Me4N_ACN_2b_Ehigh

Title:	Me4N_ACN_2b_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216791
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C8H18N3
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

29
Me4N_ACN_2b_Ehigh
N	-2.421701	-0.517645	-0.000215
C	-2.623588	0.320470	-1.219178
H	-1.911200	1.141038	-1.191345
H	-2.460813	-0.297429	-2.098923
H	-3.642032	0.701742	-1.217251
C	-3.394872	-1.642946	0.002498
H	-3.237260	-2.250420	-0.885349
H	-3.238459	-2.245103	0.894172
H	-4.405154	-1.240979	0.000621
C	-2.625083	0.327583	1.213566
H	-2.462785	-0.284995	2.097109
H	-1.913091	1.148341	1.181475
H	-3.643708	0.708342	1.208470
C	-1.027930	-1.056835	0.002208
H	-0.886555	-1.667207	-0.886302
H	-0.324031	-0.230215	0.000461
H	-0.887759	-1.662380	0.894205
N	-0.104422	2.189852	-0.006022
C	1.005481	2.476974	-0.000752
C	2.413528	2.831787	0.006440
H	3.006777	1.919107	0.025937
H	2.654653	3.403766	-0.887712
H	2.638579	3.431572	0.886444
N	2.236307	-0.814562	0.004523
C	3.214242	-1.414330	0.000429
C	4.454969	-2.174239	-0.005127
H	5.035384	-1.927817	-0.892450
H	4.235149	-3.240340	-0.009026
H	5.038926	-1.935132	0.881881

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	1.494433
N1	C2	1.493006
N1	C10	1.492997
N1	C6	1.487740
C2	H5	1.087474
C2	H4	1.087311
C2	H3	1.087016
C6	H9	1.087314
C6	H8	1.087263
C6	H7	1.087262
C10	H13	1.087474
C10	H11	1.087309
C10	H12	1.087017
C14	H17	1.087194
C14	H15	1.087194
C14	H16	1.085715
N18	C19	1.146452
C19	C20	1.452081
C20	H21	1.088719
C20	H22	1.088489
C20	H23	1.088484
N24	C25	1.147212
C25	C26	1.454956
C26	H29	1.088559
C26	H27	1.088553
C26	H28	1.088535

Total SCF energy

	Value	Units
Total Energy	-476.75644862	Eh
Nuclear Repulsion	582.60538698	Eh
Electronic Energy	-1059.36183559	Eh
One Electron Energy	-1788.11734295	Eh
Two Electron Energy	728.75550735	Eh
Potential Energy	-953.00537898	Eh
Kinetic Energy	476.24893036	Eh
Virial Ratio	2.00106566
DLPNO-CCSD(T) CCSD Energy	-478.79764805	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-478.88079082
T1 diagnostic	0.010419862

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71255	6.10395	-0.60860
y	-4.61847	3.42429	-1.19418
z	0.00448	-0.00326	0.00123
μ [Debye]			3.40682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-476.75644862	Eh
Final Single Point Energy	-478.88079082
Nuclear Repulsion	582.60538698	Eh
DLPNO-CCSD(T) CCSD Energy	-478.79764805	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-478.88079082

Report data

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