quinaldic-acid_H2O_1_ACN_1_b_Ehigh

Title:	quinaldic-acid_H2O_1_ACN_1_b_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280343
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C12H13N2O3
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

30
quinaldic-acid_H2O_1_ACN_1_b_Ehigh
C	4.551365	-1.417977	-0.207852
C	3.202270	-1.616375	-0.117398
C	2.359443	-0.489067	-0.021891
C	2.893857	0.820126	-0.020197
C	4.300654	0.980941	-0.115815
C	5.107671	-0.114233	-0.207195
H	2.770051	-2.607330	-0.117340
C	2.002994	1.906365	0.075513
H	4.713921	1.982336	-0.114924
H	6.181282	0.004908	-0.280297
C	0.646552	1.698826	0.164958
C	0.169747	0.390229	0.160677
H	2.400980	2.914972	0.077205
H	-0.059736	2.512347	0.237564
N	1.004112	-0.636051	0.071202
H	0.613568	-1.595578	0.071236
H	5.211511	-2.273529	-0.281758
C	-1.297428	0.028722	0.254173
O	-1.649960	-1.123607	0.262160
O	-2.061211	1.093040	0.319382
H	-3.017842	0.810403	0.361820
N	0.426835	-3.490604	0.028417
C	-0.000869	-4.554175	0.029404
C	-0.548899	-5.905816	0.031133
H	-1.077503	-6.083489	0.967487
H	-1.241579	-6.019143	-0.802586
H	0.259280	-6.629916	-0.070046
O	-4.516116	0.157273	0.339923
H	-5.306434	0.477326	0.780813
H	-4.491270	-0.796292	0.456658

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	1.417471
C1	C2	1.366602
C1	H17	1.083155
C2	C3	1.410781
C2	H7	1.081113
C3	C4	1.414068
C3	N15	1.366453
C4	C5	1.419184
C4	C8	1.408088
C5	C6	1.363464
C5	H9	1.083320
C6	H10	1.082672
C8	C11	1.375139
C8	H13	1.084290
C11	C12	1.392763
C11	H14	1.079783
C12	C18	1.513946
C12	N15	1.325678
N15	H16	1.035962
C18	O20	1.311636
C18	O19	1.205075
O20	H21	0.998413
N22	C23	1.146349
C23	C24	1.458517
C24	H25	1.089839
C24	H26	1.089833
C24	H27	1.089822
O28	H30	0.961005
O28	H29	0.959906

Total SCF energy

	Value	Units
Total Energy	-795.64629142	Eh
Nuclear Repulsion	1110.82907170	Eh
Electronic Energy	-1906.47536311	Eh
One Electron Energy	-3274.59476134	Eh
Two Electron Energy	1368.11939822	Eh
Potential Energy	-1590.38891454	Eh
Kinetic Energy	794.74262313	Eh
Virial Ratio	2.00113706
DLPNO-CCSD(T) CCSD Energy	-798.66148846	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-798.80059537
T1 diagnostic	0.012356171

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84977	2.62168	-0.22809
y	-7.18924	6.46215	-0.72709
z	0.28867	0.04447	0.33314
μ [Debye]			2.11393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-795.64629142	Eh
Final Single Point Energy	-798.80059537
Nuclear Repulsion	1110.8290717	Eh
DLPNO-CCSD(T) CCSD Energy	-798.66148846	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-798.80059537

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