dimethirimol_CONF5_octanol

Title:	dimethirimol_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380667
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
dimethirimol_CONF5_octanol
O	-0.485417	2.270247	-0.927104
N	1.381844	1.101641	-0.444465
N	1.372110	-1.144986	0.142620
N	3.364787	0.021468	0.053765
C	-2.196319	-0.024554	-0.482818
C	-2.878774	0.415449	0.815414
C	-0.700834	-0.030977	-0.373509
C	-4.402533	0.431780	0.741273
C	0.030121	-1.134692	-0.002421
C	0.003914	1.189720	-0.607088
C	2.029550	-0.032159	-0.078012
C	-5.030443	-0.947449	0.596790
C	-0.641237	-2.446527	0.270691
C	4.099519	1.243995	-0.192695
C	4.129949	-1.143364	0.444107
H	-2.502919	0.648768	-1.287856
H	-2.549225	-1.016124	-0.772984
H	-2.520461	1.415583	1.074281
H	-2.563282	-0.241420	1.633480
H	-4.791914	0.904365	1.647329
H	-4.719558	1.069283	-0.090288
H	1.892784	1.958898	-0.609498
H	-6.120021	-0.887808	0.609582
H	-4.730964	-1.605508	1.415822
H	-4.748594	-1.436827	-0.336747
H	-1.426814	-2.349884	1.021794
H	0.081578	-3.177672	0.625831
H	-1.110781	-2.846312	-0.630381
H	3.804265	2.049798	0.483700
H	5.155766	1.055318	-0.022492
H	3.996519	1.590447	-1.224118
H	4.671075	-0.950463	1.371940
H	3.472070	-1.991023	0.598017
H	4.854161	-1.401302	-0.330406

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.228574
N2	H22	1.011526
N2	C10	1.390286
N2	C11	1.356213
N3	C11	1.311217
N3	C9	1.349843
N4	C14	1.447462
N4	C15	1.447299
N4	C11	1.342795
C5	C7	1.499488
C5	H16	1.093367
C5	C6	1.531259
C5	H17	1.091765
C6	H19	1.095557
C6	C8	1.525649
C6	H18	1.093466
C7	C9	1.374841
C7	C10	1.428751
C8	H20	1.093568
C8	H21	1.094719
C8	C12	1.522307
C9	C13	1.498740
C12	H24	1.092494
C12	H23	1.091284
C12	H25	1.091064
C13	H28	1.091893
C13	H26	1.091158
C13	H27	1.087731
C14	H30	1.086382
C14	H29	1.092705
C14	H31	1.092919
C15	H33	1.083983
C15	H32	1.091285
C15	H34	1.091277

Solvation input


CPCM Dielectric	-0.02760821Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-670.21405715	Eh
Nuclear Repulsion	1030.10404081	Eh
Electronic Energy	-1700.31809796	Eh
One Electron Energy	-2953.02145524	Eh
Two Electron Energy	1252.70335728	Eh
Potential Energy	-1337.36697642	Eh
Kinetic Energy	667.15291927	Eh
Virial Ratio	2.00458836
Dispersion correction	-0.013476468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32775	11.87998	2.55222
y	-6.64494	5.85677	-0.78817
z	4.79886	-4.28758	0.51128
μ [Debye]			6.91278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.21405715	Eh
Final Single Point Energy	-670.22753362
CPCM Dielectric	-0.02760821	Eh
Nuclear Repulsion	1030.10404081	Eh
Dispersion correction	-0.013476468	Eh

Report data

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