ametoctradin_CONF543_gas

Title:	ametoctradin_CONF543_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423575
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF543_gas
N	-0.686016	-2.363069	-0.101377
N	0.993354	-2.257635	1.545887
N	-0.704688	-1.229147	-2.088862
N	-1.860684	-2.970404	-0.327168
N	-1.017857	-3.573485	1.684536
C	1.303935	2.096965	-0.078836
C	1.249258	1.383882	-1.423389
C	0.642978	3.472475	-0.084153
C	1.875249	-0.016482	-1.403541
C	-0.867096	3.437471	-0.292471
C	1.154872	-0.996628	-0.515696
C	-1.506086	4.817839	-0.196287
C	1.630584	-1.420894	0.751204
C	-3.004480	4.834162	-0.484623
C	-0.062419	-1.507465	-0.939832
C	2.971559	-0.970058	1.262820
C	-0.170306	-2.729924	1.118658
C	-3.836997	4.045114	0.517088
C	4.098466	-1.847284	0.719237
C	-1.995890	-3.676821	0.778932
H	2.351071	2.206834	0.221249
H	0.831133	1.476012	0.688750
H	0.211330	1.314869	-1.759252
H	1.769864	1.988912	-2.172481
H	0.854032	3.964771	0.870051
H	1.105590	4.100667	-0.853396
H	2.921180	0.063232	-1.106663
H	1.914853	-0.406042	-2.428233
H	-1.104955	3.007004	-1.270628
H	-1.309822	2.764388	0.448347
H	-1.002545	5.490805	-0.897586
H	-1.323749	5.233308	0.800886
H	-3.182428	4.448038	-1.493207
H	-3.349249	5.871415	-0.496367
H	2.947929	-1.045765	2.349317
H	3.157333	0.077092	1.020251
H	-3.596865	2.981758	0.503005
H	-3.673083	4.404789	1.534622
H	-4.902254	4.137557	0.304798
H	5.061358	-1.534722	1.122909
H	4.163435	-1.801256	-0.368856
H	3.939279	-2.888340	0.997897
H	-1.514463	-1.780855	-2.319908
H	-0.217590	-0.769625	-2.834293
H	-2.864302	-4.300345	0.928729

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C15	1.350533
N1	N4	1.341522
N1	C17	1.374418
N2	C13	1.318226
N2	C17	1.326532
N3	C15	1.345452
N3	H44	1.002044
N3	H43	1.006727
N4	C20	1.319380
N5	C20	1.336916
N5	C17	1.322935
C6	H21	1.094813
C6	H22	1.094675
C6	C7	1.522925
C6	C8	1.526080
C7	H24	1.094637
C7	H23	1.093097
C7	C9	1.534040
C8	H26	1.095614
C8	H25	1.094260
C8	C10	1.524777
C9	H27	1.090166
C9	H28	1.096959
C9	C11	1.505954
C10	H29	1.094838
C10	C12	1.524131
C10	H30	1.094467
C11	C15	1.386594
C11	C13	1.418217
C12	H32	1.095543
C12	C14	1.525971
C12	H31	1.094649
C13	C16	1.504400
C14	H34	1.093114
C14	H33	1.094531
C14	C18	1.522861
C16	H35	1.089388
C16	C19	1.528047
C16	H36	1.090814
C18	H38	1.091609
C18	H39	1.090131
C18	H37	1.090224
C19	H41	1.091002
C19	H40	1.089866
C19	H42	1.089399
C20	H45	1.079519

Total SCF energy

	Value	Units
Total Energy	-860.51092845	Eh
Nuclear Repulsion	1585.69334014	Eh
Electronic Energy	-2446.20426859	Eh
One Electron Energy	-4313.08938377	Eh
Two Electron Energy	1866.88511518	Eh
Potential Energy	-1717.10959970	Eh
Kinetic Energy	856.59867125	Eh
Virial Ratio	2.00456720
Dispersion correction	-0.019672894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04285	-2.51897	0.52388
y	36.78868	-35.44183	1.34685
z	-5.86261	3.92425	-1.93835
μ [Debye]			6.14552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51092845	Eh
Final Single Point Energy	-860.53060134
Nuclear Repulsion	1585.69334014	Eh
Dispersion correction	-0.019672894	Eh

Report data

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