ametoctradin_CONF232_gas

Title:	ametoctradin_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423620
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_CONF232_gas
N	-0.379655	-3.089992	1.199192
N	1.611483	-3.213701	-0.054500
N	-1.445498	-1.170904	1.856532
N	-1.283586	-3.903125	1.765121
N	0.353982	-5.097603	0.759399
C	-0.160175	2.505018	-0.710170
C	-0.187232	0.983387	-0.657318
C	-0.977670	3.069145	-1.866092
C	0.639319	0.408931	0.496336
C	-0.898985	4.585493	-2.014093
C	0.621197	-1.092601	0.552727
C	-1.486933	5.369671	-0.846905
C	1.609406	-1.899406	-0.069325
C	-1.474108	6.875333	-1.082053
C	-0.416295	-1.738337	1.201297
C	2.752030	-1.236899	-0.796605
C	0.613956	-3.812952	0.584994
C	-2.061165	7.666078	0.077652
C	3.687314	-2.198179	-1.509223
C	-0.782398	-5.085948	1.464506
H	0.877258	2.846032	-0.800584
H	-0.525447	2.905559	0.240863
H	-1.223730	0.636279	-0.581269
H	0.185550	0.575091	-1.601424
H	-0.634688	2.606362	-2.796606
H	-2.024940	2.768540	-1.751594
H	0.285420	0.825899	1.446257
H	1.666925	0.765953	0.410180
H	0.145486	4.881313	-2.160725
H	-1.422166	4.874934	-2.930716
H	-0.936357	5.149194	0.073113
H	-2.516626	5.038963	-0.669078
H	-2.028717	7.102559	-1.997436
H	-0.446313	7.202965	-1.265395
H	3.320313	-0.636579	-0.077760
H	2.346511	-0.515957	-1.513562
H	-2.036369	8.738458	-0.116576
H	-3.100818	7.389625	0.260388
H	-1.507591	7.487101	1.000871
H	4.476395	-1.640801	-2.014081
H	3.158996	-2.791213	-2.253349
H	4.151428	-2.894233	-0.813980
H	-2.178248	-1.770820	2.196861
H	-1.649275	-0.198935	1.727641
H	-1.279540	-5.989730	1.782843

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	C15	1.352153
N1	C17	1.373744
N1	N4	1.341101
N2	C13	1.314380
N2	C17	1.327823
N3	H44	1.001430
N3	H43	1.006303
N3	C15	1.345575
N4	C20	1.319329
N5	C17	1.322245
N5	C20	1.337412
C6	C7	1.522789
C6	H21	1.095779
C6	C8	1.524038
C6	H22	1.094678
C7	C9	1.531047
C7	H24	1.094079
C7	H23	1.095717
C8	C10	1.525584
C8	H25	1.094377
C8	H26	1.095558
C9	C11	1.502700
C9	H28	1.091266
C9	H27	1.096110
C10	C12	1.524121
C10	H30	1.094391
C10	H29	1.095413
C11	C13	1.419310
C11	C15	1.383477
C12	C14	1.523968
C12	H32	1.096019
C12	H31	1.094613
C13	C16	1.507794
C14	H34	1.094221
C14	H33	1.094143
C14	C18	1.521456
C16	C19	1.518763
C16	H36	1.094637
C16	H35	1.095476
C18	H37	1.090109
C18	H39	1.091243
C18	H38	1.091191
C19	H40	1.090046
C19	H42	1.087776
C19	H41	1.088362
C20	H45	1.079495

Total SCF energy

	Value	Units
Total Energy	-860.51373835	Eh
Nuclear Repulsion	1516.47686108	Eh
Electronic Energy	-2376.99059943	Eh
One Electron Energy	-4174.54982014	Eh
Two Electron Energy	1797.55922071	Eh
Potential Energy	-1717.11156507	Eh
Kinetic Energy	856.59782672	Eh
Virial Ratio	2.00457147
Dispersion correction	-0.017785683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62331	1.81387	-0.80944
y	52.01635	-49.64687	2.36948
z	-13.37596	13.51760	0.14164
μ [Debye]			6.37463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51373835	Eh
Final Single Point Energy	-860.53152403
Nuclear Repulsion	1516.47686108	Eh
Dispersion correction	-0.017785683	Eh

Report data

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