difenzoquat_CONF2_octanol

Title:	difenzoquat_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379579
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16N2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
difenzoquat_CONF2_octanol
N	0.673906	-1.352032	-0.212005
N	-0.667666	-1.350717	-0.240885
C	1.078561	-0.084642	0.053115
C	-1.080646	-0.082510	0.006758
C	-0.004111	0.781585	0.215322
C	2.500820	0.279117	0.101711
C	-2.502788	0.284745	-0.003760
C	1.418589	-2.588078	-0.292523
C	-1.410883	-2.584694	-0.358564
C	2.925647	1.162841	1.094915
C	3.430530	-0.162816	-0.841257
C	-2.965526	1.168599	0.972286
C	-3.394591	-0.153632	-0.984277
C	4.246283	1.576334	1.157849
C	4.753660	0.250382	-0.775727
C	-4.286370	1.585928	0.981439
C	-4.717968	0.263703	-0.972801
C	5.167363	1.118977	0.224059
C	-5.169916	1.132246	0.010400
H	1.343896	-3.034626	-1.283364
H	2.461140	-2.377268	-0.083427
H	1.072822	-3.301020	0.454467
H	-1.098484	-3.301816	0.398872
H	-2.460857	-2.372493	-0.192793
H	-1.295074	-3.026931	-1.347394
H	2.208731	1.525369	1.820489
H	3.120789	-0.809502	-1.653088
H	-2.278132	1.528607	1.727120
H	-3.054033	-0.800487	-1.783574
H	4.557317	2.257803	1.939344
H	5.459596	-0.098710	-1.518464
H	-4.627155	2.267470	1.750373
H	-5.393680	-0.082496	-1.744456
H	6.199242	1.442272	0.272853
H	-6.201927	1.458664	0.017186

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	C3	1.356581
N1	C8	1.445284
N1	N2	1.341883
N2	C4	1.356550
N2	C9	1.445309
C3	C5	1.396008
C3	C6	1.468844
C4	C5	1.396097
C4	C7	1.468834
C6	C10	1.395672
C6	C11	1.396014
C7	C12	1.395704
C7	C13	1.396030
C8	H22	1.088961
C8	H21	1.084009
C8	H20	1.089381
C9	H25	1.089390
C9	H23	1.088837
C9	H24	1.083953
C10	C14	1.385286
C10	H26	1.082521
C11	H27	1.083149
C11	C15	1.387696
C12	C16	1.385235
C12	H28	1.082539
C13	H29	1.083179
C13	C17	1.387670
C14	H30	1.082532
C14	C18	1.389074
C15	C18	1.387508
C15	H31	1.082529
C16	H32	1.082540
C16	C19	1.389028
C17	H33	1.082540
C17	C19	1.387555
C18	H34	1.082439
C19	H35	1.082424

Solvation input


CPCM Dielectric	-0.05070788Eh
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	-766.91821143	Eh
Nuclear Repulsion	1299.31482400	Eh
Electronic Energy	-2066.23303543	Eh
One Electron Energy	-3616.07477536	Eh
Two Electron Energy	1549.84173993	Eh
Potential Energy	-1530.33634749	Eh
Kinetic Energy	763.41813606	Eh
Virial Ratio	2.00458474
Dispersion correction	-0.014130152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01544	-0.00572	0.00972
y	-8.24709	4.13745	-4.10964
z	-1.12199	0.45536	-0.66662
μ [Debye]			10.58244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.91821143	Eh
Final Single Point Energy	-766.93234158
CPCM Dielectric	-0.05070788	Eh
Nuclear Repulsion	1299.314824	Eh
Dispersion correction	-0.014130152	Eh

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