6_TMU_sp

Title:	6_TMU_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292078
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H24FN4O
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

40
6_TMU_sp
C	-1.098691	1.809042	-1.510617
N	-1.155457	0.541429	-0.812313
C	-1.876140	-0.494092	-1.524401
C	-0.931105	0.441278	0.560826
N	-1.914632	-0.258093	1.278090
C	-3.229120	0.369778	1.213968
C	-1.599062	-0.683399	2.635692
F	-0.719114	1.706463	1.071222
O	0.324171	-0.263966	0.865891
C	1.230564	-0.409060	-0.079711
N	1.881103	0.647291	-0.548753
C	2.169579	1.811178	0.278664
C	2.356189	0.737697	-1.920692
N	1.492930	-1.642498	-0.461481
C	2.768714	-2.035794	-1.045718
C	0.582201	-2.754197	-0.219844
H	-0.344161	2.476409	-1.107570
H	-0.834195	1.616359	-2.550439
H	-2.060590	2.332768	-1.501942
H	-1.957838	-1.400526	-0.933746
H	-2.891162	-0.178124	-1.785670
H	-1.354267	-0.735975	-2.452114
H	-3.463184	0.709092	0.207604
H	-3.981988	-0.364780	1.495776
H	-3.319108	1.225171	1.891492
H	-1.413412	0.151073	3.320748
H	-2.456680	-1.236387	3.014998
H	-0.745992	-1.354968	2.659583
H	1.636110	2.690481	-0.079318
H	3.239452	2.010206	0.217082
H	1.917152	1.633071	1.317871
H	3.439759	0.643563	-1.987713
H	2.072772	1.716577	-2.306895
H	1.885763	-0.013983	-2.547484
H	2.694349	-2.164405	-2.124574
H	3.056556	-2.988091	-0.604490
H	3.543612	-1.311504	-0.815308
H	1.052986	-3.464815	0.458559
H	-0.354567	-2.428597	0.215469
H	0.377393	-3.255383	-1.165006

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	1.448342
C1	H19	1.095269
C1	H18	1.090098
C1	H17	1.084961
N2	C3	1.448709
N2	C4	1.394946
C3	H21	1.094699
C3	H22	1.091563
C3	H20	1.084975
C4	O9	1.471785
C4	N5	1.403892
C4	F8	1.380629
N5	C6	1.458154
N5	C7	1.457242
C6	H25	1.094913
C6	H24	1.088945
C6	H23	1.087515
C7	H26	1.095496
C7	H27	1.088659
C7	H28	1.085958
O9	C10	1.317863
C10	N11	1.326303
C10	N14	1.317556
N11	C12	1.456870
N11	C13	1.454681
C12	H30	1.089969
C12	H29	1.088997
C12	H31	1.084155
C13	H33	1.089809
C13	H32	1.089714
C13	H34	1.085906
N14	C16	1.457289
N14	C15	1.457271
C15	H35	1.089037
C15	H36	1.088304
C15	H37	1.085427
C16	H38	1.089425
C16	H40	1.089250
C16	H39	1.083073

Solvation input


CPCM Dielectric	-0.06643955Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
F	1.7640
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-784.86207966	Eh
Nuclear Repulsion	1397.15735840	Eh
Electronic Energy	-2182.01943806	Eh
One Electron Energy	-3830.18876162	Eh
Two Electron Energy	1648.16932355	Eh
Potential Energy	-1568.84743384	Eh
Kinetic Energy	783.98535418	Eh
Virial Ratio	2.00111829
DLPNO-CCSD(T) CCSD Energy	-788.06551014	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-788.19266986
T1 diagnostic	0.010857975

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42763	1.31579	1.74342
y	-5.05326	3.98931	-1.06395
z	-7.70279	6.24382	-1.45897
μ [Debye]			6.37991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-784.86207966	Eh
Final Single Point Energy	-788.19266986
CPCM Dielectric	-0.06643955	Eh
Nuclear Repulsion	1397.1573584	Eh
DLPNO-CCSD(T) CCSD Energy	-788.06551014	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-788.19266986

Report data

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