ametoctradin_CONF817_gas

Title:	ametoctradin_CONF817_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423540
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_CONF817_gas
N	-0.578409	-3.126981	0.967920
N	1.742136	-2.856547	0.670354
N	-2.220266	-1.826319	0.041152
N	-1.440244	-3.915897	1.626614
N	0.696227	-4.531461	2.046505
C	-0.747929	2.234178	-1.423440
C	-0.368250	1.057874	-0.534497
C	-0.982559	3.521117	-0.642912
C	-0.145828	-0.237304	-1.319008
C	-1.419587	4.683149	-1.526683
C	0.143251	-1.420721	-0.438843
C	-1.771628	5.954096	-0.756430
C	1.459479	-1.852095	-0.128657
C	-0.632237	6.561729	0.059586
C	-0.907100	-2.096807	0.156211
C	2.635558	-1.135056	-0.742087
C	0.718604	-3.499340	1.220376
C	0.573120	6.968454	-0.777335
C	3.990714	-1.625523	-0.262750
C	-0.610510	-4.731750	2.248262
H	-1.652884	1.984660	-1.989425
H	0.035224	2.397720	-2.171834
H	0.540371	1.294509	0.027324
H	-1.146937	0.901346	0.218710
H	-1.743424	3.345141	0.125933
H	-0.066706	3.781470	-0.103102
H	0.665123	-0.091865	-2.034450
H	-1.023488	-0.436486	-1.946473
H	-0.639196	4.893614	-2.264680
H	-2.295442	4.376467	-2.107160
H	-2.611841	5.740822	-0.088235
H	-2.135716	6.704520	-1.465131
H	-0.317238	5.865854	0.842050
H	-1.015039	7.439787	0.586095
H	2.538674	-0.062784	-0.544448
H	2.573841	-1.231904	-1.831410
H	1.058334	6.109036	-1.242112
H	0.285601	7.653761	-1.577130
H	1.324605	7.471978	-0.168965
H	4.098961	-1.510259	0.814019
H	4.783456	-1.056566	-0.748623
H	4.137525	-2.679302	-0.489444
H	-2.873873	-2.490066	0.422482
H	-2.541158	-1.206127	-0.677443
H	-0.987761	-5.515931	2.887159

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	1.341278
N1	C15	1.352098
N1	C17	1.372818
N2	C13	1.314244
N2	C17	1.327902
N3	H44	1.001992
N3	C15	1.345662
N3	H43	1.006566
N4	C20	1.319288
N5	C17	1.322219
N5	C20	1.337304
C6	C7	1.522520
C6	C8	1.523315
C6	H21	1.096149
C6	H22	1.095522
C7	C9	1.530495
C7	H23	1.094181
C7	H24	1.094612
C8	H25	1.095904
C8	C10	1.523930
C8	H26	1.094516
C9	H27	1.091170
C9	C11	1.502908
C9	H28	1.097120
C10	C12	1.527262
C10	H29	1.094507
C10	H30	1.094591
C11	C13	1.419421
C11	C15	1.383625
C12	H32	1.094511
C12	H31	1.094499
C12	C14	1.527518
C13	C16	1.507847
C14	H34	1.093039
C14	H33	1.093488
C14	C18	1.522743
C16	C19	1.518805
C16	H36	1.095360
C16	H35	1.094630
C18	H37	1.090894
C18	H38	1.091781
C18	H39	1.090129
C19	H40	1.088317
C19	H41	1.090057
C19	H42	1.087839
C20	H45	1.079559

Total SCF energy

	Value	Units
Total Energy	-860.51286414	Eh
Nuclear Repulsion	1525.28171558	Eh
Electronic Energy	-2385.79457972	Eh
One Electron Energy	-4192.23263552	Eh
Two Electron Energy	1806.43805580	Eh
Potential Energy	-1717.11050767	Eh
Kinetic Energy	856.59764353	Eh
Virial Ratio	2.00457066
Dispersion correction	-0.018200202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00330	-2.30027	-1.29697
y	50.34486	-48.68390	1.66096
z	-14.60945	13.31779	-1.29166
μ [Debye]			6.28256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51286414	Eh
Final Single Point Energy	-860.53106434
Nuclear Repulsion	1525.28171558	Eh
Dispersion correction	-0.018200202	Eh

Report data

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