6_DMAP_sp

Title:	6_DMAP_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292110
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H22FN4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
6_DMAP_sp
C	-1.891157	-2.322737	0.828523
N	-2.338168	-0.936063	0.742533
C	-1.788473	-0.188293	-0.308692
N	-2.314272	1.120823	-0.400687
C	-1.986373	1.863237	-1.607347
C	-2.165317	1.950867	0.784072
F	-1.987228	-0.803017	-1.529529
N	-0.279118	-0.190225	-0.160113
C	0.264293	-0.000298	1.063064
C	1.603498	0.129953	1.249998
C	2.494358	0.074810	0.146261
N	3.809994	0.185276	0.292504
C	4.686060	0.095375	-0.862957
C	4.389075	0.374337	1.611568
C	1.887080	-0.109649	-1.122691
C	0.537567	-0.233364	-1.235769
C	-3.789449	-0.859627	0.880619
H	-2.348257	-2.958547	0.063964
H	-0.810868	-2.415067	0.743487
H	-2.172680	-2.714400	1.804475
H	-2.573767	2.779918	-1.602876
H	-0.929459	2.154328	-1.665272
H	-2.251364	1.314179	-2.506147
H	-2.424545	1.408848	1.690225
H	-1.151915	2.356073	0.898154
H	-2.847318	2.796169	0.700372
H	-0.419432	0.018910	1.897920
H	1.954463	0.265257	2.261154
H	4.580998	-0.865484	-1.368721
H	4.484608	0.893045	-1.579608
H	5.716203	0.190362	-0.537048
H	4.015878	1.284321	2.083233
H	4.177708	-0.472620	2.266332
H	5.465637	0.465275	1.517334
H	2.468194	-0.161950	-2.030354
H	0.086002	-0.380639	-2.203205
H	-4.138452	0.166433	0.929235
H	-4.314690	-1.366161	0.064356
H	-4.062590	-1.351448	1.812443

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	1.459479
C1	H18	1.094415
C1	H20	1.088640
C1	H19	1.087557
N2	C17	1.459838
N2	C3	1.402283
C3	N8	1.516652
C3	N4	1.413758
C3	F7	1.381243
N4	C6	1.454240
N4	C5	1.454209
C5	H22	1.097796
C5	H21	1.088740
C5	H23	1.086060
C6	H25	1.097356
C6	H26	1.089342
C6	H24	1.087243
N8	C9	1.351862
N8	C16	1.351248
C9	C10	1.358448
C9	H27	1.079274
C10	C11	1.419474
C10	H28	1.078851
C11	C15	1.418820
C11	N12	1.328340
N12	C14	1.452931
N12	C13	1.452812
C13	H30	1.091077
C13	H29	1.090910
C13	H31	1.084635
C14	H33	1.091205
C14	H32	1.090786
C14	H34	1.084498
C15	C16	1.359881
C15	H35	1.079019
C16	H36	1.077745
C17	H38	1.094870
C17	H39	1.088481
C17	H37	1.084881

Solvation input


CPCM Dielectric	-0.06467907Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-784.58223664	Eh
Nuclear Repulsion	1363.80135929	Eh
Electronic Energy	-2148.38359593	Eh
One Electron Energy	-3760.24634984	Eh
Two Electron Energy	1611.86275391	Eh
Potential Energy	-1568.32274778	Eh
Kinetic Energy	783.74051114	Eh
Virial Ratio	2.00107398
DLPNO-CCSD(T) CCSD Energy	-787.80188175	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-787.94020842
T1 diagnostic	0.011491461

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.18443	-1.73267	2.45176
y	3.94113	-3.55330	0.38783
z	6.33518	-5.63199	0.70319
μ [Debye]			6.55764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-784.58223664	Eh
CPCM Dielectric	-0.06467907	Eh
Nuclear Repulsion	1363.80135929	Eh
DLPNO-CCSD(T) CCSD Energy	-787.80188175	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-787.94020842

Report data

Creative Commons License

This HTML file

Creative Commons License