7_DMAP_sp

Title:	7_DMAP_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292112
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_sp
C	-2.025336	-2.361526	0.842006
N	-2.455465	-0.970915	0.859536
C	-1.962400	-0.241909	-0.273550
N	-2.494746	1.067740	-0.367566
C	-2.262031	1.965447	0.745875
C	-2.286005	1.709194	-1.647762
N	-0.451719	-0.241369	-0.194434
C	0.273363	-0.396611	-1.316883
C	1.630328	-0.292187	-1.327450
C	2.334744	-0.006807	-0.129255
N	3.660675	0.102150	-0.096724
C	4.341984	0.397977	1.151754
C	4.440257	-0.084788	-1.308135
C	1.536428	0.145615	1.034674
C	0.183336	0.023503	0.964695
C	-3.904534	-0.900657	0.987114
H	-0.940599	-2.452759	0.864204
H	-2.406511	-2.861772	1.730717
H	-2.394222	-2.906308	-0.037947
H	-2.177668	-0.752936	-1.224466
H	-2.455116	1.471096	1.696311
H	-1.243270	2.374960	0.768706
H	-2.948981	2.808491	0.668000
H	-2.931881	2.584056	-1.719181
H	-2.551602	1.032965	-2.460518
H	-1.252898	2.048360	-1.806204
H	-0.275178	-0.624441	-2.220272
H	2.138040	-0.438011	-2.268230
H	4.013794	1.350535	1.570508
H	4.176134	-0.385609	1.892745
H	5.408910	0.465475	0.968060
H	4.199539	0.669051	-2.059651
H	5.495043	0.003970	-1.070854
H	4.276290	-1.073493	-1.738585
H	1.970014	0.349968	2.001401
H	-0.437433	0.108593	1.844112
H	-4.429503	-1.330128	0.123382
H	-4.197661	-1.465310	1.870990
H	-4.246716	0.121750	1.115980

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	1.455719
C1	H19	1.098718
C1	H17	1.088793
C1	H18	1.088737
N2	C16	1.456370
N2	C3	1.434729
C3	N7	1.512751
C3	N4	1.416832
C3	H20	1.100786
N4	C5	1.449063
N4	C6	1.447045
C5	H22	1.098224
C5	H23	1.090270
C5	H21	1.088574
C6	H26	1.098839
C6	H25	1.090137
C6	H24	1.089789
N7	C15	1.347973
N7	C8	1.345264
C8	C9	1.361018
C8	H27	1.081164
C9	C10	1.418913
C9	H28	1.078936
C10	C14	1.419603
C10	N11	1.330798
N11	C12	1.452719
N11	C13	1.452656
C12	H30	1.091137
C12	H29	1.091068
C12	H31	1.084726
C13	H32	1.091327
C13	H34	1.090738
C13	H33	1.084783
C14	C15	1.360392
C14	H35	1.079036
C15	H36	1.079800
C16	H37	1.098213
C16	H38	1.089033
C16	H39	1.085823

Solvation input


CPCM Dielectric	-0.06558408Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-685.68340228	Eh
Nuclear Repulsion	1203.47665240	Eh
Electronic Energy	-1889.16005467	Eh
One Electron Energy	-3302.27507181	Eh
Two Electron Energy	1413.11501714	Eh
Potential Energy	-1370.62364587	Eh
Kinetic Energy	684.94024359	Eh
Virial Ratio	2.00108500
DLPNO-CCSD(T) CCSD Energy	-688.6603102	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.79092985
T1 diagnostic	0.011332928

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02251	4.87547	1.85296
y	1.03035	-1.19556	-0.16520
z	0.47883	-1.01702	-0.53819
μ [Debye]			4.92243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-685.68340228	Eh
Final Single Point Energy	-688.79092985
CPCM Dielectric	-0.06558408	Eh
Nuclear Repulsion	1203.4766524	Eh
DLPNO-CCSD(T) CCSD Energy	-688.6603102	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.79092985

Report data

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