ametoctradin_CONF605_gas

Title:	ametoctradin_CONF605_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423567
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_CONF605_gas
N	-0.618314	-2.959457	0.922754
N	1.344157	-3.277009	-0.340950
N	-1.464876	-0.953869	1.629248
N	-1.607729	-3.678919	1.474034
N	-0.114804	-5.027233	0.437144
C	0.267903	2.644863	-0.783059
C	0.085450	1.133684	-0.823518
C	-0.425891	3.357001	-1.937413
C	0.796848	0.419450	0.327473
C	-0.172093	4.862069	-1.988719
C	0.602403	-1.070912	0.326206
C	-0.580019	5.639752	-0.739390
C	1.486893	-1.967122	-0.322071
C	-2.053489	5.513065	-0.370984
C	-0.504028	-1.614106	0.959609
C	2.720716	-1.455525	-1.014076
C	0.288844	-3.776010	0.289691
C	-2.434204	6.379263	0.821601
C	3.911114	-1.395858	-0.058314
C	-1.241053	-4.903190	1.146942
H	1.337710	2.882193	-0.798423
H	-0.107593	3.025703	0.172798
H	-0.982696	0.890322	-0.809181
H	0.459466	0.740180	-1.773419
H	-0.087113	2.916611	-2.880196
H	-1.501259	3.158430	-1.891930
H	0.460522	0.838859	1.282713
H	1.861259	0.658520	0.291976
H	0.891826	5.034777	-2.178188
H	-0.700308	5.276008	-2.853023
H	-0.344426	6.696618	-0.898060
H	0.033092	5.330313	0.113238
H	-2.295401	4.469495	-0.148733
H	-2.668027	5.785059	-1.234910
H	2.547531	-0.474840	-1.460850
H	2.948020	-2.141586	-1.829700
H	-2.245093	7.434883	0.620572
H	-3.489936	6.276818	1.073341
H	-1.856672	6.108100	1.707103
H	4.118688	-2.383435	0.351615
H	3.728187	-0.720687	0.778894
H	4.806102	-1.050092	-0.575447
H	-2.253740	-1.478585	1.968283
H	-1.554410	0.039433	1.539464
H	-1.835657	-5.752518	1.448005

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	1.350699
N1	N4	1.341819
N1	C17	1.374941
N2	C13	1.317776
N2	C17	1.326799
N3	H44	1.001362
N3	H43	1.006269
N3	C15	1.344455
N4	C20	1.319197
N5	C17	1.322964
N5	C20	1.337025
C6	H22	1.095308
C6	C7	1.522691
C6	H21	1.095924
C6	C8	1.523491
C7	C9	1.530032
C7	H24	1.094096
C7	H23	1.095612
C8	H26	1.094493
C8	C10	1.527179
C8	H25	1.094328
C9	H27	1.096131
C9	H28	1.091506
C9	C11	1.502993
C10	C12	1.527094
C10	H30	1.094248
C10	H29	1.094372
C11	C13	1.416255
C11	C15	1.385803
C12	C14	1.524102
C12	H31	1.094370
C12	H32	1.094821
C13	C16	1.504301
C14	H33	1.094055
C14	C18	1.522334
C14	H34	1.094535
C16	H36	1.089766
C16	H35	1.091487
C16	C19	1.527772
C18	H37	1.091105
C18	H38	1.090155
C18	H39	1.091415
C19	H41	1.090979
C19	H40	1.089237
C19	H42	1.089947
C20	H45	1.079607

Total SCF energy

	Value	Units
Total Energy	-860.51268554	Eh
Nuclear Repulsion	1539.19765401	Eh
Electronic Energy	-2399.71033956	Eh
One Electron Energy	-4219.84623980	Eh
Two Electron Energy	1820.13590025	Eh
Potential Energy	-1717.10904623	Eh
Kinetic Energy	856.59636069	Eh
Virial Ratio	2.00457196
Dispersion correction	-0.018771258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19300	-1.71239	-0.51939
y	50.44520	-47.97502	2.47017
z	-7.43826	7.68772	0.24946
μ [Debye]			6.44723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51268554	Eh
Final Single Point Energy	-860.5314568
Nuclear Repulsion	1539.19765401	Eh
Dispersion correction	-0.018771258	Eh

Report data

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