DIPEA_MeCN_sp

Title:	DIPEA_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292198
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C8H19N
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

28
DIPEA_MeCN_sp
C	1.948892	-0.752441	-0.976560
C	1.368724	-0.053310	0.256906
C	1.727067	-0.821026	1.526500
N	-0.056830	0.247193	0.197655
C	-0.959074	-0.885313	0.007033
C	-2.219830	-0.699255	0.848475
C	-1.339005	-1.205751	-1.443775
C	-0.378701	1.440835	-0.562019
C	-0.075442	2.726684	0.196481
H	1.579020	-1.775568	-1.072646
H	1.705901	-0.218085	-1.896502
H	3.036746	-0.804601	-0.904972
H	1.871191	0.915254	0.334762
H	1.316832	-1.832670	1.526163
H	2.810008	-0.913816	1.620884
H	1.353603	-0.304124	2.411068
H	-0.442857	-1.765530	0.398670
H	-1.968288	-0.573126	1.901874
H	-2.783113	0.180217	0.528347
H	-2.882924	-1.561200	0.757411
H	-1.962736	-0.425559	-1.884657
H	-0.464740	-1.334611	-2.080063
H	-1.913696	-2.133037	-1.478868
H	0.126036	1.465888	-1.539899
H	-1.447006	1.434201	-0.785128
H	0.983382	2.829201	0.437771
H	-0.637483	2.760160	1.130538
H	-0.355644	3.595924	-0.400260

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	1.531933
C1	H10	1.092166
C1	H12	1.091454
C1	H11	1.091272
C2	C3	1.526325
C2	N4	1.458087
C2	H13	1.093915
C3	H14	1.091658
C3	H15	1.090999
C3	H16	1.090469
N4	C5	1.460463
N4	C8	1.451030
C5	C7	1.533581
C5	C6	1.527137
C5	H17	1.092997
C6	H19	1.092356
C6	H20	1.091300
C6	H18	1.090335
C7	H21	1.091841
C7	H23	1.091495
C7	H22	1.088947
C8	C9	1.523383
C8	H24	1.100744
C8	H25	1.091374
C9	H28	1.090959
C9	H26	1.090797
C9	H27	1.090630

Solvation input


CPCM Dielectric	-0.00417811Eh
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	-368.57010467	Eh
Nuclear Repulsion	520.00528264	Eh
Electronic Energy	-888.57538730	Eh
One Electron Energy	-1529.56354016	Eh
Two Electron Energy	640.98815285	Eh
Potential Energy	-736.80416818	Eh
Kinetic Energy	368.23406351	Eh
Virial Ratio	2.00091257
DLPNO-CCSD(T) CCSD Energy	-370.32383787	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-370.39259191
T1 diagnostic	0.008686201

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07140	0.19116	0.11977
y	-0.43121	0.30390	-0.12731
z	-0.93286	0.56069	-0.37217
μ [Debye]			1.04512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-368.57010467	Eh
Final Single Point Energy	-370.39259191
CPCM Dielectric	-0.00417811	Eh
Nuclear Repulsion	520.00528264	Eh
DLPNO-CCSD(T) CCSD Energy	-370.32383787	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-370.39259191

Report data

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