ametoctradin_CONF2_gas

Title:	ametoctradin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/243542
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF2_gas
N	-0.833744	-1.297352	0.932970
N	0.107966	-1.798014	-1.165651
N	0.165404	-0.119844	2.620292
N	-1.973480	-1.487713	1.614795
N	-2.103795	-2.416292	-0.444629
C	1.878680	2.346256	-0.431678
C	2.260393	1.771663	0.935839
C	0.868336	3.488653	-0.343847
C	2.533216	0.260769	0.923725
C	-0.534983	3.047466	0.073871
C	1.329465	-0.543815	0.509323
C	-1.255914	2.185465	-0.956487
C	1.189169	-1.161382	-0.760222
C	-2.651355	1.765609	-0.509530
C	0.255971	-0.637445	1.381629
C	2.329745	-1.176560	-1.741340
C	-0.909374	-1.860967	-0.316649
C	-3.389524	0.950216	-1.561300
C	3.310342	-2.307308	-1.434404
C	-2.686282	-2.161279	0.731256
H	1.462185	1.562304	-1.068066
H	2.780007	2.691701	-0.944439
H	3.143871	2.288467	1.319878
H	1.464852	1.983958	1.654004
H	1.237122	4.241928	0.359879
H	0.806463	3.990530	-1.313974
H	2.878978	-0.055952	1.915293
H	3.373848	0.049228	0.263546
H	-0.497003	2.510771	1.028313
H	-1.138022	3.939957	0.267567
H	-0.673645	1.285708	-1.179797
H	-1.326349	2.735955	-1.901357
H	-3.234829	2.657650	-0.260156
H	-2.577614	1.186919	0.416596
H	2.854163	-0.219761	-1.759267
H	1.904386	-1.324486	-2.733224
H	-3.510602	1.517833	-2.485738
H	-2.855519	0.031335	-1.805763
H	-4.384231	0.664941	-1.218040
H	3.767687	-2.194764	-0.450472
H	4.112116	-2.334626	-2.172083
H	2.801662	-3.270455	-1.455180
H	-0.629235	-0.378809	3.181617
H	0.992964	0.193665	3.090820
H	-3.690271	-2.480711	0.966181

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	1.372927
N1	C15	1.350648
N1	N4	1.341686
N2	C17	1.326555
N2	C13	1.318587
N3	C15	1.345511
N3	H43	1.006777
N3	H44	1.002267
N4	C20	1.320007
N5	C20	1.336798
N5	C17	1.323407
C6	C7	1.531654
C6	C8	1.527606
C6	H22	1.092999
C6	H21	1.092263
C7	C9	1.535376
C7	H23	1.093209
C7	H24	1.092573
C8	C10	1.529195
C8	H25	1.094832
C8	H26	1.094009
C9	C11	1.506022
C9	H27	1.096846
C9	H28	1.089609
C10	C12	1.524606
C10	H29	1.095648
C10	H30	1.094401
C11	C13	1.418738
C11	C15	1.386389
C12	C14	1.524239
C12	H32	1.095801
C12	H31	1.094745
C13	C16	1.504572
C14	C18	1.521834
C14	H33	1.094699
C14	H34	1.094545
C16	C19	1.527865
C16	H35	1.091238
C16	H36	1.089333
C18	H37	1.091529
C18	H38	1.090535
C18	H39	1.090253
C19	H40	1.090850
C19	H41	1.089843
C19	H42	1.089421
C20	H45	1.079454

Total SCF energy

	Value	Units
Total Energy	-860.50911447	Eh
Nuclear Repulsion	1704.94092440	Eh
Electronic Energy	-2565.45003886	Eh
One Electron Energy	-4551.77744680	Eh
Two Electron Energy	1986.32740793	Eh
Potential Energy	-1717.10472345	Eh
Kinetic Energy	856.59560898	Eh
Virial Ratio	2.00456867
Dispersion correction	-0.025452749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.59989	-7.09527	1.50462
y	20.48178	-19.43172	1.05006
z	-6.00055	7.42982	1.42926
μ [Debye]			5.91169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50911447	Eh
Nuclear Repulsion	1704.9409244	Eh
Dispersion correction	-0.025452749	Eh

Report data

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