dimethirimol_CONF9_water

Title:	dimethirimol_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380659
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_CONF9_water
O	-0.586139	2.323391	1.002816
N	1.206296	1.164240	0.288765
N	1.228833	-1.145883	0.054982
N	3.106249	0.097396	-0.475132
C	-2.204595	-0.012707	1.272747
C	-3.181046	0.366870	0.154253
C	-0.768842	-0.041068	0.832359
C	-3.246870	-0.646299	-0.980422
C	-0.056536	-1.164178	0.480370
C	-0.103046	1.221725	0.732906
C	1.839166	0.008843	-0.042253
C	-4.198744	-0.217993	-2.087369
C	-0.633346	-2.544045	0.531439
C	3.876732	-1.080220	-0.814937
C	3.785286	1.374682	-0.563356
H	-2.500538	-0.974750	1.692061
H	-2.313043	0.707170	2.086796
H	-2.908842	1.347134	-0.247355
H	-4.178584	0.482503	0.589296
H	-2.248517	-0.795542	-1.401323
H	-3.559585	-1.616837	-0.583416
H	1.684612	2.052422	0.214201
H	-4.230938	-0.952219	-2.893227
H	-3.892990	0.735043	-2.522956
H	-5.216777	-0.095625	-1.713169
H	-0.577785	-3.007015	-0.454392
H	-1.667802	-2.575534	0.856973
H	-0.046208	-3.167078	1.207709
H	3.267098	-1.970998	-0.726615
H	4.241344	-1.009283	-1.839979
H	4.736584	-1.179642	-0.151109
H	3.883879	1.859747	0.410169
H	4.788160	1.208714	-0.944531
H	3.287793	2.059182	-1.253280

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	1.232842
N2	H22	1.011540
N2	C10	1.383814
N2	C11	1.358322
N3	C11	1.309715
N3	C9	1.354054
N4	C15	1.449253
N4	C11	1.341911
N4	C14	1.447719
C5	C7	1.502043
C5	H17	1.092090
C5	C6	1.532503
C5	H16	1.090382
C6	H18	1.093756
C6	H19	1.094402
C6	C8	1.522607
C7	C9	1.375737
C7	C10	1.431021
C8	H21	1.094234
C8	H20	1.093682
C8	C12	1.521460
C9	C13	1.496446
C12	H25	1.091508
C12	H23	1.090656
C12	H24	1.091558
C13	H26	1.090546
C13	H27	1.084925
C13	H28	1.090982
C14	H30	1.090268
C14	H29	1.083023
C14	H31	1.090824
C15	H33	1.085632
C15	H34	1.091803
C15	H32	1.092135

Solvation input


CPCM Dielectric	-0.03390616Eh
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	-670.20669957	Eh
Nuclear Repulsion	1043.73234924	Eh
Electronic Energy	-1713.93904881	Eh
One Electron Energy	-2980.31189181	Eh
Two Electron Energy	1266.37284300	Eh
Potential Energy	-1337.36560962	Eh
Kinetic Energy	667.15891005	Eh
Virial Ratio	2.00456831
Dispersion correction	-0.013873172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13789	9.72844	2.59055
y	-6.34640	5.45724	-0.88916
z	-7.24120	6.27498	-0.96622
μ [Debye]			7.38221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20669957	Eh
Final Single Point Energy	-670.22057274
CPCM Dielectric	-0.03390616	Eh
Nuclear Repulsion	1043.73234924	Eh
Dispersion correction	-0.013873172	Eh

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