dimethirimol_CONF2_water

Title:	dimethirimol_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380663
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_water
O	-0.480622	2.308516	0.585823
N	1.377034	1.125811	0.097466
N	1.440607	-1.197282	0.036361
N	3.338325	0.032354	-0.445735
C	-2.071414	-0.084682	0.933812
C	-2.960315	0.001543	-0.307958
C	-0.608987	-0.064203	0.603462
C	-4.446713	-0.039570	0.018435
C	0.136335	-1.199155	0.379540
C	0.035344	1.197114	0.444740
C	2.044052	-0.039001	-0.101765
C	-5.321861	0.043982	-1.222593
C	-0.481045	-2.557634	0.511287
C	4.128911	-1.158977	-0.677899
C	4.008851	1.307788	-0.599196
H	-2.319289	-0.991794	1.490314
H	-2.310042	0.747486	1.600777
H	-2.715165	-0.822048	-0.986531
H	-2.729998	0.922953	-0.851740
H	-4.672102	-0.961443	0.563347
H	-4.692860	0.782287	0.697599
H	1.847548	2.014079	-0.018922
H	-5.121225	-0.784416	-1.904687
H	-5.144113	0.970579	-1.771763
H	-6.382400	0.010975	-0.969691
H	-0.804437	-2.746395	1.536487
H	0.230649	-3.331563	0.234606
H	-1.362282	-2.661755	-0.123037
H	4.522334	-1.160702	-1.694887
H	4.969167	-1.199534	0.016060
H	3.525182	-2.047571	-0.540355
H	5.041447	1.125210	-0.880948
H	3.561753	1.917280	-1.387195
H	4.024079	1.881663	0.329724

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	1.233426
N2	H22	1.011904
N2	C10	1.387738
N2	C11	1.356979
N3	C9	1.348666
N3	C11	1.313331
N4	C15	1.449099
N4	C14	1.448515
N4	C11	1.341100
C5	C7	1.499414
C5	H16	1.092698
C5	C6	1.529566
C5	H17	1.092835
C6	C8	1.522367
C6	H19	1.094414
C6	H18	1.094926
C7	C9	1.376140
C7	C10	1.425228
C8	H21	1.094213
C8	C12	1.520860
C8	H20	1.094340
C9	C13	1.497992
C12	H24	1.091679
C12	H25	1.090776
C12	H23	1.091673
C13	H28	1.090773
C13	H26	1.091443
C13	H27	1.087211
C14	H30	1.090529
C14	H29	1.090435
C14	H31	1.083054
C15	H32	1.085805
C15	H33	1.091934
C15	H34	1.091997

Solvation input


CPCM Dielectric	-0.03447857Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-670.20770082	Eh
Nuclear Repulsion	1024.74912307	Eh
Electronic Energy	-1694.95682388	Eh
One Electron Energy	-2942.36799574	Eh
Two Electron Energy	1247.41117185	Eh
Potential Energy	-1337.36549800	Eh
Kinetic Energy	667.15779719	Eh
Virial Ratio	2.00457149
Dispersion correction	-0.013006481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.97485	12.63739	2.66255
y	-5.81176	4.85723	-0.95453
z	-4.37323	3.65006	-0.72317
μ [Debye]			7.42068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20770082	Eh
Final Single Point Energy	-670.2207073
CPCM Dielectric	-0.03447857	Eh
Nuclear Repulsion	1024.74912307	Eh
Dispersion correction	-0.013006481	Eh

Report data

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