dimethirimol_CONF9_octanol

Title:	dimethirimol_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380665
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_octanol
O	-0.595186	2.324549	1.002625
N	1.202430	1.173521	0.286363
N	1.228919	-1.133353	0.057174
N	3.107223	0.101473	-0.471659
C	-2.207768	-0.017191	1.275255
C	-3.184494	0.363952	0.157662
C	-0.771964	-0.039927	0.835677
C	-3.250017	-0.644291	-0.981322
C	-0.055908	-1.158654	0.483503
C	-0.110356	1.229205	0.732082
C	1.837188	0.019442	-0.040795
C	-4.197135	-0.212660	-2.090594
C	-0.615646	-2.546029	0.532392
C	3.861303	-1.086262	-0.811156
C	3.793146	1.372012	-0.567260
H	-2.499679	-0.982828	1.691075
H	-2.319737	0.697585	2.093839
H	-2.912899	1.346726	-0.239166
H	-4.182767	0.479478	0.592539
H	-2.250920	-0.793639	-1.401054
H	-3.563683	-1.617265	-0.589734
H	1.673074	2.065943	0.212482
H	-4.228946	-0.945254	-2.898832
H	-3.888052	0.740411	-2.525308
H	-5.217402	-0.087667	-1.721775
H	-0.545412	-3.008295	-0.453744
H	-1.651135	-2.597414	0.853556
H	-0.019538	-3.160863	1.209639
H	3.237293	-1.967440	-0.714315
H	4.220709	-1.027101	-1.839695
H	4.722936	-1.196782	-0.150131
H	3.896929	1.864442	0.402846
H	4.796133	1.198406	-0.947173
H	3.302625	2.057914	-1.261978

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	1.228020
N2	H22	1.011623
N2	C10	1.387506
N2	C11	1.357147
N3	C11	1.307106
N3	C9	1.353949
N4	C15	1.447031
N4	C11	1.343638
N4	C14	1.447277
C5	C7	1.501759
C5	H17	1.092484
C5	C6	1.532409
C5	H16	1.091134
C6	H18	1.094112
C6	H19	1.094995
C6	C8	1.522541
C7	C9	1.374159
C7	C10	1.434975
C8	H21	1.094717
C8	H20	1.093926
C8	C12	1.521125
C9	C13	1.496832
C12	H25	1.092060
C12	H23	1.091309
C12	H24	1.092178
C13	H26	1.091369
C13	H27	1.085368
C13	H28	1.091801
C14	H30	1.091130
C14	H29	1.084085
C14	H31	1.091595
C15	H33	1.086488
C15	H34	1.092568
C15	H32	1.092870

Solvation input


CPCM Dielectric	-0.02711172Eh
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	-670.21404578	Eh
Nuclear Repulsion	1043.58811889	Eh
Electronic Energy	-1713.80216467	Eh
One Electron Energy	-2979.98425871	Eh
Two Electron Energy	1266.18209404	Eh
Potential Energy	-1337.36957655	Eh
Kinetic Energy	667.15553077	Eh
Virial Ratio	2.00458441
Dispersion correction	-0.013882668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.09382	9.54751	2.45369
y	-6.42806	5.65862	-0.76944
z	-7.26566	6.36020	-0.90547
μ [Debye]			6.92961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.21404578	Eh
Final Single Point Energy	-670.22792845
CPCM Dielectric	-0.02711172	Eh
Nuclear Repulsion	1043.58811889	Eh
Dispersion correction	-0.013882668	Eh

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