DIPEAH_MeCN_sp

Title:	DIPEAH_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292200
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C8H20N
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

29
DIPEAH_MeCN_sp
C	2.118808	0.701152	-1.133111
C	1.199053	-0.411645	-0.658123
C	1.869982	-1.344299	0.330038
N	-0.086343	0.174799	-0.102422
C	-1.165929	-0.849380	0.210518
C	-2.482240	-0.131376	0.467014
C	-1.324092	-1.859556	-0.912208
C	0.154023	1.104639	1.064575
C	-0.264258	2.525221	0.755987
H	2.543825	1.280847	-0.314084
H	2.947135	0.247688	-1.675668
H	1.611950	1.381606	-1.818839
H	0.886721	-0.974190	-1.536254
H	2.736100	-1.787214	-0.159742
H	1.226763	-2.162578	0.650292
H	2.228672	-0.821432	1.216268
H	-0.464345	0.741542	-0.866647
H	-0.835571	-1.349280	1.121929
H	-2.446741	0.558943	1.307658
H	-2.813875	0.412764	-0.419163
H	-3.239198	-0.878640	0.698766
H	-0.471281	-2.526885	-1.019943
H	-1.512080	-1.370010	-1.869579
H	-2.188754	-2.483059	-0.688699
H	1.210207	1.069353	1.314814
H	-0.381831	0.708370	1.923506
H	-0.070398	3.146674	1.628699
H	-1.326182	2.600451	0.522877
H	0.303412	2.936668	-0.078704

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	C2	1.519829
C1	H12	1.090938
C1	H10	1.089721
C1	H11	1.089093
C2	N4	1.518210
C2	C3	1.515405
C2	H13	1.088633
C3	H16	1.089703
C3	H14	1.089137
C3	H15	1.088978
N4	C5	1.520651
N4	C8	1.511377
N4	H17	1.023779
C5	C6	1.521182
C5	C7	1.518547
C5	H18	1.090737
C6	H20	1.091503
C6	H21	1.088622
C6	H19	1.088339
C7	H23	1.091583
C7	H24	1.089198
C7	H22	1.088219
C8	C9	1.512693
C8	H26	1.087167
C8	H25	1.085997
C9	H29	1.090067
C9	H28	1.089808
C9	H27	1.088766

Solvation input


CPCM Dielectric	-0.08468956Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-369.04733702	Eh
Nuclear Repulsion	534.80107328	Eh
Electronic Energy	-903.84841029	Eh
One Electron Energy	-1545.02122300	Eh
Two Electron Energy	641.17281270	Eh
Potential Energy	-737.64471715	Eh
Kinetic Energy	368.59738013	Eh
Virial Ratio	2.00122073
DLPNO-CCSD(T) CCSD Energy	-370.79789232	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-370.86507602
T1 diagnostic	0.008091327

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05252	-0.06320	-0.11572
y	0.68735	-0.49270	0.19464
z	-0.05921	-0.05245	-0.11166
μ [Debye]			0.64175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-369.04733702	Eh
CPCM Dielectric	-0.08468956	Eh
Nuclear Repulsion	534.80107328	Eh
DLPNO-CCSD(T) CCSD Energy	-370.79789232	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-370.86507602

Report data

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