DBU_mecn_opt

Title:	DBU_mecn_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305232
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C9H16N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

27
DBU_mecn_opt
N	0.499456	-0.460974	-0.090992
C	-0.570092	-1.444746	-0.200283
C	-1.849036	-1.009645	-0.895227
C	-2.780204	-0.195833	-0.005649
C	-2.028090	0.874096	0.776976
C	-0.962381	1.563642	-0.068983
C	0.398234	0.900025	-0.107515
N	1.395814	1.709778	-0.145243
C	2.724673	1.151262	-0.206051
C	2.833196	-0.120629	0.615718
C	1.792800	-1.098958	0.117756
H	-0.149498	-2.277348	-0.771155
H	-0.807857	-1.852031	0.791481
H	-1.596413	-0.463025	-1.807232
H	-2.364805	-1.913393	-1.226404
H	-3.549016	0.271151	-0.626725
H	-3.302663	-0.860881	0.686540
H	-2.733899	1.620598	1.145827
H	-1.565264	0.438880	1.667106
H	-0.772121	2.568580	0.305202
H	-1.328807	1.699182	-1.092095
H	3.438355	1.899467	0.147613
H	3.005734	0.934057	-1.245717
H	2.660788	0.110590	1.670088
H	3.824610	-0.569524	0.540363
H	2.124633	-1.565502	-0.816953
H	1.661754	-1.908721	0.841555

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	C2	1.457287
N1	C11	1.457168
N1	C7	1.364858
C2	C3	1.519196
C2	H13	1.098184
C2	H12	1.093627
C3	C4	1.523389
C3	H14	1.092870
C3	H15	1.091996
C4	C5	1.524115
C4	H16	1.093106
C4	H17	1.092876
C5	C6	1.525404
C5	H19	1.093596
C5	H18	1.091551
C6	C7	1.514314
C6	H21	1.095170
C6	H20	1.089088
C7	N8	1.285414
N8	C9	1.442742
C9	C10	1.518153
C9	H23	1.098671
C9	H22	1.092809
C10	C11	1.512454
C10	H24	1.093107
C10	H25	1.090911
C11	H26	1.096110
C11	H27	1.093972

Solvation input


CPCM Dielectric	-0.01253095Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-461.12935554	Eh
Nuclear Repulsion	665.38794317	Eh
Electronic Energy	-1126.51729871	Eh
One Electron Energy	-1943.50303202	Eh
Two Electron Energy	816.98573331	Eh
Potential Energy	-918.57325578	Eh
Kinetic Energy	457.44390024	Eh
Virial Ratio	2.00805663
Dispersion correction	-0.016907629	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.30636	2.71917	-0.58719
y	-4.01959	2.30557	-1.71402
z	0.46921	-0.43462	0.03459
μ [Debye]			4.60609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-461.12935554	Eh
CPCM Dielectric	-0.01253095	Eh
Nuclear Repulsion	665.38794317	Eh
Dispersion correction	-0.016907629	Eh

Report data

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