dymron_CONF28_gas

Title:	dymron_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379560
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_CONF28_gas
O	0.810868	-3.318942	-0.339197
N	0.732182	-1.046722	-0.173535
N	-1.205391	-2.322836	-0.262100
C	2.168984	-0.759536	-0.236454
C	2.299231	0.742751	0.010363
C	2.728448	-1.178784	-1.596566
C	2.941670	-1.490200	0.871723
C	1.713048	1.304382	1.146260
C	3.005895	1.585122	-0.840005
C	0.179944	-2.282500	-0.266997
C	1.821359	2.658406	1.415681
C	3.122513	2.942403	-0.569468
C	2.528989	3.486468	0.556355
C	-2.115249	-1.263719	-0.131988
C	-3.067825	-1.281787	0.883437
C	-2.121471	-0.197292	-1.028282
C	-3.992387	0.822483	0.124912
C	-3.996190	-0.261268	0.997721
C	-3.034511	0.835106	-0.883185
C	-5.009500	1.919107	0.246818
H	2.236056	-0.649178	-2.413057
H	3.800528	-0.988499	-1.656956
H	2.577490	-2.245538	-1.742694
H	3.981093	-1.160619	0.870466
H	2.918480	-2.566822	0.722305
H	2.525034	-1.272128	1.854731
H	0.121434	-0.249685	-0.109855
H	1.165002	0.675530	1.837926
H	3.476419	1.193783	-1.730867
H	1.354589	3.066588	2.302583
H	3.678881	3.574227	-1.249534
H	2.616992	4.544468	0.765008
H	-3.075208	-2.098442	1.594935
H	-1.422586	-0.183196	-1.855171
H	-4.728061	-0.302604	1.795776
H	-3.009070	1.659294	-1.585913
H	-5.293398	2.090530	1.284939
H	-5.921274	1.673762	-0.301576
H	-4.634684	2.860729	-0.152909
H	-1.559230	-3.256019	-0.128954

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	1.215520
N2	H27	1.006149
N2	C10	1.356779
N2	C4	1.466572
N3	H40	1.006857
N3	C10	1.385931
N3	C14	1.402319
C4	C5	1.527989
C4	C7	1.535894
C4	C6	1.529272
C5	C9	1.389996
C5	C8	1.396174
C6	H22	1.090509
C6	H21	1.090683
C6	H23	1.087247
C7	H24	1.090424
C7	H26	1.089700
C7	H25	1.087188
C8	H28	1.083610
C8	C11	1.384810
C9	H29	1.080821
C9	C12	1.388885
C11	C13	1.387396
C11	H30	1.082165
C12	C13	1.384108
C12	H31	1.082237
C13	H32	1.081963
C14	C15	1.392414
C14	C16	1.393071
C15	H33	1.083148
C15	C18	1.384334
C16	H34	1.082767
C16	C19	1.385836
C17	C20	1.500655
C17	C19	1.390664
C17	C18	1.391519
C18	H35	1.083622
C19	H36	1.083402
C20	H38	1.091907
C20	H39	1.089459
C20	H37	1.089807

Total SCF energy

	Value	Units
Total Energy	-844.68784662	Eh
Nuclear Repulsion	1503.44664933	Eh
Electronic Energy	-2348.13449595	Eh
One Electron Energy	-4129.86931257	Eh
Two Electron Energy	1781.73481662	Eh
Potential Energy	-1685.55527980	Eh
Kinetic Energy	840.86743317	Eh
Virial Ratio	2.00454342
Dispersion correction	-0.018271747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96211	-1.82538	-0.86327
y	6.10261	-4.72926	1.37335
z	0.29862	-0.09618	0.20244
μ [Debye]			4.15512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.68784662	Eh
Final Single Point Energy	-844.70611837
Nuclear Repulsion	1503.44664933	Eh
Dispersion correction	-0.018271747	Eh

Report data

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