diquat_CONF1_octanol

Title:	diquat_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370087
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12N2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

26
diquat_CONF1_octanol
N	-1.393554	-0.781668	-0.153713
N	1.393549	-0.781673	0.153663
C	-0.623734	-1.964472	-0.435871
C	0.623728	-1.964497	0.435747
C	-0.683675	0.438364	-0.043472
C	0.683673	0.438360	0.043405
C	-2.745682	-0.839477	-0.014599
C	2.745693	-0.839468	0.014684
C	-1.512748	1.620990	-0.023579
C	1.512742	1.620987	0.023491
C	-3.511433	0.263481	0.107997
C	3.511448	0.263492	-0.107872
C	-2.856366	1.545502	0.056505
C	2.856366	1.545510	-0.056506
H	-0.328706	-1.996943	-1.489830
H	-1.227166	-2.848054	-0.229971
H	0.328698	-1.997037	1.489702
H	1.227164	-2.848064	0.229793
H	-3.167159	-1.836577	-0.029027
H	3.167178	-1.836563	0.029161
H	-1.036410	2.590762	-0.055427
H	1.036394	2.590756	0.055249
H	-4.581348	0.173401	0.218387
H	4.581372	0.173413	-0.218163
H	-3.446103	2.452617	0.081368
H	3.446094	2.452630	-0.081387

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	C7	1.360494
N1	C3	1.439188
N1	C5	1.415825
N2	C4	1.439190
N2	C8	1.360496
N2	C6	1.415825
C3	H15	1.094955
C3	H16	1.089606
C3	C4	1.521801
C4	H17	1.094953
C4	H18	1.089607
C5	C9	1.444424
C5	C6	1.370105
C6	C10	1.444423
C7	H19	1.082617
C7	C11	1.348303
C8	C12	1.348303
C8	H20	1.082616
C9	C13	1.348118
C9	H21	1.080912
C10	H22	1.080911
C10	C14	1.348118
C11	H23	1.079360
C11	C13	1.440605
C12	C14	1.440604
C12	H24	1.079359
C13	H25	1.082250
C14	H26	1.082250

Solvation input


CPCM Dielectric	-0.01828387Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-573.99789746	Eh
Nuclear Repulsion	855.79146421	Eh
Electronic Energy	-1429.78936167	Eh
One Electron Energy	-2473.62058652	Eh
Two Electron Energy	1043.83122484	Eh
Potential Energy	-1145.40097400	Eh
Kinetic Energy	571.40307654	Eh
Virial Ratio	2.00454114
Dispersion correction	-0.009707777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00000	0.00004	0.00005
y	-2.80105	1.13144	-1.66962
z	-0.00003	-0.00001	-0.00004
μ [Debye]			4.24383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-573.99789746	Eh
Final Single Point Energy	-574.00760524
CPCM Dielectric	-0.01828387	Eh
Nuclear Repulsion	855.79146421	Eh
Dispersion correction	-0.009707777	Eh

Report data

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