Me4N_ACN_3a_Ehigh

Title:	Me4N_ACN_3a_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216790
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H21N4
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

35
Me4N_ACN_3a_Ehigh
N	0.000100	0.014608	0.956013
C	-1.218612	0.720182	1.443907
H	-1.196626	1.740391	1.069353
H	-2.092398	0.189809	1.073984
H	-1.209700	0.718219	2.531649
C	0.000030	-1.390484	1.452960
H	-0.895464	-1.884143	1.084133
H	0.000058	-1.374592	2.540629
H	0.895449	-1.884251	1.084096
C	1.218849	0.720076	1.443972
H	2.092603	0.189688	1.073996
H	1.196900	1.740333	1.069546
H	1.209941	0.717988	2.531714
C	0.000126	0.008352	-0.537773
H	-0.894372	-0.509746	-0.874264
H	0.000098	1.039965	-0.880654
H	0.894664	-0.509698	-0.874233
C	0.000946	4.641852	-0.538185
C	0.000754	6.035981	-0.951217
H	0.888669	6.244150	-1.545486
H	-0.885477	6.242951	-1.548416
H	-0.001106	6.680209	-0.073783
C	3.989198	-2.328126	-0.543249
H	5.800259	-2.392510	-1.585650
C	5.177463	-3.045364	-0.976731
H	4.888808	-3.914544	-1.565027
H	5.746184	-3.374229	-0.108787
N	0.000759	3.542525	-0.212893
N	3.052221	-1.762972	-0.201166
C	-3.989163	-2.327926	-0.543091
C	-5.177452	-3.045160	-0.976512
H	-5.800190	-2.392358	-1.585548
H	-4.888826	-3.914441	-1.564671
H	-5.746223	-3.373866	-0.108540
N	-3.052167	-1.762772	-0.201057

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C14	1.493799
N1	C6	1.490382
N1	C10	1.490348
N1	C2	1.490347
C2	H5	1.087780
C2	H4	1.087033
C2	H3	1.087014
C6	H8	1.087785
C6	H7	1.087034
C6	H9	1.087033
C10	H13	1.087780
C10	H11	1.087033
C10	H12	1.087015
C14	H16	1.087103
C14	H17	1.087097
C14	H15	1.087096
C18	C19	1.454026
C18	N28	1.146444
C19	H22	1.088542
C19	H21	1.088526
C19	H20	1.088523
C23	C25	1.454067
C23	N29	1.146449
H24	C25	1.088520
C25	H27	1.088541
C25	H26	1.088526
C30	C31	1.454066
C30	N35	1.146450
C31	H34	1.088542
C31	H33	1.088524
C31	H32	1.088521

Total SCF energy

	Value	Units
Total Energy	-608.75716815	Eh
Nuclear Repulsion	788.05828892	Eh
Electronic Energy	-1396.81545708	Eh
One Electron Energy	-2374.84133666	Eh
Two Electron Energy	978.02587958	Eh
Potential Energy	-1216.85915575	Eh
Kinetic Energy	608.10198760	Eh
Virial Ratio	2.00107742
DLPNO-CCSD(T) CCSD Energy	-611.32838617	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-611.43523379
T1 diagnostic	0.010888920

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00112	0.00095	-0.00016
y	-0.04834	0.02043	-0.02791
z	1.85663	-2.12878	-0.27215
μ [Debye]			0.69538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-608.75716815	Eh
Final Single Point Energy	-611.43523379
Nuclear Repulsion	788.05828892	Eh
DLPNO-CCSD(T) CCSD Energy	-611.32838617	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-611.43523379

Report data

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