tebuconazole_CONF7_water

Title:	tebuconazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433579
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF7_water
Cl	4.010173	3.680516	1.144904
O	-0.692225	-0.601283	1.178747
N	-1.423083	-2.936684	-0.312925
N	-1.367873	-3.338743	-1.586137
N	0.166681	-4.420986	-0.358591
C	-1.661424	-0.498303	0.152808
C	-2.730550	0.583316	0.534858
C	-1.019425	-0.186057	-1.224597
C	-2.316142	-1.887122	0.127438
C	-3.497665	0.180252	1.799307
C	-2.034189	1.919390	0.823278
C	-3.742136	0.797353	-0.595169
C	0.474132	-0.506331	-1.373491
C	1.374998	0.524899	-0.742476
C	-0.500858	-3.581846	0.399030
C	2.226910	0.210359	0.313288
C	1.371040	1.840034	-1.207672
C	-0.403419	-4.222837	-1.560664
C	3.041243	1.171089	0.898852
C	2.176589	2.812960	-0.639016
C	3.005181	2.468563	0.418241
H	-1.152632	0.868043	-1.471494
H	-1.571267	-0.720255	-1.999475
H	-2.663547	-2.161044	1.122479
H	-3.177175	-1.904936	-0.536302
H	-4.109269	1.016341	2.142185
H	-2.828247	-0.087802	2.617180
H	-4.178169	-0.655548	1.630617
H	-1.417811	2.273214	-0.005307
H	-1.405423	1.879052	1.714616
H	-2.783748	2.690179	1.008676
H	-4.491204	1.527047	-0.281930
H	-3.283513	1.184107	-1.505524
H	-4.280755	-0.114679	-0.857330
H	0.691755	-0.542096	-2.443499
H	0.721630	-1.493260	-0.982880
H	-0.148070	0.192640	1.193643
H	-0.362817	-3.432159	1.457241
H	2.262366	-0.802908	0.694248
H	0.729574	2.118653	-2.035444
H	-0.107749	-4.757588	-2.449752
H	3.690202	0.904169	1.721867
H	2.156479	3.825622	-1.018404

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.734035
O2	H37	0.962622
O2	C6	1.415098
N3	C9	1.446739
N3	N4	1.336326
N3	C15	1.331771
N4	C18	1.308603
N5	C15	1.312918
N5	C18	1.345086
C6	C8	1.551420
C6	C9	1.535616
C6	C7	1.568086
C7	C10	1.532892
C7	C11	1.534014
C7	C12	1.531692
C8	C13	1.534750
C8	H23	1.091024
C8	H22	1.090793
C9	H24	1.088958
C9	H25	1.087311
C10	H26	1.091178
C10	H27	1.090362
C10	H28	1.090919
C11	H30	1.091539
C11	H31	1.091021
C11	H29	1.091635
C12	H33	1.090257
C12	H32	1.091639
C12	H34	1.091165
C13	H35	1.092500
C13	H36	1.089890
C13	C14	1.507705
C14	C16	1.392597
C14	C17	1.394992
C15	H38	1.077623
C16	C19	1.388894
C16	H39	1.083096
C17	H40	1.083658
C17	C20	1.385231
C18	H41	1.078822
C19	H42	1.081549
C19	C21	1.384098
C20	H43	1.081584
C20	C21	1.386711

Solvation input


CPCM Dielectric	-0.02622874Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.72773286	Eh
Nuclear Repulsion	1883.34104338	Eh
Electronic Energy	-3206.06877624	Eh
One Electron Energy	-5548.07360255	Eh
Two Electron Energy	2342.00482632	Eh
Potential Energy	-2640.93223792	Eh
Kinetic Energy	1318.20450506	Eh
Virial Ratio	2.00343136
Dispersion correction	-0.025600632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.37884	30.76065	-1.61819
y	-2.83478	4.01233	1.17755
z	-2.11308	2.12872	0.01564
μ [Debye]			5.08702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72773286	Eh
Final Single Point Energy	-1322.75333349
CPCM Dielectric	-0.02622874	Eh
Nuclear Repulsion	1883.34104338	Eh
Dispersion correction	-0.025600632	Eh

Report data

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