ametoctradin_CONF10_gas

Title:	ametoctradin_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423698
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_CONF10_gas
N	-0.832612	-1.306840	1.084365
N	0.245435	-1.817680	-0.944712
N	0.020241	-0.027589	2.782918
N	-1.999406	-1.527790	1.707055
N	-1.976983	-2.509264	-0.331517
C	2.191326	2.575905	-0.089645
C	2.302263	1.874923	1.264526
C	0.882898	2.395138	-0.858417
C	2.486875	0.349858	1.229823
C	-0.348720	2.918810	-0.126835
C	1.311037	-0.461038	0.752095
C	-1.648436	2.740901	-0.908810
C	1.273532	-1.128221	-0.502083
C	-2.117215	1.292926	-0.997611
C	0.199751	-0.579969	1.567218
C	2.470050	-1.061218	-1.417517
C	-0.816442	-1.901332	-0.152147
C	-3.412677	1.127391	-1.776440
C	2.291619	-1.773773	-2.746273
C	-2.634123	-2.252196	0.804448
H	3.028479	2.260640	-0.721427
H	2.341974	3.647039	0.078094
H	3.173274	2.286136	1.782634
H	1.443172	2.139791	1.886089
H	0.974468	2.930407	-1.809004
H	0.739429	1.347947	-1.126028
H	2.764602	0.017748	2.238424
H	3.364060	0.121835	0.624127
H	-0.456214	2.422302	0.843144
H	-0.199518	3.980872	0.094395
H	-1.529801	3.152058	-1.917510
H	-2.435048	3.335906	-0.434608
H	-2.255019	0.903470	0.016250
H	-1.344705	0.674166	-1.461521
H	3.335065	-1.477930	-0.890781
H	2.721574	-0.010948	-1.594411
H	-3.714618	0.080807	-1.813560
H	-4.226568	1.694279	-1.320894
H	-3.304952	1.476479	-2.804716
H	1.464166	-1.355832	-3.316275
H	2.085607	-2.833247	-2.609048
H	3.199840	-1.675792	-3.341174
H	-0.780352	-0.323925	3.316734
H	0.811935	0.327264	3.285239
H	-3.635050	-2.609883	0.992850

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	1.340884
N1	C15	1.351762
N1	C17	1.372095
N2	C13	1.314632
N2	C17	1.327682
N3	H43	1.006838
N3	C15	1.347321
N3	H44	1.002510
N4	C20	1.319973
N5	C17	1.322350
N5	C20	1.337286
C6	H22	1.094605
C6	H21	1.095156
C6	C8	1.528290
C6	C7	1.528876
C7	C9	1.536590
C7	H24	1.092947
C7	H23	1.093706
C8	H25	1.094766
C8	H26	1.090325
C8	C10	1.525230
C9	H27	1.097591
C9	C11	1.506111
C9	H28	1.090099
C10	C12	1.527219
C10	H30	1.095071
C10	H29	1.094959
C11	C13	1.421092
C11	C15	1.383303
C12	H32	1.094375
C12	H31	1.095719
C12	C14	1.524556
C13	C16	1.508033
C14	H33	1.094797
C14	C18	1.520591
C14	H34	1.093091
C16	H35	1.095149
C16	C19	1.518277
C16	H36	1.094360
C18	H39	1.091246
C18	H38	1.091468
C18	H37	1.089901
C19	H42	1.090125
C19	H40	1.088235
C19	H41	1.088006
C20	H45	1.079486

Total SCF energy

	Value	Units
Total Energy	-860.50886497	Eh
Nuclear Repulsion	1707.27224669	Eh
Electronic Energy	-2567.78111166	Eh
One Electron Energy	-4556.54839369	Eh
Two Electron Energy	1988.76728203	Eh
Potential Energy	-1717.10432182	Eh
Kinetic Energy	856.59545685	Eh
Virial Ratio	2.00456856
Dispersion correction	-0.025360114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.31028	-5.94846	1.36182
y	21.46585	-20.31160	1.15426
z	-9.58130	11.02844	1.44713
μ [Debye]			5.84119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50886497	Eh
Final Single Point Energy	-860.53422508
Nuclear Repulsion	1707.27224669	Eh
Dispersion correction	-0.025360114	Eh

Report data

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