7_DMAP_gas_sp

Title:	7_DMAP_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292168
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H23N4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
7_DMAP_gas_sp
C	-2.180380	2.530879	0.105772
N	-2.408343	1.198189	-0.404215
C	-1.955364	0.147032	0.417141
N	-2.540050	-1.118237	0.101240
C	-2.197660	-2.144667	1.075201
C	-3.986836	-1.054436	-0.076437
N	-0.440015	-0.024864	0.337880
C	0.124772	-0.725163	-0.663889
C	1.474020	-0.780876	-0.835047
C	2.342848	-0.085300	0.045734
N	3.666654	-0.108270	-0.099144
C	4.517355	0.639310	0.810994
C	4.274328	-0.883389	-1.167654
C	1.709619	0.630209	1.095140
C	0.352244	0.635256	1.199119
C	-2.184098	1.084147	-1.829955
H	-2.486748	2.600093	1.150049
H	-1.136583	2.866340	0.024889
H	-2.790543	3.239366	-0.452979
H	-2.123382	0.447191	1.465034
H	-2.642955	-3.088893	0.768756
H	-2.566730	-1.913476	2.083871
H	-1.122783	-2.308280	1.139048
H	-4.265331	-0.365641	-0.866991
H	-4.340470	-2.045095	-0.355682
H	-4.513306	-0.752396	0.837424
H	-0.558385	-1.260506	-1.307456
H	1.851077	-1.370271	-1.656232
H	4.264796	1.700474	0.812493
H	5.550469	0.551390	0.492082
H	4.451187	0.256553	1.830989
H	3.967591	-0.522908	-2.150809
H	5.353753	-0.795314	-1.106393
H	4.025850	-1.942436	-1.084660
H	2.274387	1.172898	1.836973
H	-0.143640	1.168924	1.998235
H	-2.847111	1.774388	-2.350652
H	-2.416847	0.081160	-2.183379
H	-1.156098	1.328859	-2.130548

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	N2	1.445032
C1	H18	1.099358
C1	H17	1.090489
C1	H19	1.089245
N2	C16	1.447766
N2	C3	1.408810
C3	N7	1.527126
C3	N4	1.429180
C3	H20	1.102908
N4	C6	1.459051
N4	C5	1.455812
C5	H22	1.098671
C5	H23	1.089131
C5	H21	1.088007
C6	H26	1.097060
C6	H25	1.088320
C6	H24	1.084884
N7	C8	1.346456
N7	C15	1.343564
C8	C9	1.361201
C8	H27	1.080497
C9	C10	1.419318
C9	H28	1.078843
C10	C14	1.419220
C10	N11	1.331908
N11	C13	1.453200
N11	C12	1.452900
C12	H31	1.091454
C12	H29	1.090806
C12	H30	1.084785
C13	H32	1.091159
C13	H34	1.090967
C13	H33	1.084743
C14	C15	1.361361
C14	H35	1.078791
C15	H36	1.081337
C16	H39	1.098646
C16	H37	1.089561
C16	H38	1.088606

Total SCF energy

	Value	Units
Total Energy	-685.61942681	Eh
Nuclear Repulsion	1202.27783567	Eh
Electronic Energy	-1887.89726249	Eh
One Electron Energy	-3300.23650284	Eh
Two Electron Energy	1412.33924036	Eh
Potential Energy	-1370.56907277	Eh
Kinetic Energy	684.94964596	Eh
Virial Ratio	2.00097785
DLPNO-CCSD(T) CCSD Energy	-688.59670535	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.72757754
T1 diagnostic	0.011397890

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.17282	4.69352	1.52070
y	0.77128	-0.67702	0.09426
z	-1.13173	1.38466	0.25293
μ [Debye]			3.92574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-685.61942681	Eh
Final Single Point Energy	-688.72757754
Nuclear Repulsion	1202.27783567	Eh
DLPNO-CCSD(T) CCSD Energy	-688.59670535	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.72757754

Report data

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