7_TMU_gas_sp

Title:	7_TMU_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292142
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H25N4O
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

40
7_TMU_gas_sp
C	-2.457912	-1.473823	1.257552
N	-2.016694	-0.860400	0.022853
C	-1.759630	-1.793708	-1.050126
C	-1.243154	0.286551	0.032699
N	-1.608260	1.407835	0.801303
C	-1.568826	1.398789	2.252098
C	-2.735609	2.131737	0.250382
O	0.192790	-0.076851	0.548056
C	1.238145	-0.113193	-0.203515
N	2.135542	-1.055837	0.072901
C	1.784278	-2.205320	0.895076
C	3.562920	-0.878315	-0.155529
N	1.427184	0.752279	-1.205592
C	2.158255	0.406173	-2.414406
C	0.947879	2.127555	-1.149133
H	-3.204018	-2.231423	1.022974
H	-1.650934	-1.961846	1.814709
H	-2.940491	-0.751422	1.907851
H	-0.929901	-2.483314	-0.848154
H	-2.646843	-2.398939	-1.232220
H	-1.539105	-1.259600	-1.975061
H	-1.104398	0.600241	-1.006166
H	-0.780591	0.750027	2.624995
H	-1.349873	2.408883	2.600921
H	-2.511637	1.095274	2.718145
H	-2.781254	3.121256	0.704195
H	-2.613830	2.270998	-0.825148
H	-3.697947	1.635933	0.417330
H	0.747766	-2.495125	0.753578
H	1.952517	-2.003864	1.953567
H	2.411086	-3.043678	0.597740
H	3.805208	0.161245	-0.354436
H	4.094281	-1.168685	0.750009
H	3.926139	-1.496496	-0.976402
H	3.145558	0.867654	-2.450246
H	2.262407	-0.670522	-2.515766
H	1.590049	0.764865	-3.272793
H	0.240599	2.323890	-1.956115
H	1.794674	2.804474	-1.269124
H	0.462738	2.344152	-0.201438

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	1.447564
C1	H17	1.095356
C1	H16	1.088880
C1	H18	1.085189
N2	C3	1.445140
N2	C4	1.383459
C3	H19	1.097634
C3	H21	1.090600
C3	H20	1.089316
C4	O8	1.568308
C4	N5	1.407598
C4	H22	1.094027
N5	C6	1.451359
N5	C7	1.448608
C6	H25	1.094630
C6	H24	1.090829
C6	H23	1.086857
C7	H28	1.095348
C7	H27	1.091324
C7	H26	1.089577
O8	C9	1.288001
C9	N13	1.337511
C9	N10	1.330528
N10	C12	1.456400
N10	C11	1.456252
C11	H30	1.090547
C11	H31	1.088182
C11	H29	1.085526
C12	H34	1.089912
C12	H33	1.089338
C12	H32	1.085796
N13	C15	1.457500
N13	C14	1.454471
C14	H35	1.090420
C14	H37	1.090113
C14	H36	1.086459
C15	H38	1.090877
C15	H39	1.090724
C15	H40	1.086463

Total SCF energy

	Value	Units
Total Energy	-685.89826514	Eh
Nuclear Repulsion	1206.89135015	Eh
Electronic Energy	-1892.78961529	Eh
One Electron Energy	-3312.93463290	Eh
Two Electron Energy	1420.14501761	Eh
Potential Energy	-1371.07273240	Eh
Kinetic Energy	685.17446726	Eh
Virial Ratio	2.00105637
DLPNO-CCSD(T) CCSD Energy	-688.85581631	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.97562103
T1 diagnostic	0.011021462

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23380	2.54640	1.31260
y	-0.76537	0.50571	-0.25966
z	-0.94772	0.25621	-0.69151
μ [Debye]			3.82837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-685.89826514	Eh
Nuclear Repulsion	1206.89135015	Eh
DLPNO-CCSD(T) CCSD Energy	-688.85581631	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-688.97562103

Report data

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