ametoctradin_CONF1768_gas

Title:	ametoctradin_CONF1768_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423639
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_CONF1768_gas
N	-0.448993	-1.672873	1.242222
N	0.576002	-2.265880	-0.792196
N	0.338575	-0.179569	2.779422
N	-1.549809	-1.957406	1.954305
N	-1.507314	-3.147342	0.030657
C	1.295619	2.535750	0.654423
C	2.553831	1.732000	0.321591
C	0.086806	2.228458	-0.224926
C	2.663749	0.351376	0.985102
C	-1.175282	2.943837	0.239732
C	1.556536	-0.626339	0.696636
C	-2.413477	2.642010	-0.599113
C	1.529573	-1.414808	-0.485572
C	-2.333475	3.128954	-2.041652
C	0.512202	-0.786502	1.591614
C	2.661499	-1.300093	-1.474417
C	-0.422515	-2.392411	0.073763
C	-3.618406	2.875888	-2.816109
C	2.527499	-2.190831	-2.696938
C	-2.134577	-2.844319	1.172245
H	1.522797	3.601430	0.557936
H	1.032241	2.401426	1.710320
H	2.633387	1.630392	-0.764267
H	3.436453	2.300758	0.626192
H	0.330002	2.515975	-1.251984
H	-0.104866	1.153846	-0.257883
H	2.759807	0.494034	2.066534
H	3.618441	-0.091074	0.691303
H	-1.376114	2.654903	1.276486
H	-1.000054	4.025294	0.257930
H	-3.284070	3.101948	-0.120339
H	-2.602744	1.562697	-0.589670
H	-1.503699	2.639249	-2.557894
H	-2.104953	4.199609	-2.049501
H	3.600714	-1.525360	-0.957624
H	2.753733	-0.256397	-1.788739
H	-3.850131	1.810601	-2.859108
H	-4.468537	3.376755	-2.350102
H	-3.545717	3.237644	-3.841897
H	2.491903	-3.243512	-2.423390
H	3.379309	-2.038196	-3.360130
H	1.618057	-1.972881	-3.253320
H	-0.526946	-0.337444	3.267961
H	0.885584	0.621614	3.025723
H	-3.074276	-3.292545	1.457577

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	1.372491
N1	N4	1.341573
N1	C15	1.353375
N2	C13	1.314397
N2	C17	1.327754
N3	H44	1.000888
N3	C15	1.345140
N3	H43	1.006341
N4	C20	1.319161
N5	C17	1.322334
N5	C20	1.337350
C6	C7	1.529669
C6	H21	1.093889
C6	H22	1.096508
C6	C8	1.526077
C7	H24	1.093293
C7	H23	1.093499
C7	C9	1.535725
C8	H25	1.093919
C8	H26	1.092069
C8	C10	1.523332
C9	H28	1.092482
C9	H27	1.095022
C9	C11	1.505012
C10	C12	1.525742
C10	H30	1.095712
C10	H29	1.094840
C11	C13	1.421276
C11	C15	1.384656
C12	H31	1.094851
C12	C14	1.524609
C12	H32	1.095823
C13	C16	1.507392
C14	H33	1.093090
C14	H34	1.094800
C14	C18	1.521471
C16	H35	1.095420
C16	C19	1.518528
C16	H36	1.093895
C18	H39	1.090134
C18	H38	1.091216
C18	H37	1.091046
C19	H41	1.090276
C19	H42	1.088186
C19	H40	1.088225
C20	H45	1.079516

Total SCF energy

	Value	Units
Total Energy	-860.50818943	Eh
Nuclear Repulsion	1635.30955675	Eh
Electronic Energy	-2495.81774617	Eh
One Electron Energy	-4412.38608345	Eh
Two Electron Energy	1916.56833727	Eh
Potential Energy	-1717.10673444	Eh
Kinetic Energy	856.59854502	Eh
Virial Ratio	2.00456415
Dispersion correction	-0.021168199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.94502	-0.85464	1.09038
y	28.26426	-26.47393	1.79032
z	-12.97901	14.01274	1.03373
μ [Debye]			5.94084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50818943	Eh
Final Single Point Energy	-860.52935763
Nuclear Repulsion	1635.30955675	Eh
Dispersion correction	-0.021168199	Eh

Report data

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