dimethirimol_CONF1_water

Title:	dimethirimol_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380664
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_CONF1_water
O	-0.860779	2.007089	-1.040463
N	1.058760	1.054648	-0.362011
N	1.313179	-1.221262	0.015418
N	3.094941	0.219976	0.335613
C	-2.296790	-0.530700	-0.955292
C	-3.163660	-0.851742	0.268054
C	-0.836399	-0.345186	-0.650116
C	-3.127290	0.186806	1.383803
C	0.010155	-1.375322	-0.305726
C	-0.281928	0.970730	-0.706750
C	1.816909	-0.010336	-0.000968
C	-3.743811	1.526891	1.010310
C	-0.465953	-2.792725	-0.245768
C	3.992767	-0.859712	0.689879
C	3.657019	1.554978	0.287246
H	-2.674205	0.368996	-1.442321
H	-2.429891	-1.332809	-1.686931
H	-2.862358	-1.818574	0.678870
H	-4.197395	-0.980753	-0.068393
H	-3.660624	-0.219855	2.247325
H	-2.094887	0.334967	1.715128
H	1.458876	1.983138	-0.396116
H	-3.755281	2.204722	1.865330
H	-4.776669	1.407102	0.675928
H	-3.191372	2.022245	0.212615
H	-1.287063	-2.991704	-0.931696
H	-0.815398	-3.033519	0.760453
H	0.349943	-3.476250	-0.473927
H	4.424953	-0.681486	1.674692
H	3.461287	-1.803433	0.712782
H	4.805532	-0.936673	-0.033762
H	3.661628	1.968003	-0.724038
H	3.134065	2.245752	0.951494
H	4.688665	1.509389	0.622548

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	1.233075
N2	H22	1.011607
N2	C10	1.386842
N2	C11	1.356220
N3	C11	1.311623
N3	C9	1.350829
N4	C15	1.449311
N4	C14	1.448213
N4	C11	1.341528
C5	H17	1.093796
C5	C7	1.503426
C5	C6	1.533332
C5	H16	1.090455
C6	H19	1.094737
C6	H18	1.092848
C6	C8	1.524730
C7	C9	1.377112
C7	C10	1.429084
C8	H20	1.093384
C8	C12	1.521651
C8	H21	1.094342
C9	C13	1.496431
C12	H23	1.091167
C12	H25	1.089441
C12	H24	1.092225
C13	H28	1.088554
C13	H26	1.088261
C13	H27	1.092050
C14	H29	1.090140
C14	H30	1.083330
C14	H31	1.090947
C15	H34	1.085725
C15	H33	1.091730
C15	H32	1.092386

Solvation input


CPCM Dielectric	-0.03257346Eh
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	-670.20481883	Eh
Nuclear Repulsion	1052.96625877	Eh
Electronic Energy	-1723.17107760	Eh
One Electron Energy	-2998.87398102	Eh
Two Electron Energy	1275.70290343	Eh
Potential Energy	-1337.35969882	Eh
Kinetic Energy	667.15488000	Eh
Virial Ratio	2.00457156
Dispersion correction	-0.014380338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70068	8.41214	2.71145
y	-2.93778	2.31482	-0.62296
z	6.04388	-5.13715	0.90673
μ [Debye]			7.43762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20481883	Eh
Final Single Point Energy	-670.21919916
CPCM Dielectric	-0.03257346	Eh
Nuclear Repulsion	1052.96625877	Eh
Dispersion correction	-0.014380338	Eh

Report data

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