ametoctradin_CONF1156_gas

Title:	ametoctradin_CONF1156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423686
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_CONF1156_gas
N	-0.905922	-2.194391	0.645306
N	0.951023	-3.072716	-0.507293
N	-1.222649	-0.007960	1.234656
N	-2.075165	-2.602079	1.162681
N	-0.962441	-4.335691	0.225646
C	1.487103	2.880410	-1.224474
C	0.881790	1.482973	-1.128075
C	1.248521	3.781317	-0.012057
C	1.397048	0.655685	0.052596
C	-0.213215	3.934031	0.401020
C	0.814382	-0.729809	0.088759
C	-1.123220	4.480329	-0.692540
C	1.447007	-1.851738	-0.499311
C	-2.551234	4.755599	-0.229229
C	-0.429985	-0.930303	0.666949
C	2.803169	-1.718687	-1.136218
C	-0.228760	-3.245423	0.074154
C	-3.298039	3.515974	0.247972
C	3.921089	-1.923726	-0.114815
C	-2.041305	-3.889648	0.877365
H	1.096654	3.365657	-2.122815
H	2.566053	2.792625	-1.384905
H	-0.210076	1.545095	-1.082305
H	1.098104	0.938624	-2.051355
H	1.819949	3.409435	0.843363
H	1.661761	4.770587	-0.229368
H	1.191681	1.172019	0.997200
H	2.486513	0.605515	0.010009
H	-0.598630	2.968059	0.745094
H	-0.265546	4.593094	1.273492
H	-1.155309	3.782333	-1.535318
H	-0.689453	5.405342	-1.085462
H	-3.105484	5.209206	-1.054522
H	-2.537142	5.503299	0.569512
H	2.916161	-0.751882	-1.630289
H	2.877515	-2.482248	-1.910060
H	-4.343132	3.741568	0.459506
H	-3.279077	2.726351	-0.505768
H	-2.870125	3.107631	1.164638
H	3.832515	-2.903080	0.353656
H	3.891523	-1.172720	0.675955
H	4.898835	-1.865828	-0.592842
H	-2.074263	-0.306692	1.678685
H	-0.910078	0.935201	1.359810
H	-2.856410	-4.536646	1.164567

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	1.350890
N1	C17	1.374566
N1	N4	1.342019
N2	C13	1.317896
N2	C17	1.326573
N3	H43	1.005808
N3	H44	1.001457
N3	C15	1.342134
N4	C20	1.319237
N5	C20	1.337026
N5	C17	1.322846
C6	H22	1.094339
C6	H21	1.093129
C6	C7	1.525951
C6	C8	1.529219
C7	C9	1.530974
C7	H23	1.094589
C7	H24	1.093414
C8	C10	1.526639
C8	H26	1.093913
C8	H25	1.093878
C9	H27	1.095926
C9	H28	1.091451
C9	C11	1.503463
C10	H29	1.095460
C10	H30	1.094673
C10	C12	1.523950
C11	C13	1.415897
C11	C15	1.386705
C12	H31	1.094762
C12	H32	1.094619
C12	C14	1.526321
C13	C16	1.504170
C14	C18	1.523847
C14	H33	1.092731
C14	H34	1.094185
C16	H36	1.089672
C16	H35	1.091598
C16	C19	1.528087
C18	H37	1.089889
C18	H39	1.090931
C18	H38	1.091782
C19	H40	1.089240
C19	H41	1.090963
C19	H42	1.089885
C20	H45	1.079577

Total SCF energy

	Value	Units
Total Energy	-860.51036817	Eh
Nuclear Repulsion	1600.91549829	Eh
Electronic Energy	-2461.42586646	Eh
One Electron Energy	-4343.17194327	Eh
Two Electron Energy	1881.74607681	Eh
Potential Energy	-1717.10418159	Eh
Kinetic Energy	856.59381342	Eh
Virial Ratio	2.00457224
Dispersion correction	-0.021244319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43569	-5.24821	0.18747
y	39.31612	-36.69765	2.61847
z	-3.90575	4.26588	0.36013
μ [Debye]			6.73515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51036817	Eh
Final Single Point Energy	-860.53161249
Nuclear Repulsion	1600.91549829	Eh
Dispersion correction	-0.021244319	Eh

Report data

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