ametoctradin_CONF413_gas

Title:	ametoctradin_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423594
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_CONF413_gas
N	-0.830838	-2.499543	0.470524
N	1.443073	-2.880712	0.954345
N	-1.684715	-0.741350	-0.721956
N	-2.032905	-3.045289	0.709693
N	-0.390118	-4.261660	1.680666
C	1.229827	2.790697	-1.076974
C	0.913543	1.519861	-0.300456
C	1.145433	4.063258	-0.237029
C	1.054267	0.255263	-1.149505
C	-0.217956	4.336529	0.394569
C	0.725515	-1.000315	-0.391109
C	-1.354781	4.478300	-0.609935
C	1.704321	-1.796609	0.252402
C	-2.684863	4.838127	0.040319
C	-0.599828	-1.379478	-0.247724
C	3.165755	-1.462384	0.127300
C	0.169284	-3.236484	1.059474
C	-3.814733	4.992831	-0.966899
C	3.781494	-2.111723	-1.111017
C	-1.693487	-4.093509	1.435472
H	0.562637	2.868356	-1.941714
H	2.239039	2.713198	-1.493497
H	1.576856	1.441652	0.566883
H	-0.100076	1.566242	0.108353
H	1.898505	4.014454	0.555277
H	1.423743	4.916453	-0.863038
H	2.065872	0.198517	-1.553916
H	0.417119	0.341289	-2.038495
H	-0.465080	3.550519	1.114936
H	-0.147710	5.257163	0.981670
H	-1.478310	3.546834	-1.173648
H	-1.092322	5.241995	-1.350753
H	-2.570742	5.766401	0.607895
H	-2.948738	4.069802	0.773324
H	3.665386	-1.840715	1.018750
H	3.324645	-0.382585	0.106837
H	-3.594379	5.778949	-1.690926
H	-3.976489	4.069940	-1.526849
H	-4.755541	5.248718	-0.479500
H	3.316709	-1.755429	-2.031480
H	3.658731	-3.193427	-1.073809
H	4.848074	-1.895878	-1.172185
H	-2.575337	-1.204910	-0.651221
H	-1.580661	-0.013591	-1.402719
H	-2.447402	-4.771484	1.806222

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	N4	1.341643
N1	C15	1.350478
N1	C17	1.374841
N2	C13	1.317670
N2	C17	1.326712
N3	H44	1.001947
N3	H43	1.006528
N3	C15	1.345022
N4	C20	1.319365
N5	C20	1.336849
N5	C17	1.322799
C6	H22	1.094535
C6	H21	1.094965
C6	C8	1.527102
C6	C7	1.522511
C7	H24	1.093938
C7	H23	1.094704
C7	C9	1.529672
C8	H26	1.094205
C8	H25	1.094188
C8	C10	1.527227
C9	H27	1.090923
C9	H28	1.097115
C9	C11	1.503236
C10	H30	1.094161
C10	C12	1.523646
C10	H29	1.094445
C11	C13	1.416422
C11	C15	1.385950
C12	H32	1.095868
C12	C14	1.523622
C12	H31	1.095747
C13	C16	1.504376
C14	H34	1.094189
C14	H33	1.094010
C14	C18	1.521521
C16	H36	1.091618
C16	H35	1.089701
C16	C19	1.527810
C18	H39	1.090026
C18	H37	1.091216
C18	H38	1.091530
C19	H41	1.089284
C19	H42	1.089919
C19	H40	1.090973
C20	H45	1.079580

Total SCF energy

	Value	Units
Total Energy	-860.51262681	Eh
Nuclear Repulsion	1562.66744461	Eh
Electronic Energy	-2423.18007142	Eh
One Electron Energy	-4266.80362320	Eh
Two Electron Energy	1843.62355179	Eh
Potential Energy	-1717.11423924	Eh
Kinetic Energy	856.60161243	Eh
Virial Ratio	2.00456573
Dispersion correction	-0.019111958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62435	-1.94043	-0.31609
y	42.27950	-40.23675	2.04275
z	-11.74070	10.34302	-1.39768
μ [Debye]			6.34241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51262681	Eh
Final Single Point Energy	-860.53173877
Nuclear Repulsion	1562.66744461	Eh
Dispersion correction	-0.019111958	Eh

Report data

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