ametoctradin_CONF1015_gas

Title:	ametoctradin_CONF1015_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244324
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1015_gas
N	-0.143251	-2.637391	1.514057
N	0.959372	-2.880562	-0.552011
N	-0.035394	-0.812699	2.894878
N	-0.963147	-3.324692	2.322656
N	-0.493417	-4.513258	0.455521
C	0.148688	1.682856	-0.674612
C	0.700018	1.632999	0.744912
C	-0.969020	2.702795	-0.875934
C	1.732196	0.517403	0.966462
C	-0.537086	4.154453	-0.696454
C	1.187987	-0.873633	0.778917
C	-1.657026	5.168260	-0.919192
C	1.463951	-1.682264	-0.356357
C	-2.192251	5.220739	-2.346002
C	0.353815	-1.402552	1.748866
C	2.406653	-1.180655	-1.421533
C	0.146499	-3.358721	0.381828
C	-3.250605	6.298027	-2.535960
C	2.617045	-2.140873	-2.579286
C	-1.132904	-4.432731	1.627318
H	-0.232460	0.693694	-0.943895
H	0.963702	1.897683	-1.375027
H	1.172135	2.585650	0.998668
H	-0.135806	1.513215	1.441739
H	-1.378247	2.564351	-1.879666
H	-1.790117	2.480569	-0.185181
H	2.157963	0.618742	1.972282
H	2.577359	0.680173	0.297452
H	-0.138773	4.297548	0.311924
H	0.291096	4.372529	-1.380219
H	-1.291130	6.162937	-0.645605
H	-2.481958	4.954904	-0.230292
H	-2.614917	4.252530	-2.626046
H	-1.360863	5.397526	-3.035640
H	3.370894	-0.955980	-0.953373
H	2.040936	-0.220991	-1.798273
H	-2.854820	7.288554	-2.305482
H	-3.619308	6.321609	-3.561534
H	-4.108338	6.128777	-1.882816
H	1.684303	-2.352364	-3.098371
H	3.019783	-3.093353	-2.240969
H	3.316391	-1.708752	-3.295117
H	-0.527957	-1.376222	3.568232
H	0.452147	-0.002146	3.226233
H	-1.760405	-5.226292	2.004163

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	1.373395
N1	C15	1.351679
N1	N4	1.341061
N2	C17	1.327198
N2	C13	1.314838
N3	C15	1.346385
N3	H43	1.006768
N3	H44	1.002242
N4	C20	1.319114
N5	C20	1.337362
N5	C17	1.322074
C6	C8	1.526459
C6	C7	1.523647
C6	H22	1.095892
C6	H21	1.093722
C7	C9	1.535913
C7	H24	1.094768
C7	H23	1.093083
C8	C10	1.525153
C8	H26	1.095776
C8	H25	1.092754
C9	C11	1.505429
C9	H27	1.096914
C9	H28	1.090123
C10	C12	1.526985
C10	H30	1.095891
C10	H29	1.093598
C11	C13	1.420876
C11	C15	1.384341
C12	C14	1.524797
C12	H32	1.095727
C12	H31	1.094583
C13	C16	1.508277
C14	C18	1.522086
C14	H34	1.094559
C14	H33	1.092932
C16	C19	1.518774
C16	H35	1.095177
C16	H36	1.093909
C18	H39	1.091306
C18	H37	1.091288
C18	H38	1.090092
C19	H42	1.090058
C19	H40	1.088203
C19	H41	1.088060
C20	H45	1.079587

Total SCF energy

	Value	Units
Total Energy	-860.51114006	Eh
Nuclear Repulsion	1554.23885188	Eh
Electronic Energy	-2414.74999193	Eh
One Electron Energy	-4250.25475953	Eh
Two Electron Energy	1835.50476760	Eh
Potential Energy	-1717.10567161	Eh
Kinetic Energy	856.59453155	Eh
Virial Ratio	2.00457230
Dispersion correction	-0.018979882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00745	3.51907	0.51162
y	44.52978	-42.45331	2.07648
z	-16.59585	17.63348	1.03763
μ [Debye]			6.04188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51114006	Eh
Nuclear Repulsion	1554.23885188	Eh
Dispersion correction	-0.018979882	Eh

Report data

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