ametoctradin_CONF684_gas

Title:	ametoctradin_CONF684_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423558
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_CONF684_gas
N	0.264510	-2.951750	1.785190
N	0.807263	-2.993771	-0.506719
N	-0.578772	-1.162931	2.941380
N	0.296199	-3.755719	2.858378
N	1.094633	-4.823110	1.030269
C	0.030556	2.847512	0.848232
C	0.501999	1.398150	0.813298
C	-0.465183	3.386404	-0.488842
C	-0.595885	0.397710	0.437846
C	-0.846605	4.860799	-0.414330
C	-0.146922	-1.032505	0.537664
C	-1.491837	5.410386	-1.682269
C	0.373680	-1.754634	-0.567922
C	-0.588395	5.400620	-2.909912
C	-0.179936	-1.675070	1.762405
C	0.445183	-1.087234	-1.918142
C	0.747469	-3.598122	0.674135
C	-1.250187	6.034242	-4.125062
C	1.114882	-1.919499	-2.997685
C	0.801967	-4.855787	2.334741
H	0.854712	3.475064	1.200642
H	-0.764263	2.953476	1.595825
H	1.333359	1.295484	0.108949
H	0.910935	1.129315	1.791387
H	0.311357	3.234333	-1.245345
H	-1.335013	2.814031	-0.828009
H	-0.955515	0.600507	-0.571039
H	-1.473001	0.567921	1.075266
H	-1.538531	5.003158	0.421984
H	0.041743	5.453408	-0.169972
H	-1.818236	6.438099	-1.494000
H	-2.404203	4.843958	-1.900451
H	-0.296452	4.375599	-3.153475
H	0.340295	5.931862	-2.678402
H	0.964445	-0.129332	-1.813014
H	-0.571473	-0.827743	-2.233067
H	-1.523531	7.072762	-3.930845
H	-0.590429	6.024538	-4.992783
H	-2.162781	5.503034	-4.400538
H	0.587249	-2.855792	-3.166292
H	2.139154	-2.171637	-2.729356
H	1.134576	-1.363483	-3.935169
H	-0.679910	-1.793429	3.719372
H	-1.085624	-0.298876	2.964038
H	0.964928	-5.730055	2.946725

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	1.373131
N1	N4	1.341306
N1	C15	1.352022
N2	C17	1.327867
N2	C13	1.314230
N3	H43	1.006493
N3	C15	1.345860
N3	H44	1.002000
N4	C20	1.319146
N5	C17	1.322101
N5	C20	1.337299
C6	H21	1.094188
C6	C7	1.524509
C6	C8	1.524444
C6	H22	1.096294
C7	H23	1.094444
C7	H24	1.093691
C7	C9	1.532055
C8	H26	1.095102
C8	C10	1.524754
C8	H25	1.094731
C9	C11	1.502347
C9	H28	1.097547
C9	H27	1.090096
C10	C12	1.525136
C10	H29	1.094737
C10	H30	1.095472
C11	C13	1.419443
C11	C15	1.383463
C12	H32	1.095836
C12	H31	1.094612
C12	C14	1.524274
C13	C16	1.507856
C14	H33	1.093262
C14	C18	1.521852
C14	H34	1.094660
C16	H35	1.094651
C16	C19	1.518741
C16	H36	1.095492
C18	H38	1.090098
C18	H37	1.091312
C18	H39	1.091282
C19	H42	1.090146
C19	H41	1.088443
C19	H40	1.087874
C20	H45	1.079549

Total SCF energy

	Value	Units
Total Energy	-860.51261397	Eh
Nuclear Repulsion	1535.34045075	Eh
Electronic Energy	-2395.85306472	Eh
One Electron Energy	-4212.32227353	Eh
Two Electron Energy	1816.46920881	Eh
Potential Energy	-1717.11368064	Eh
Kinetic Energy	856.60106667	Eh
Virial Ratio	2.00456636
Dispersion correction	-0.018388693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.14368	6.16010	-0.98358
y	48.43211	-46.25255	2.17956
z	-21.71507	22.34266	0.62758
μ [Debye]			6.28384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51261397	Eh
Final Single Point Energy	-860.53100266
Nuclear Repulsion	1535.34045075	Eh
Dispersion correction	-0.018388693	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License