6_DMAP_gas_sp

Title:	6_DMAP_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292166
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_gas_sp
C	-2.047463	-2.004516	1.380233
N	-2.214829	-0.574831	1.192468
C	-1.835671	-0.046271	-0.055190
N	-2.299063	1.256101	-0.278244
C	-3.703018	1.498700	0.053146
C	-1.978031	1.838332	-1.577935
F	-2.243434	-0.929021	-1.027821
N	-0.309414	-0.037118	-0.226503
C	0.409039	0.951031	0.346362
C	1.768733	0.944075	0.369123
C	2.494393	-0.125292	-0.217507
N	3.824526	-0.171583	-0.205357
C	4.589401	0.874992	0.451240
C	4.525961	-1.266508	-0.854257
C	1.705788	-1.138454	-0.819578
C	0.346103	-1.066708	-0.800223
C	-1.843997	0.185109	2.371539
H	-2.514399	-2.276045	2.324946
H	-0.996309	-2.319514	1.436677
H	-2.547489	-2.575079	0.603603
H	-3.965927	1.084745	1.019921
H	-3.862863	2.574888	0.088575
H	-4.382085	1.077735	-0.694032
H	-0.926616	1.728751	-1.835179
H	-2.186661	2.905677	-1.535662
H	-2.573551	1.411418	-2.390072
H	-0.157365	1.768517	0.766000
H	2.266063	1.780282	0.835001
H	5.645636	0.633242	0.401850
H	4.321560	0.962073	1.505160
H	4.448407	1.842801	-0.032912
H	5.595560	-1.126041	-0.741255
H	4.308684	-1.302944	-1.922836
H	4.270195	-2.227933	-0.406286
H	2.152312	-1.990407	-1.307866
H	-0.250163	-1.838124	-1.259553
H	-0.802308	0.024051	2.679622
H	-2.478778	-0.124799	3.200470
H	-2.001582	1.250781	2.224734

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	1.451643
C1	H19	1.098788
C1	H18	1.088228
C1	H20	1.085690
N2	C17	1.450942
N2	C3	1.407049
C3	N8	1.535869
C3	N4	1.400235
C3	F7	1.375329
N4	C5	1.462793
N4	C6	1.459881
C5	H23	1.093901
C5	H22	1.088571
C5	H21	1.084036
C6	H26	1.093831
C6	H25	1.088365
C6	H24	1.087960
N8	C9	1.349366
N8	C16	1.348671
C9	C10	1.359902
C9	H27	1.079441
C10	C11	1.419247
C10	H28	1.078713
C11	C15	1.418057
C11	N12	1.330994
N12	C14	1.453253
N12	C13	1.453091
C13	H31	1.091300
C13	H30	1.090903
C13	H29	1.084673
C14	H34	1.091069
C14	H33	1.091054
C14	H32	1.084685
C15	C16	1.361714
C15	H35	1.078718
C16	H36	1.077775
C17	H37	1.098167
C17	H38	1.089090
C17	H39	1.087217

Total SCF energy

	Value	Units
Total Energy	-784.51883987	Eh
Nuclear Repulsion	1361.91147955	Eh
Electronic Energy	-2146.43031942	Eh
One Electron Energy	-3756.72999335	Eh
Two Electron Energy	1610.29967393	Eh
Potential Energy	-1568.25695439	Eh
Kinetic Energy	783.73811453	Eh
Virial Ratio	2.00099616
DLPNO-CCSD(T) CCSD Energy	-787.73855074	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-787.87703415
T1 diagnostic	0.011530120

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.22739	-3.18390	2.04349
y	3.92557	-3.71968	0.20589
z	5.60909	-5.36405	0.24504
μ [Debye]			5.25745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-784.51883987	Eh
Nuclear Repulsion	1361.91147955	Eh
DLPNO-CCSD(T) CCSD Energy	-787.73855074	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-787.87703415

Report data

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