dimethirimol_CONF7_octanol

Title:	dimethirimol_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380666
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_CONF7_octanol
O	-0.554140	2.555362	0.361507
N	1.232423	1.231351	0.005663
N	1.200782	-1.070220	0.299068
N	3.139032	-0.013340	-0.389370
C	-2.271010	0.330434	0.983756
C	-3.152326	0.648767	-0.231917
C	-0.810770	0.210277	0.655904
C	-3.231084	-0.465961	-1.271312
C	-0.105723	-0.970861	0.629798
C	-0.101288	1.413282	0.347507
C	1.847917	0.023519	-0.022279
C	-4.105924	-1.638131	-0.848462
C	-0.753880	-2.276375	0.980966
C	3.883526	-1.254000	-0.408311
C	3.856721	1.193486	-0.741739
H	-2.627425	-0.581862	1.465424
H	-2.409797	1.124404	1.722575
H	-2.783590	1.562297	-0.702183
H	-4.162550	0.880507	0.121521
H	-3.627182	-0.053932	-2.203833
H	-2.222374	-0.818423	-1.510583
H	1.737909	2.076044	-0.226388
H	-5.144141	-1.325224	-0.718475
H	-3.782393	-2.080695	0.095447
H	-4.095584	-2.431935	-1.597290
H	-1.200978	-2.249507	1.975837
H	-0.021748	-3.080319	0.959353
H	-1.550717	-2.527205	0.279250
H	4.717709	-1.209911	0.294185
H	3.242052	-2.082789	-0.131556
H	4.282970	-1.441863	-1.406111
H	3.930089	1.893861	0.094111
H	4.870240	0.925376	-1.026210
H	3.408863	1.706470	-1.596298

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	1.228665
N2	C11	1.355903
N2	H22	1.011370
N2	C10	1.388791
N3	C11	1.310844
N3	C9	1.351373
N4	C11	1.342793
N4	C14	1.447020
N4	C15	1.447643
C5	H16	1.091476
C5	C7	1.501408
C5	H17	1.093391
C5	C6	1.534899
C6	H19	1.095068
C6	H18	1.091629
C6	C8	1.526160
C7	C10	1.430278
C7	C9	1.375812
C8	H20	1.093735
C8	H21	1.094978
C8	C12	1.522541
C9	C13	1.499264
C12	H24	1.091558
C12	H25	1.091318
C12	H23	1.092109
C13	H26	1.091048
C13	H28	1.090995
C13	H27	1.087571
C14	H29	1.091470
C14	H31	1.091079
C14	H30	1.083962
C15	H33	1.086291
C15	H34	1.092703
C15	H32	1.092956

Solvation input


CPCM Dielectric	-0.02718035Eh
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	-670.21237754	Eh
Nuclear Repulsion	1048.29165576	Eh
Electronic Energy	-1718.50403331	Eh
One Electron Energy	-2989.36486408	Eh
Two Electron Energy	1270.86083078	Eh
Potential Energy	-1337.36310737	Eh
Kinetic Energy	667.15072983	Eh
Virial Ratio	2.00458914
Dispersion correction	-0.014367311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.15302	9.62849	2.47547
y	-9.05021	8.07604	-0.97417
z	-3.96666	3.33257	-0.63409
μ [Debye]			6.95125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.21237754	Eh
Final Single Point Energy	-670.22674485
CPCM Dielectric	-0.02718035	Eh
Nuclear Repulsion	1048.29165576	Eh
Dispersion correction	-0.014367311	Eh

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