4_DHP-pos4_ylidene_mecn_opt

Title:	4_DHP-pos4_ylidene_mecn_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305235
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H16N3
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

29
4_DHP-pos4_ylidene_mecn_opt
C	-2.304307	1.423414	0.048694
N	-0.888591	1.169660	0.293676
C	-0.133742	2.326301	0.773306
C	-0.331123	-0.000319	0.080954
N	1.042105	-0.010454	-0.244591
C	1.912188	-0.746958	0.501683
C	3.239977	-0.740464	0.187740
C	3.803232	-0.019369	-0.902175
C	2.814139	0.706448	-1.622752
C	1.487830	0.721321	-1.303858
N	-0.944675	-1.159305	0.143957
C	-0.499763	-2.330761	-0.609227
C	-2.116968	-1.385893	0.982850
H	-2.378375	2.389704	-0.446718
H	-2.870291	1.463347	0.977852
H	-2.725233	0.671558	-0.611448
H	-0.702131	2.783862	1.581065
H	0.836631	2.037092	1.163875
H	-0.006484	3.055921	-0.025121
H	1.488532	-1.290013	1.336743
H	3.876924	-1.334382	0.835218
H	3.093643	1.296659	-2.489568
H	0.737490	1.269531	-1.858916
H	-1.375105	-2.777483	-1.077207
H	-0.046600	-3.061694	0.058921
H	0.203410	-2.064831	-1.391947
H	-3.031571	-1.412658	0.393223
H	-1.986228	-2.351846	1.467395
H	-2.194915	-0.628388	1.756377

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	1.088700
C1	H14	1.088410
C1	H16	1.085474
N2	C3	1.462074
N2	C4	1.313344
C3	H19	1.089048
C3	H17	1.088532
C3	H18	1.085269
C4	N5	1.411325
C4	N11	1.312884
N5	C6	1.362500
N5	C10	1.362429
C6	C7	1.364414
C6	H20	1.082459
C7	C8	1.423077
C7	H21	1.085204
C8	C9	1.422795
C9	C10	1.364188
C9	H22	1.085284
C10	H23	1.082420
N11	C12	1.462034
N11	C13	1.459231
C12	H25	1.089055
C12	H24	1.088480
C12	H26	1.085275
C13	H28	1.088550
C13	H27	1.088520
C13	H29	1.085465

Solvation input


CPCM Dielectric	-0.10214168Eh
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	-553.49478677	Eh
Nuclear Repulsion	839.14867813	Eh
Electronic Energy	-1392.64346490	Eh
One Electron Energy	-2395.36099674	Eh
Two Electron Energy	1002.71753184	Eh
Potential Energy	-1102.64803010	Eh
Kinetic Energy	549.15324333	Eh
Virial Ratio	2.00790589
Dispersion correction	-0.019491626	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.08121	7.68948	-5.39173
y	0.08655	-0.06610	0.02045
z	3.08388	-1.80986	1.27402
μ [Debye]			14.08218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-553.49478677	Eh
Final Single Point Energy	-553.46136593
CPCM Dielectric	-0.10214168	Eh
Nuclear Repulsion	839.14867813	Eh
Dispersion correction	-0.019491626	Eh

Report data

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