dymron_CONF24_gas

Title:	dymron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379562
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF24_gas
O	1.148016	-1.447902	1.429328
N	0.384175	-0.321845	-0.386944
N	-1.070425	-1.058195	1.263544
C	1.681402	-0.141282	-1.027845
C	2.638040	0.625292	-0.117336
C	1.429244	0.713832	-2.275342
C	2.234353	-1.496542	-1.474076
C	2.170482	1.719757	0.605852
C	3.990030	0.317506	-0.034355
C	0.228871	-0.977955	0.794956
C	3.022737	2.478908	1.389259
C	4.849157	1.076228	0.749015
C	4.371158	2.160521	1.464318
C	-2.267541	-0.808993	0.579384
C	-3.282895	-0.083642	1.199453
C	-2.496237	-1.307752	-0.701110
C	-4.720527	-0.346079	-0.730894
C	-4.489878	0.130338	0.556834
C	-3.698723	-1.061671	-1.344616
C	-6.035256	-0.115595	-1.416893
H	2.365395	0.898062	-2.799694
H	0.749273	0.208041	-2.965012
H	1.003540	1.685083	-2.017264
H	2.496655	-2.125247	-0.626193
H	3.116130	-1.375942	-2.103693
H	1.480976	-2.015210	-2.067606
H	-0.403100	0.158586	-0.789060
H	1.118731	1.977201	0.571561
H	4.392996	-0.531447	-0.568974
H	2.632102	3.319995	1.947397
H	5.896442	0.808551	0.803679
H	5.039354	2.748825	2.079311
H	-3.119934	0.321421	2.190588
H	-1.739906	-1.908415	-1.189014
H	-5.263125	0.694549	1.065025
H	-3.849770	-1.459010	-2.341245
H	-5.976975	-0.341202	-2.480887
H	-6.365080	0.918897	-1.316927
H	-6.818751	-0.746342	-0.992828
H	-1.129334	-1.393175	2.211049

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.211654
N2	H27	1.006138
N2	C10	1.360694
N2	C4	1.458134
N3	C10	1.383540
N3	C14	1.401165
N3	H40	1.006701
C4	C6	1.533314
C4	C7	1.530231
C4	C5	1.527029
C5	C9	1.389063
C5	C8	1.392647
C6	H23	1.091401
C6	H21	1.088698
C6	H22	1.092625
C7	H24	1.087648
C7	H25	1.090180
C7	H26	1.090354
C8	H28	1.083344
C8	C11	1.384332
C9	H29	1.081166
C9	C12	1.388318
C11	C13	1.387531
C11	H30	1.082378
C12	H31	1.082333
C12	C13	1.384136
C13	H32	1.082037
C14	C16	1.393100
C14	C15	1.393400
C15	H33	1.083042
C15	C18	1.384036
C16	C19	1.385867
C16	H34	1.082073
C17	C19	1.390255
C17	C20	1.500743
C17	C18	1.392270
C18	H35	1.083745
C19	H36	1.083496
C20	H37	1.089210
C20	H38	1.090390
C20	H39	1.091576

Total SCF energy

	Value	Units
Total Energy	-844.68654202	Eh
Nuclear Repulsion	1495.56038352	Eh
Electronic Energy	-2340.24692555	Eh
One Electron Energy	-4114.37446575	Eh
Two Electron Energy	1774.12754020	Eh
Potential Energy	-1685.56448715	Eh
Kinetic Energy	840.87794513	Eh
Virial Ratio	2.00452931
Dispersion correction	-0.018438369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.07914	2.77072	-1.30842
y	2.12112	-1.62536	0.49576
z	-10.81685	9.97330	-0.84355
μ [Debye]			4.15282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.68654202	Eh
Final Single Point Energy	-844.70498039
Nuclear Repulsion	1495.56038352	Eh
Dispersion correction	-0.018438369	Eh

Report data

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