4_DHP-pos4_ylidene_mecn_sp

Title:	4_DHP-pos4_ylidene_mecn_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305233
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H16N3
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

29
4_DHP-pos4_ylidene_mecn_sp
C	-2.732481	1.426278	0.149598
N	-1.316765	1.172523	0.394579
C	-0.561915	2.329165	0.874209
C	-0.759296	0.002545	0.181857
N	0.613931	-0.007590	-0.143687
C	1.484014	-0.744094	0.602587
C	2.811804	-0.737600	0.288644
C	3.375058	-0.016505	-0.801272
C	2.385966	0.709312	-1.521848
C	1.059657	0.724185	-1.202955
N	-1.372848	-1.156441	0.244861
C	-0.927937	-2.327897	-0.508324
C	-2.545142	-1.383029	1.083754
H	-2.806548	2.392568	-0.345815
H	-3.298464	1.466211	1.078755
H	-3.153407	0.674422	-0.510544
H	-1.130304	2.786725	1.681969
H	0.408458	2.039955	1.264778
H	-0.434657	3.058785	0.075783
H	1.060358	-1.287149	1.437647
H	3.448751	-1.331518	0.936121
H	2.665469	1.299523	-2.388665
H	0.309316	1.272395	-1.758013
H	-1.803279	-2.774619	-0.976303
H	-0.474773	-3.058830	0.159824
H	-0.224763	-2.061968	-1.291044
H	-3.459745	-1.409794	0.494127
H	-2.414401	-2.348982	1.568298
H	-2.623089	-0.625524	1.857280

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.458992
C1	H15	1.088698
C1	H14	1.088410
C1	H16	1.085474
N2	C3	1.462075
N2	C4	1.313343
C3	H19	1.089047
C3	H17	1.088533
C3	H18	1.085270
C4	N5	1.411323
C4	N11	1.312884
N5	C6	1.362500
N5	C10	1.362430
C6	C7	1.364415
C6	H20	1.082459
C7	C8	1.423078
C7	H21	1.085203
C8	C9	1.422794
C9	C10	1.364188
C9	H22	1.085285
C10	H23	1.082421
N11	C12	1.462034
N11	C13	1.459232
C12	H25	1.089056
C12	H24	1.088480
C12	H26	1.085275
C13	H28	1.088550
C13	H27	1.088520
C13	H29	1.085464

Solvation input


CPCM Dielectric	-0.10609637Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-553.07016933	Eh
Nuclear Repulsion	839.13196854	Eh
Electronic Energy	-1392.20213787	Eh
One Electron Energy	-2395.16416704	Eh
Two Electron Energy	1002.96202917	Eh
Potential Energy	-1104.54992305	Eh
Kinetic Energy	551.47975372	Eh
Virial Ratio	2.00288391
MP2 Energy	-554.24473316	Eh
Dispersion correction	-0.020385992	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.08121	7.56780	-5.51341
y	0.08655	-0.06603	0.02051
z	3.08388	-1.78035	1.30353
μ [Debye]			14.40043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-553.07016933	Eh
Final Single Point Energy	-554.26511915
CPCM Dielectric	-0.10609637	Eh
Nuclear Repulsion	839.13196854	Eh
MP2 Energy	-554.24473316	Eh
Dispersion correction	-0.020385992	Eh

Report data

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