quinaldic-acid_H2O_2_ACN_0_c_Ehigh

Title:	quinaldic-acid_H2O_2_ACN_0_c_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280342
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H12NO4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

27
quinaldic-acid_H2O_2_ACN_0_c_Ehigh
C	-3.706572	-1.370594	-0.112919
C	-2.361314	-1.614379	-0.086790
C	-1.481392	-0.517495	-0.024003
C	-1.963161	0.810979	0.011846
C	-3.366545	1.019304	-0.017104
C	-4.214299	-0.047950	-0.078033
H	-1.970229	-2.624539	-0.113044
C	-1.027277	1.863935	0.075611
H	-3.746270	2.033482	0.010230
H	-5.285272	0.108496	-0.099993
C	0.326830	1.613061	0.102668
C	0.751630	0.290225	0.065162
H	-1.390538	2.885246	0.104143
H	1.064880	2.400268	0.153012
N	-0.129306	-0.698293	0.005080
H	0.281744	-1.632180	-0.016923
H	-4.398798	-2.202195	-0.160955
C	2.190797	-0.190862	0.090047
O	2.402861	-1.381866	0.051594
O	3.046932	0.781425	0.154274
H	4.004342	0.410927	0.197716
O	5.362776	-0.216544	0.341190
H	5.380347	-1.166070	0.203173
H	6.196553	0.151326	-0.008339
O	7.741381	0.807684	-0.549593
H	8.457224	1.040663	0.045556
H	8.062279	0.975126	-1.437991

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	1.417177
C1	C2	1.367418
C1	H17	1.083072
C2	C3	1.407608
C2	H7	1.083540
C3	C4	1.413588
C3	N15	1.364430
C4	C5	1.419057
C4	C8	1.410199
C5	C6	1.364342
C5	H9	1.083280
C6	H10	1.082562
C8	C11	1.377416
C8	H13	1.084366
C11	C12	1.389877
C11	H14	1.080253
C12	C18	1.517651
C12	N15	1.325453
N15	H16	1.020584
C18	O20	1.297087
C18	O19	1.210347
O20	H21	1.027516
O22	H24	0.976055
O22	H23	0.959665
O25	H26	0.959642
O25	H27	0.959304

Total SCF energy

	Value	Units
Total Energy	-739.72403219	Eh
Nuclear Repulsion	925.72485853	Eh
Electronic Energy	-1665.44889072	Eh
One Electron Energy	-2833.18652098	Eh
Two Electron Energy	1167.73763026	Eh
Potential Energy	-1478.64039756	Eh
Kinetic Energy	738.91636536	Eh
Virial Ratio	2.00109304
DLPNO-CCSD(T) CCSD Energy	-742.47680051	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-742.60032043
T1 diagnostic	0.012226165

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.71232	-8.79460	-0.08228
y	1.43409	-0.88214	0.55195
z	-1.01176	0.50505	-0.50671
μ [Debye]			1.91594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-739.72403219	Eh
Final Single Point Energy	-742.60032043
Nuclear Repulsion	925.72485853	Eh
DLPNO-CCSD(T) CCSD Energy	-742.47680051	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-742.60032043

Report data

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