dimethirimol_CONF2_octanol

Title:	dimethirimol_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380668
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_CONF2_octanol
O	-0.483165	2.308192	0.584649
N	1.376649	1.129271	0.097908
N	1.442768	-1.190977	0.038147
N	3.340409	0.034508	-0.444713
C	-2.072964	-0.085403	0.932993
C	-2.963155	0.003807	-0.308112
C	-0.610411	-0.064896	0.602594
C	-4.450069	-0.038636	0.017519
C	0.137276	-1.197096	0.380647
C	0.032106	1.201727	0.444961
C	2.044390	-0.034348	-0.100348
C	-5.325984	0.045209	-1.223137
C	-0.469486	-2.561343	0.511514
C	4.122189	-1.161427	-0.675602
C	4.013970	1.305949	-0.600151
H	-2.320932	-0.992949	1.489410
H	-2.309618	0.746861	1.600958
H	-2.717762	-0.817218	-0.990052
H	-2.732892	0.927074	-0.848887
H	-4.676372	-0.961085	0.561880
H	-4.697673	0.782724	0.697201
H	1.842473	2.019937	-0.017162
H	-5.127189	-0.783031	-1.906583
H	-5.150055	0.972197	-1.772882
H	-6.386764	0.011976	-0.969307
H	-0.789415	-2.757187	1.536804
H	0.251664	-3.326421	0.232270
H	-1.349789	-2.674733	-0.122918
H	4.514818	-1.169026	-1.693724
H	4.962899	-1.208680	0.018621
H	3.509207	-2.044425	-0.535600
H	5.046617	1.120709	-0.882386
H	3.569907	1.917668	-1.389253
H	4.033099	1.882968	0.327676

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	1.228528
N2	H22	1.011691
N2	C10	1.390500
N2	C11	1.356168
N3	C9	1.349686
N3	C11	1.311076
N4	C15	1.447207
N4	C14	1.447325
N4	C11	1.342756
C5	C7	1.499548
C5	H16	1.093036
C5	C6	1.529948
C5	H17	1.093090
C6	C8	1.522744
C6	H19	1.094477
C6	H18	1.095145
C7	C9	1.374836
C7	C10	1.428989
C8	H21	1.094490
C8	C12	1.521014
C8	H20	1.094739
C9	C13	1.498818
C12	H24	1.092006
C12	H25	1.091232
C12	H23	1.092062
C13	H27	1.087832
C13	H28	1.091006
C13	H26	1.091755
C14	H30	1.091317
C14	H29	1.091232
C14	H31	1.083989
C15	H32	1.086430
C15	H33	1.092737
C15	H34	1.092785

Solvation input


CPCM Dielectric	-0.02758673Eh
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	-670.21528563	Eh
Nuclear Repulsion	1024.51885621	Eh
Electronic Energy	-1694.73414185	Eh
One Electron Energy	-2941.86036822	Eh
Two Electron Energy	1247.12622637	Eh
Potential Energy	-1337.37001154	Eh
Kinetic Energy	667.15472591	Eh
Virial Ratio	2.00458748
Dispersion correction	-0.013011618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96719	12.48639	2.51920
y	-5.84728	5.02326	-0.82402
z	-4.37919	3.70181	-0.67737
μ [Debye]			6.95367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.21528563	Eh
Final Single Point Energy	-670.22829725
CPCM Dielectric	-0.02758673	Eh
Nuclear Repulsion	1024.51885621	Eh
Dispersion correction	-0.013011618	Eh

Report data

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