.266641	-0.000009
O	2.356454	1.641470	0.000042
O	1.225364	3.592483	-0.000055
H	2.113442	3.976838	-0.000039
N	2.312538	-1.466448	-0.000022
C	3.372141	-1.903796	-0.000084
C	4.722895	-2.452763	-0.000163
H	4.869398	-3.064842	0.889598
H	4.869018	-3.065529	-0.889515
H	5.444810	-1.636199	-0.000632

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	1.418461
C1	C2	1.366110
C1	H17	1.083141
C2	C3	1.411175
C2	H7	1.081340
C3	C4	1.415521
C3	N15	1.364720
C4	C5	1.419739
C4	C8	1.406303
C5	C6	1.362998
C5	H9	1.083263
C6	H10	1.082660
C8	C11	1.376976
C8	H13	1.084237
C11	C12	1.391239
C11	H14	1.079826
C12	C18	1.509049
C12	N15	1.327146
N15	H16	1.038529
C18	O20	1.330375
C18	O19	1.197508
O20	H21	0.967683
N22	C23	1.146312
C23	C24	1.458047
C24	H27	1.089926
C24	H26	1.089854
C24	H25	1.089852

Total SCF energy

	Value	Units
Total Energy	-719.56664028	Eh
Nuclear Repulsion	992.70726746	Eh
Electronic Energy	-1712.27390774	Eh
One Electron Energy	-2933.73216387	Eh
Two Electron Energy	1221.45825613	Eh
Potential Energy	-1438.30138400	Eh
Kinetic Energy	718.73474371	Eh
Virial Ratio	2.00115745
DLPNO-CCSD(T) CCSD Energy	-722.3109279	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-722.44214288
T1 diagnostic	0.012635469

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.62905	-2.56857	0.06048
y	-7.33982	7.10601	-0.23381
z	-0.00037	0.00026	-0.00011
μ [Debye]			0.61385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.56664028	Eh
Nuclear Repulsion	992.70726746	Eh
DLPNO-CCSD(T) CCSD Energy	-722.3109279	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-722.44214288

Report data

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