dimethirimol_CONF1_octanol

Title:	dimethirimol_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380669
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_octanol
O	-0.867082	2.001991	-1.035910
N	1.059525	1.054422	-0.371100
N	1.319361	-1.219420	0.005349
N	3.100680	0.221163	0.319155
C	-2.297128	-0.533711	-0.953173
C	-3.171132	-0.850227	0.266824
C	-0.835933	-0.351213	-0.649097
C	-3.139076	0.184609	1.387213
C	0.014023	-1.378402	-0.309985
C	-0.285437	0.969999	-0.711673
C	1.819668	-0.009108	-0.012732
C	-3.736660	1.534587	1.015966
C	-0.455115	-2.798330	-0.243049
C	3.989389	-0.858337	0.689036
C	3.658256	1.556467	0.285157
H	-2.668481	0.367588	-1.442688
H	-2.432237	-1.336727	-1.683805
H	-2.876197	-1.818756	0.678799
H	-4.203603	-0.975127	-0.075892
H	-3.689389	-0.221829	2.240625
H	-2.110276	0.320177	1.734535
H	1.455178	1.984303	-0.409953
H	-3.748355	2.205066	1.877288
H	-4.768119	1.430381	0.671668
H	-3.170096	2.030814	0.228856
H	-1.265183	-3.006387	-0.939994
H	-0.818001	-3.035452	0.759956
H	0.368443	-3.478098	-0.455124
H	4.405407	-0.682385	1.682055
H	3.452491	-1.800012	0.702203
H	4.814665	-0.938500	-0.021011
H	3.659484	1.983291	-0.721213
H	3.136067	2.239649	0.959121
H	4.691787	1.510913	0.615808

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	1.228189
N2	H22	1.011301
N2	C10	1.389978
N2	C11	1.355486
N3	C11	1.309767
N3	C9	1.352264
N4	C15	1.447440
N4	C14	1.446353
N4	C11	1.343192
C5	H17	1.094035
C5	C7	1.503615
C5	C6	1.533772
C5	H16	1.090811
C6	H19	1.095012
C6	H18	1.093050
C6	C8	1.525511
C7	C9	1.375696
C7	C10	1.432677
C8	H20	1.093777
C8	C12	1.522292
C8	H21	1.094276
C9	C13	1.496919
C12	H23	1.091583
C12	H25	1.089393
C12	H24	1.092386
C13	H28	1.088719
C13	H26	1.088683
C13	H27	1.092672
C14	H29	1.090925
C14	H30	1.084059
C14	H31	1.091638
C15	H34	1.086090
C15	H33	1.092541
C15	H32	1.093143

Solvation input


CPCM Dielectric	-0.02612314Eh
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	-670.21227291	Eh
Nuclear Repulsion	1052.51183802	Eh
Electronic Energy	-1722.72411093	Eh
One Electron Energy	-2997.91344117	Eh
Two Electron Energy	1275.18933024	Eh
Potential Energy	-1337.36374904	Eh
Kinetic Energy	667.15147613	Eh
Virial Ratio	2.00458786
Dispersion correction	-0.014374873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.71240	8.28436	2.57196
y	-2.91847	2.40647	-0.51201
z	6.12569	-5.29355	0.83214
μ [Debye]			6.99323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.21227291	Eh
Final Single Point Energy	-670.22664778
CPCM Dielectric	-0.02612314	Eh
Nuclear Repulsion	1052.51183802	Eh
Dispersion correction	-0.014374873	Eh

Report data

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