dimethirimol_CONF5_water

Title:	dimethirimol_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380661
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_CONF5_water
O	-0.483480	2.269661	-0.929232
N	1.381504	1.098071	-0.442618
N	1.369503	-1.150987	0.145769
N	3.362292	0.019721	0.055548
C	-2.195423	-0.023977	-0.484417
C	-2.875242	0.412236	0.816165
C	-0.700024	-0.031139	-0.375500
C	-4.398581	0.431632	0.741456
C	0.028782	-1.136827	-0.001275
C	0.006485	1.184606	-0.606744
C	2.028734	-0.036640	-0.075445
C	-5.025307	-0.947942	0.595621
C	-0.652867	-2.442487	0.271513
C	4.093871	1.245878	-0.194215
C	4.136587	-1.140904	0.444959
H	-2.503858	0.650765	-1.287204
H	-2.549225	-1.014447	-0.776326
H	-2.513985	1.409899	1.079676
H	-2.561059	-0.250258	1.629889
H	-4.788143	0.903886	1.647069
H	-4.713382	1.069053	-0.090661
H	1.897189	1.953070	-0.605279
H	-6.114505	-0.889372	0.605734
H	-4.725871	-1.604229	1.415573
H	-4.739202	-1.436472	-0.336733
H	-1.438098	-2.336625	1.021394
H	0.060078	-3.182121	0.627088
H	-1.126162	-2.835531	-0.630174
H	3.795429	2.049928	0.481545
H	5.150060	1.059734	-0.024827
H	3.986724	1.588525	-1.225657
H	4.678766	-0.942408	1.370051
H	3.487973	-1.993989	0.601706
H	4.860359	-1.392599	-0.330895

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	1.233454
N2	H22	1.011639
N2	C10	1.387481
N2	C11	1.356942
N3	C11	1.313503
N3	C9	1.348835
N4	C14	1.449500
N4	C15	1.448525
N4	C11	1.341161
C5	C7	1.499377
C5	H16	1.093104
C5	C6	1.530996
C5	H17	1.091521
C6	H19	1.095334
C6	C8	1.525293
C6	H18	1.093287
C7	C9	1.376135
C7	C10	1.425014
C8	H20	1.093123
C8	H21	1.094451
C8	C12	1.522261
C9	C13	1.497934
C12	H24	1.092106
C12	H23	1.090819
C12	H25	1.090780
C13	H28	1.091573
C13	H26	1.090924
C13	H27	1.087098
C14	H30	1.085761
C14	H29	1.091886
C14	H31	1.092136
C15	H33	1.083062
C15	H32	1.090483
C15	H34	1.090480

Solvation input


CPCM Dielectric	-0.03443430Eh
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	-670.20654755	Eh
Nuclear Repulsion	1030.40230030	Eh
Electronic Energy	-1700.60884784	Eh
One Electron Energy	-2953.66138815	Eh
Two Electron Energy	1253.05254031	Eh
Potential Energy	-1337.36222647	Eh
Kinetic Energy	667.15567892	Eh
Virial Ratio	2.00457295
Dispersion correction	-0.013478645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32860	12.02790	2.69930
y	-6.60781	5.69740	-0.91041
z	4.78898	-4.22304	0.56594
μ [Debye]			7.38232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20654755	Eh
Final Single Point Energy	-670.22002619
CPCM Dielectric	-0.0344343	Eh
Nuclear Repulsion	1030.4023003	Eh
Dispersion correction	-0.013478645	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License