ametoctradin_CONF2043_gas

Title:	ametoctradin_CONF2043_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/243519
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF2043_gas
N	0.661134	-2.783911	1.655236
N	-0.428370	-2.633264	-0.426934
N	1.102847	-1.045329	3.079547
N	1.236864	-3.703114	2.444658
N	0.453217	-4.651251	0.545657
C	0.984781	3.067905	0.947077
C	1.056428	1.547077	0.758764
C	0.576359	3.853054	-0.297570
C	-0.211297	0.793451	1.179495
C	-0.829464	3.562797	-0.811525
C	-0.097393	-0.691516	0.977462
C	-1.264829	4.463352	-1.964246
C	-0.561273	-1.346632	-0.193782
C	-0.468607	4.266441	-3.249728
C	0.547840	-1.464109	1.927031
C	-1.258361	-0.543564	-1.262935
C	0.184313	-3.357040	0.502828
C	-0.979788	5.131099	-4.393238
C	-1.677551	-1.345751	-2.482586
C	1.076299	-4.793928	1.720245
H	1.964477	3.432252	1.264909
H	0.301765	3.307504	1.770091
H	1.280507	1.312860	-0.286699
H	1.897798	1.144249	1.328555
H	0.654129	4.922726	-0.076746
H	1.308958	3.656956	-1.086179
H	-1.075627	1.179476	0.639527
H	-0.430057	1.020947	2.230092
H	-0.903122	2.519579	-1.136124
H	-1.538870	3.673758	0.015227
H	-1.198787	5.511441	-1.652007
H	-2.323189	4.281084	-2.174996
H	-0.510339	3.211742	-3.540392
H	0.587471	4.489281	-3.076648
H	-0.602516	0.278250	-1.569547
H	-2.136237	-0.058617	-0.822867
H	-0.403117	4.972351	-5.304525
H	-2.023798	4.910653	-4.621866
H	-0.916914	6.191977	-4.145452
H	-2.365465	-2.145851	-2.217128
H	-0.821485	-1.806812	-2.971232
H	-2.172393	-0.693547	-3.202476
H	1.412272	-1.744130	3.734575
H	0.886800	-0.132451	3.432338
H	1.439198	-5.746629	2.075287

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	1.372545
N1	C15	1.352252
N1	N4	1.341487
N2	C17	1.328040
N2	C13	1.314323
N3	C15	1.345995
N3	H43	1.006543
N3	H44	1.002240
N4	C20	1.319254
N5	C20	1.337253
N5	C17	1.322545
C6	C7	1.534116
C6	C8	1.527224
C6	H22	1.096025
C6	H21	1.092506
C7	C9	1.533654
C7	H23	1.094560
C7	H24	1.093085
C8	C10	1.524709
C8	H25	1.094993
C8	H26	1.094102
C9	C11	1.502970
C9	H28	1.096980
C9	H27	1.089792
C10	C12	1.526207
C10	H29	1.095031
C10	H30	1.095029
C11	C13	1.419920
C11	C15	1.383802
C12	C14	1.524863
C12	H31	1.095603
C12	H32	1.094424
C13	C16	1.507958
C14	C18	1.522023
C14	H33	1.094814
C14	H34	1.093122
C16	C19	1.518806
C16	H35	1.095227
C16	H36	1.095217
C18	H38	1.091249
C18	H39	1.091244
C18	H37	1.090043
C19	H42	1.090174
C19	H41	1.088210
C19	H40	1.088050
C20	H45	1.079532

Total SCF energy

	Value	Units
Total Energy	-860.50914434	Eh
Nuclear Repulsion	1570.02327783	Eh
Electronic Energy	-2430.53242216	Eh
One Electron Energy	-4281.70443307	Eh
Two Electron Energy	1851.17201091	Eh
Potential Energy	-1717.10053692	Eh
Kinetic Energy	856.59139258	Eh
Virial Ratio	2.00457365
Dispersion correction	-0.019818026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.15631	7.23791	0.08160
y	44.79670	-42.61516	2.18154
z	-20.10598	21.19755	1.09156
μ [Debye]			6.20390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50914434	Eh
Nuclear Repulsion	1570.02327783	Eh
Dispersion correction	-0.019818026	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License