ametoctradin_CONF1421_gas

Title:	ametoctradin_CONF1421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423672
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_CONF1421_gas
N	-0.290001	-2.983285	1.469337
N	1.543732	-2.873691	-0.004437
N	-2.057103	-1.526505	1.538211
N	-0.741949	-3.732032	2.486180
N	1.234393	-4.524306	1.720386
C	-1.171669	2.465959	-0.602545
C	-0.540782	1.227411	0.018097
C	-0.819101	3.746744	0.143635
C	-0.885772	-0.058622	-0.736320
C	-1.532349	4.990859	-0.379895
C	-0.277289	-1.286905	-0.121875
C	-1.262009	5.324287	-1.846440
C	0.966868	-1.823719	-0.544645
C	0.210543	5.505319	-2.206400
C	-0.908654	-1.901814	0.944466
C	1.701669	-1.173059	-1.689528
C	0.909640	-3.461940	1.003088
C	0.901254	6.617506	-1.429104
C	3.075662	-1.757556	-1.967754
C	0.216383	-4.633763	2.580748
H	-2.261684	2.349235	-0.626960
H	-0.856204	2.541944	-1.648188
H	0.547130	1.342217	0.046633
H	-0.854123	1.135807	1.062895
H	-1.068665	3.622078	1.202019
H	0.265581	3.893972	0.114201
H	-0.567752	0.036833	-1.775807
H	-1.976178	-0.162668	-0.798163
H	-2.611231	4.864648	-0.244746
H	-1.257682	5.843817	0.246850
H	-1.803301	6.241747	-2.097939
H	-1.691318	4.547059	-2.485332
H	0.282323	5.717992	-3.276150
H	0.751147	4.565467	-2.058160
H	1.789573	-0.100112	-1.491482
H	1.081022	-1.248193	-2.589276
H	0.373700	7.566289	-1.544913
H	0.951515	6.400286	-0.361360
H	1.924053	6.766456	-1.775965
H	3.018006	-2.814867	-2.217446
H	3.730114	-1.666877	-1.102711
H	3.539770	-1.232560	-2.803030
H	-2.467827	-2.154870	2.208878
H	-2.654031	-0.857842	1.090345
H	0.163818	-5.414451	3.324536

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	1.341212
N1	C15	1.351962
N1	C17	1.373185
N2	C13	1.314168
N2	C17	1.327862
N3	H44	1.002007
N3	H43	1.006643
N3	C15	1.346226
N4	C20	1.319266
N5	C17	1.322347
N5	C20	1.337366
C6	H21	1.096519
C6	H22	1.094834
C6	C8	1.523647
C6	C7	1.522240
C7	H24	1.094613
C7	C9	1.530374
C7	H23	1.094325
C8	C10	1.526640
C8	H25	1.094532
C8	H26	1.095024
C9	C11	1.502156
C9	H27	1.091229
C9	H28	1.097103
C10	H30	1.093521
C10	H29	1.094614
C10	C12	1.528075
C11	C13	1.419447
C11	C15	1.383408
C12	H31	1.094523
C12	H32	1.093880
C12	C14	1.526680
C13	C16	1.507995
C14	H33	1.093045
C14	H34	1.094326
C14	C18	1.522574
C16	H35	1.094607
C16	C19	1.518849
C16	H36	1.095625
C18	H38	1.090774
C18	H37	1.091748
C18	H39	1.090237
C19	H42	1.090277
C19	H41	1.088499
C19	H40	1.087923
C20	H45	1.079564

Total SCF energy

	Value	Units
Total Energy	-860.51188203	Eh
Nuclear Repulsion	1541.16295918	Eh
Electronic Energy	-2401.67484121	Eh
One Electron Energy	-4223.97436277	Eh
Two Electron Energy	1822.29952156	Eh
Potential Energy	-1717.10907574	Eh
Kinetic Energy	856.59719371	Eh
Virial Ratio	2.00457005
Dispersion correction	-0.018812975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63695	-0.00327	-1.64022
y	48.61089	-46.82611	1.78478
z	-18.27634	17.78381	-0.49253
μ [Debye]			6.28720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51188203	Eh
Final Single Point Energy	-860.530695
Nuclear Repulsion	1541.16295918	Eh
Dispersion correction	-0.018812975	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License