DLPNO-CCSDparT_B11biso-goldless

Title:	DLPNO-CCSDparT_B11biso-goldless
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114523
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C12H13N
Calculation type:	Single point
Method:	dlpno-ccsd(t) tightpno

JOB |

Atomic coordinates [Å]

26
DLPNO-CCSDparT_B11biso-goldless
C	-1.290722	-1.299450	-1.598816
C	-0.969083	-1.767540	-0.362257
C	-2.451126	-0.477238	-1.825770
H	-2.718265	-0.149294	-2.822976
C	0.223379	-2.579787	-0.079366
C	1.359750	-2.555243	-0.919051
C	0.275764	-3.421468	1.052600
C	2.474197	-3.345326	-0.653584
H	1.377717	-1.888565	-1.776135
C	1.396251	-4.210672	1.319974
H	-0.574274	-3.482525	1.725280
C	2.501997	-4.181507	0.469122
H	3.333541	-3.298225	-1.317820
H	1.400178	-4.852696	2.197288
H	3.375849	-4.792057	0.679024
N	-2.799843	-0.357897	0.535739
C	-3.648931	0.008290	1.653296
H	-3.032744	0.248235	2.527956
H	-4.247616	0.886533	1.399114
H	-4.327318	-0.815098	1.931252
C	-1.950864	-1.529072	0.776645
H	-2.589047	-2.423855	0.950860
C	-3.143004	-0.020991	-0.744810
H	-3.965223	0.682815	-0.837768
H	-0.655043	-1.533414	-2.448886
H	-1.412838	-1.359279	1.719217

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.360749
C1	C3	1.440166
C1	H25	1.086943
C2	C5	1.470285
C2	C21	1.522452
C3	C23	1.362105
C3	H4	1.083204
C5	C6	1.413157
C5	C7	1.411566
C6	C8	1.391652
C6	H9	1.085990
C7	C10	1.396361
C7	H11	1.085721
C8	H13	1.087152
C8	C12	1.400157
C10	H14	1.087148
C10	C12	1.395519
C12	H15	1.086484
N16	C23	1.367871
N16	C17	1.450509
N16	C21	1.466442
C17	H19	1.092860
C17	H18	1.096490
C17	H20	1.102468
C21	H22	1.112774
C21	H26	1.098519
C23	H24	1.086291

Solvation input


CPCM Dielectric	-0.01564990350305Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-516.60349853641321	Eh
Nuclear Repulsion	723.71600294242285	Eh
Electronic Energy	-1240.29518591982333	Eh
One Electron Energy	-2135.15525000023717	Eh
Two Electron Energy	894.86006408041385	Eh
Potential Energy	-1032.35137946469968	Eh
Kinetic Energy	515.74788092828635	Eh
Virial Ratio	2.00165898424359
dlpno-ccsd(t) CCSD Energy	-518.78699083	Eh
dlpno-ccsd(t) CCSD(T) Energy	-518.89599168
T1 diagnostic	0.011354431

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.910824781	4.191226129	-0.719598652
y	2.343067680	-2.014065778	0.329001902
z	3.650437453	-2.974100832	0.676336621
μ [Debye]			2.645785482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-516.60349854	Eh
Final Single Point Energy	-518.89599168	Eh
CPCM Dielectric	-0.0156499	Eh
Nuclear Repulsion	723.71600294	Eh
dlpno-ccsd(t) CCSD Energy	-518.78699083	Eh
dlpno-ccsd(t) CCSD(T) Energy	-518.89599168

Report data

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