ametoctradin_CONF536_gas

Title:	ametoctradin_CONF536_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423577
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_CONF536_gas
N	0.076316	-2.730698	1.712089
N	-0.886564	-2.439975	-0.418852
N	1.364786	-1.208177	2.835433
N	0.140307	-3.648768	2.688115
N	-1.084762	-4.412565	0.945372
C	0.784335	3.123028	1.283987
C	0.166319	1.726842	1.263161
C	1.119625	3.707188	-0.087546
C	1.043519	0.671046	0.585035
C	-0.070751	3.800452	-1.034127
C	0.448342	-0.708967	0.622873
C	0.279500	4.443911	-2.370090
C	-0.347495	-1.237746	-0.423164
C	-0.896282	4.554334	-3.337169
C	0.646526	-1.506101	1.738496
C	-0.596373	-0.436454	-1.671604
C	-0.670614	-3.190729	0.653755
C	-1.458541	3.210923	-3.784832
C	0.503779	-0.651502	-2.709318
C	-0.572377	-4.626481	2.161684
H	1.696104	3.103582	1.890281
H	0.096632	3.799348	1.800331
H	-0.046995	1.419023	2.291836
H	-0.808254	1.749046	0.768206
H	1.542869	4.705850	0.056404
H	1.913993	3.121758	-0.561923
H	2.037509	0.664934	1.048510
H	1.233025	0.959318	-0.449535
H	-0.476895	2.800677	-1.210559
H	-0.875386	4.370118	-0.555227
H	1.084469	3.872984	-2.845948
H	0.687226	5.443010	-2.188455
H	-0.575082	5.116512	-4.217711
H	-1.691097	5.148913	-2.876427
H	-0.694213	0.626828	-1.444454
H	-1.550570	-0.761629	-2.085311
H	-2.241020	3.340150	-4.532943
H	-0.680280	2.586548	-4.229136
H	-1.896419	2.649935	-2.958288
H	0.299691	-0.075610	-3.612099
H	0.566260	-1.703080	-2.986064
H	1.482603	-0.348072	-2.335214
H	1.341637	-1.852690	3.607928
H	1.661442	-0.267200	3.007003
H	-0.724451	-5.547653	2.703709

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	C17	1.374629
N1	C15	1.351101
N1	N4	1.341482
N2	C17	1.326933
N2	C13	1.317562
N3	H43	1.006321
N3	H44	1.001438
N3	C15	1.344592
N4	C20	1.319459
N5	C17	1.322665
N5	C20	1.337054
C6	H22	1.094055
C6	C8	1.527994
C6	C7	1.526995
C6	H21	1.095122
C7	C9	1.531026
C7	H24	1.093282
C7	H23	1.094727
C8	H25	1.094159
C8	H26	1.094889
C8	C10	1.523715
C9	H28	1.090572
C9	H27	1.096751
C9	C11	1.503364
C10	H29	1.093449
C10	H30	1.096039
C10	C12	1.523651
C11	C15	1.385393
C11	C13	1.416742
C12	H31	1.095616
C12	H32	1.094272
C12	C14	1.526400
C13	C16	1.504198
C14	H33	1.092963
C14	C18	1.523578
C14	H34	1.094321
C16	H35	1.091668
C16	H36	1.089672
C16	C19	1.527557
C18	H39	1.090697
C18	H37	1.090249
C18	H38	1.092218
C19	H42	1.090926
C19	H41	1.089178
C19	H40	1.090100
C20	H45	1.079572

Total SCF energy

	Value	Units
Total Energy	-860.51118291	Eh
Nuclear Repulsion	1592.38008577	Eh
Electronic Energy	-2452.89126869	Eh
One Electron Energy	-4326.25756547	Eh
Two Electron Energy	1873.36629679	Eh
Potential Energy	-1717.10655703	Eh
Kinetic Energy	856.59537411	Eh
Virial Ratio	2.00457136
Dispersion correction	-0.021257198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95779	-1.86036	1.09742
y	42.26047	-40.09769	2.16278
z	-20.62402	21.33591	0.71188
μ [Debye]			6.42464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51118291	Eh
Final Single Point Energy	-860.53244011
Nuclear Repulsion	1592.38008577	Eh
Dispersion correction	-0.021257198	Eh

Report data

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