ametoctradin_CONF644_gas

Title:	ametoctradin_CONF644_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423562
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_CONF644_gas
N	0.008209	-2.663938	1.780860
N	0.133001	-2.847065	-0.564886
N	0.607602	-0.838989	3.027966
N	-0.371889	-3.387068	2.844182
N	-0.688531	-4.547622	0.927865
C	0.861946	3.028355	0.562561
C	0.302125	1.612121	0.556160
C	-0.199253	4.117526	0.695704
C	1.401815	0.546852	0.548929
C	-1.231872	4.170159	-0.427988
C	0.867664	-0.856511	0.595975
C	-0.638083	4.412284	-1.810441
C	0.639926	-1.634329	-0.569367
C	-1.696289	4.608737	-2.889445
C	0.519753	-1.413036	1.814030
C	0.999115	-1.063789	-1.918392
C	-0.181797	-3.366905	0.616009
C	-1.099763	4.870365	-4.264806
C	0.626341	-1.945169	-3.097288
C	-0.777676	-4.498903	2.261461
H	1.457182	3.190122	-0.341533
H	1.565415	3.128494	1.396065
H	-0.343871	1.466440	1.428229
H	-0.340584	1.458568	-0.315340
H	-0.720306	3.987902	1.649486
H	0.301999	5.088265	0.758688
H	2.084059	0.724848	1.389310
H	2.027625	0.681464	-0.334757
H	-1.824993	3.250275	-0.441798
H	-1.942226	4.971313	-0.202201
H	0.008241	3.575035	-2.094937
H	0.012364	5.293830	-1.776481
H	-2.347800	5.441686	-2.608730
H	-2.340507	3.725168	-2.930289
H	2.076231	-0.864806	-1.935133
H	0.526111	-0.082514	-2.026432
H	-1.874795	5.013794	-5.017829
H	-0.475320	5.765267	-4.261466
H	-0.475104	4.037197	-4.591263
H	1.121935	-2.912390	-3.046484
H	0.917641	-1.459408	-4.028681
H	-0.444870	-2.134302	-3.132062
H	0.448288	-1.417894	3.835735
H	1.136295	0.003943	3.145350
H	-1.158792	-5.319691	2.850193

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	1.340912
N1	C17	1.373733
N1	C15	1.351863
N2	C13	1.314428
N2	C17	1.328098
N3	C15	1.345692
N3	H43	1.006480
N3	H44	1.001913
N4	C20	1.319244
N5	C20	1.337460
N5	C17	1.322167
C6	H22	1.095274
C6	C7	1.522879
C6	H21	1.094468
C6	C8	1.526487
C7	C9	1.531068
C7	H24	1.093694
C7	H23	1.095006
C8	H25	1.094531
C8	C10	1.527009
C8	H26	1.094328
C9	H28	1.091173
C9	H27	1.096987
C9	C11	1.502318
C10	C12	1.523938
C10	H30	1.094272
C10	H29	1.094609
C11	C13	1.419467
C11	C15	1.383626
C12	H31	1.095289
C12	C14	1.524022
C12	H32	1.096065
C13	C16	1.508112
C14	H33	1.094108
C14	C18	1.521812
C14	H34	1.094248
C16	H36	1.094672
C16	H35	1.095469
C16	C19	1.518416
C18	H38	1.091233
C18	H39	1.091303
C18	H37	1.090087
C19	H41	1.090097
C19	H40	1.087985
C19	H42	1.088335
C20	H45	1.079605

Total SCF energy

	Value	Units
Total Energy	-860.51282052	Eh
Nuclear Repulsion	1554.93018996	Eh
Electronic Energy	-2415.44301048	Eh
One Electron Energy	-4251.52928806	Eh
Two Electron Energy	1836.08627758	Eh
Potential Energy	-1717.10841393	Eh
Kinetic Energy	856.59559341	Eh
Virial Ratio	2.00457302
Dispersion correction	-0.018652220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54928	1.37732	0.82804
y	43.81492	-41.64956	2.16535
z	-21.31376	22.09151	0.77775
μ [Debye]			6.21537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51282052	Eh
Final Single Point Energy	-860.53147274
Nuclear Repulsion	1554.93018996	Eh
Dispersion correction	-0.018652220	Eh

Report data

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