6_TMU_gas_sp

Title:	6_TMU_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292140
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_gas_sp
C	-1.551681	-0.610256	2.641958
N	-1.745536	0.107710	1.384155
C	-2.885041	1.013715	1.487025
C	-0.609807	0.687683	0.797360
N	-0.791183	1.291540	-0.448827
C	-1.610410	0.619407	-1.436577
C	-0.756623	2.735221	-0.603279
F	0.023433	1.561737	1.630957
O	0.365416	-0.438221	0.720940
C	0.995426	-0.804861	-0.360511
N	0.831463	-2.068575	-0.730039
C	-0.302243	-2.859612	-0.265238
C	1.855602	-2.827294	-1.433828
N	1.812024	0.020061	-1.000915
C	2.447617	1.149055	-0.338204
C	2.034835	-0.047789	-2.436743
H	-1.359755	0.059426	3.485773
H	-2.462437	-1.166065	2.857966
H	-0.738774	-1.326740	2.579303
H	-3.758745	0.433670	1.777475
H	-2.737637	1.797276	2.237060
H	-3.119926	1.484353	0.536270
H	-1.182294	0.770036	-2.429346
H	-1.673971	-0.450497	-1.253445
H	-2.637828	0.996214	-1.465254
H	-1.726852	3.202146	-0.405158
H	-0.019913	3.200798	0.042514
H	-0.484865	2.965585	-1.633746
H	-1.111595	-2.233485	0.096605
H	0.004306	-3.532696	0.536016
H	-0.673002	-3.457618	-1.096527
H	2.823232	-2.338919	-1.364847
H	1.602503	-2.983997	-2.482177
H	1.944670	-3.803029	-0.957781
H	2.398201	1.058172	0.741240
H	1.990530	2.089069	-0.642976
H	3.497927	1.166141	-0.628210
H	1.906564	0.953930	-2.846624
H	3.040770	-0.388752	-2.681324
H	1.308928	-0.695845	-2.918751

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	1.461206
C1	H17	1.094227
C1	H18	1.088604
C1	H19	1.085400
N2	C3	1.459417
N2	C4	1.403773
C3	H21	1.094645
C3	H20	1.088197
C3	H22	1.086557
C4	O9	1.491496
C4	N5	1.396611
C4	F8	1.363762
N5	C7	1.452331
N5	C6	1.448636
C6	H25	1.094712
C6	H23	1.091587
C6	H24	1.087323
C7	H26	1.094813
C7	H28	1.090313
C7	H27	1.084690
O9	C10	1.304176
C10	N11	1.326804
C10	N14	1.325687
N11	C12	1.458447
N11	C13	1.455965
C12	H30	1.090423
C12	H31	1.089089
C12	H29	1.085364
C13	H33	1.089794
C13	H34	1.089318
C13	H32	1.086083
N14	C15	1.455263
N14	C16	1.454596
C15	H37	1.089746
C15	H36	1.088780
C15	H35	1.084390
C16	H39	1.089945
C16	H38	1.089907
C16	H40	1.085932

Total SCF energy

	Value	Units
Total Energy	-784.79785640	Eh
Nuclear Repulsion	1393.58853890	Eh
Electronic Energy	-2178.38639529	Eh
One Electron Energy	-3823.28148520	Eh
Two Electron Energy	1644.89508991	Eh
Potential Energy	-1568.78150426	Eh
Kinetic Energy	783.98364786	Eh
Virial Ratio	2.00103855
DLPNO-CCSD(T) CCSD Energy	-788.00107559	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-788.12836299
T1 diagnostic	0.010842053

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98966	3.71253	0.72286
y	-3.52173	2.55762	-0.96410
z	-8.93120	7.46007	-1.47113
μ [Debye]			4.83359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-784.7978564	Eh
Final Single Point Energy	-788.12836299
Nuclear Repulsion	1393.5885389	Eh
DLPNO-CCSD(T) CCSD Energy	-788.00107559	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-788.12836299

Report data

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