quinaldic-acid_H2O_3_ACN_0_a_Ehigh

Title:	quinaldic-acid_H2O_3_ACN_0_a_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280341
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H14NO5
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

30
quinaldic-acid_H2O_3_ACN_0_a_Ehigh
C	3.104947	1.275267	0.284565
C	1.749861	1.444664	0.245280
C	0.931454	0.304028	0.093315
C	1.496661	-0.987048	-0.015619
C	2.909193	-1.117872	0.029287
C	3.691702	-0.010971	0.175669
H	1.302063	2.426210	0.329239
C	0.626653	-2.084561	-0.163959
H	3.346605	-2.105431	-0.054499
H	4.769590	-0.107122	0.209975
C	-0.735528	-1.902442	-0.200256
C	-1.240642	-0.607673	-0.088354
H	1.045336	-3.081079	-0.249365
H	-1.424997	-2.725844	-0.311829
N	-0.426811	0.428108	0.049979
H	-0.826929	1.397538	0.121140
H	3.746402	2.140254	0.400907
C	-2.720752	-0.286318	-0.109443
O	-3.120414	0.845529	0.014524
O	-3.451592	-1.362166	-0.270258
H	-4.418979	-1.114510	-0.265348
O	-1.216492	3.007916	0.119348
H	-0.784493	3.765231	0.547779
H	-2.166132	3.089244	0.228822
O	-5.963474	-0.591011	-0.169244
H	-6.056750	0.364606	-0.201374
H	-6.731003	-0.964819	-0.608284
O	0.467304	4.940343	1.177991
H	0.659762	5.719298	0.649591
H	0.502936	5.231545	2.092570

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	1.417938
C1	C2	1.366198
C1	H17	1.083145
C2	C3	1.412067
C2	H7	1.082130
C3	C4	1.413578
C3	N15	1.364609
C4	C5	1.419288
C4	C8	1.408351
C5	C6	1.363443
C5	H9	1.083338
C6	H10	1.082712
C8	C11	1.374781
C8	H13	1.084268
C11	C12	1.394306
C11	H14	1.079725
C12	C18	1.514741
C12	N15	1.324500
N15	H16	1.051167
C18	O20	1.310510
C18	O19	1.206721
O20	H21	0.998597
O22	H23	0.971443
O22	H24	0.959383
O25	H26	0.960696
O25	H27	0.959994
O28	H29	0.960738
O28	H30	0.960481

Total SCF energy

	Value	Units
Total Energy	-815.80251817	Eh
Nuclear Repulsion	1087.51084039	Eh
Electronic Energy	-1903.31335856	Eh
One Electron Energy	-3261.09184536	Eh
Two Electron Energy	1357.77848680	Eh
Potential Energy	-1630.73343034	Eh
Kinetic Energy	814.93091217	Eh
Virial Ratio	2.00106955
DLPNO-CCSD(T) CCSD Energy	-818.82850958	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-818.95961923
T1 diagnostic	0.011622326

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56223	0.59384	0.03160
y	8.53088	-7.70158	0.82930
z	1.53243	-1.31858	0.21386
μ [Debye]			2.17836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-815.80251817	Eh
Nuclear Repulsion	1087.51084039	Eh
DLPNO-CCSD(T) CCSD Energy	-818.82850958	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-818.95961923

Report data

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