ametoctradin_CONF1693_gas

Title:	ametoctradin_CONF1693_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423648
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_CONF1693_gas
N	0.028449	-2.639853	1.606490
N	-1.223954	-2.463004	-0.381160
N	1.263921	-0.977361	2.581027
N	0.326024	-3.545596	2.550571
N	-1.018735	-4.445761	0.968685
C	-0.051566	3.259018	1.235738
C	-0.464102	1.782606	1.259241
C	-0.755576	4.111904	0.180295
C	0.431483	0.856421	0.428402
C	-0.536190	3.714351	-1.276185
C	0.020666	-0.587284	0.511043
C	0.905958	3.824748	-1.754719
C	-0.830328	-1.206845	-0.436771
C	1.074764	3.445382	-3.220713
C	0.451159	-1.357276	1.579880
C	-1.312507	-0.445836	-1.641054
C	-0.790307	-3.183611	0.645261
C	2.509941	3.576914	-3.709153
C	-0.308235	-0.519851	-2.789776
C	-0.331584	-4.599120	2.105206
H	1.034756	3.337572	1.123170
H	-0.272744	3.702309	2.209568
H	-0.469617	1.422403	2.292419
H	-1.499522	1.677600	0.919803
H	-1.829693	4.096244	0.388890
H	-0.442833	5.152664	0.310334
H	1.471433	0.969357	0.756791
H	0.444230	1.180836	-0.611462
H	-0.904823	2.697522	-1.448837
H	-1.163475	4.353892	-1.904640
H	1.560049	3.191250	-1.146348
H	1.259031	4.850371	-1.600188
H	0.419735	4.071010	-3.834381
H	0.730028	2.416961	-3.369408
H	-1.522822	0.595909	-1.391424
H	-2.254467	-0.893658	-1.956479
H	3.183389	2.935380	-3.138523
H	2.603550	3.298671	-4.758852
H	2.870220	4.601847	-3.607257
H	-0.129440	-1.556587	-3.072488
H	0.653216	-0.078985	-2.521803
H	-0.683443	0.008508	-3.666303
H	1.419623	-1.621553	3.338144
H	1.467080	-0.007969	2.728743
H	-0.303152	-5.532563	2.646865

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	1.350702
N1	N4	1.341719
N1	C17	1.374771
N2	C13	1.317562
N2	C17	1.326976
N3	C15	1.344326
N3	H44	1.001406
N3	H43	1.006207
N4	C20	1.319360
N5	C17	1.322802
N5	C20	1.336928
C6	H21	1.094960
C6	C7	1.533144
C6	H22	1.092599
C6	C8	1.528726
C7	H24	1.094687
C7	H23	1.094182
C7	C9	1.533031
C8	H25	1.094296
C8	H26	1.094486
C8	C10	1.525619
C9	H28	1.089369
C9	C11	1.503291
C9	H27	1.096399
C10	H30	1.094283
C10	H29	1.095281
C10	C12	1.523474
C11	C15	1.385866
C11	C13	1.416474
C12	H32	1.095647
C12	H31	1.095112
C12	C14	1.523664
C13	C16	1.503971
C14	H34	1.094807
C14	C18	1.521712
C14	H33	1.094103
C16	H35	1.091687
C16	H36	1.089645
C16	C19	1.527613
C18	H37	1.091200
C18	H39	1.091179
C18	H38	1.089977
C19	H42	1.090066
C19	H40	1.089365
C19	H41	1.091128
C20	H45	1.079592

Total SCF energy

	Value	Units
Total Energy	-860.50899683	Eh
Nuclear Repulsion	1602.18506435	Eh
Electronic Energy	-2462.69406118	Eh
One Electron Energy	-4345.80543830	Eh
Two Electron Energy	1883.11137712	Eh
Potential Energy	-1717.10728816	Eh
Kinetic Energy	856.59829133	Eh
Virial Ratio	2.00456539
Dispersion correction	-0.021721689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.23955	-6.29681	0.94274
y	41.98983	-39.74739	2.24243
z	-19.82350	20.43510	0.61160
μ [Debye]			6.37546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50899683	Eh
Final Single Point Energy	-860.53071852
Nuclear Repulsion	1602.18506435	Eh
Dispersion correction	-0.021721689	Eh

Report data

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