tebuconazole_CONF130_water

Title:	tebuconazole_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206418
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF130_water
Cl	4.842712	4.532521	-0.751797
O	-1.145224	-0.935004	1.775375
N	-1.919186	-3.167939	0.096017
N	-2.780213	-3.700321	-0.776726
N	-2.979561	-4.698616	1.221172
C	-1.331141	-0.720294	0.387387
C	-2.770765	-0.153468	0.100879
C	-0.254194	0.266295	-0.116729
C	-1.036858	-2.079199	-0.264853
C	-3.864652	-0.913218	0.865358
C	-2.860138	1.313928	0.551844
C	-3.104786	-0.205265	-1.392590
C	1.200762	-0.201843	0.012271
C	2.139828	0.955581	-0.178210
C	-2.051233	-3.771639	1.276186
C	2.654576	1.267769	-1.432834
C	2.476487	1.778355	0.894324
C	-3.391394	-4.605968	-0.055466
C	3.484509	2.364364	-1.619836
C	3.304544	2.877912	0.729473
C	3.802661	3.161502	-0.532606
H	-0.353085	1.188818	0.459729
H	-0.445946	0.540264	-1.156928
H	-1.055913	-1.997601	-1.348641
H	-0.029227	-2.388031	0.011956
H	-4.035030	-1.921188	0.493440
H	-4.812060	-0.383893	0.745456
H	-3.664425	-0.972338	1.934729
H	-2.573246	1.460543	1.596730
H	-3.891744	1.658083	0.465852
H	-2.252215	1.982769	-0.056864
H	-4.072008	0.269376	-1.570021
H	-2.374225	0.324212	-2.006034
H	-3.180620	-1.226585	-1.766032
H	1.430020	-0.971714	-0.726464
H	1.364265	-0.642734	0.997972
H	-1.295801	-0.105666	2.242031
H	-1.454509	-3.523823	2.137642
H	2.410358	0.646207	-2.285695
H	2.088889	1.559054	1.882043
H	-4.162810	-5.232690	-0.474937
H	3.877007	2.588910	-2.602268
H	3.557065	3.501568	1.576164

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	1.734775
O2	C6	1.416748
O2	H37	0.963454
N3	C9	1.447095
N3	N4	1.336592
N3	C15	1.332175
N4	C18	1.309181
N5	C18	1.344617
N5	C15	1.313052
C6	C7	1.573498
C6	C8	1.545091
C6	C9	1.535787
C7	C11	1.537728
C7	C10	1.535655
C7	C12	1.531242
C8	C13	1.533848
C8	H23	1.092631
C8	H22	1.092306
C9	H25	1.089642
C9	H24	1.087022
C10	H27	1.091853
C10	H28	1.089560
C10	H26	1.087821
C11	H29	1.093430
C11	H30	1.090893
C11	H31	1.089699
C12	H32	1.091918
C12	H33	1.091045
C12	H34	1.090094
C13	C14	1.502584
C13	H36	1.092119
C13	H35	1.091325
C14	C17	1.393063
C14	C16	1.391585
C15	H38	1.076847
C16	C19	1.387905
C16	H39	1.083214
C17	C20	1.386319
C17	H40	1.083473
C18	H41	1.078804
C19	C21	1.385178
C19	H42	1.081503
C20	C21	1.386141
C20	H43	1.081480

Solvation input


CPCM Dielectric	-0.03066392Eh
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	-1322.72835397	Eh
Nuclear Repulsion	1801.35961861	Eh
Electronic Energy	-3124.08797258	Eh
One Electron Energy	-5383.85190402	Eh
Two Electron Energy	2259.76393144	Eh
Potential Energy	-2640.92182658	Eh
Kinetic Energy	1318.19347261	Eh
Virial Ratio	2.00344022
Dispersion correction	-0.023377142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.03406	30.30594	0.27188
y	-9.33547	10.55776	1.22229
z	1.51888	-1.59381	-0.07493
μ [Debye]			3.18843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72835397	Eh
Final Single Point Energy	-1322.75173111
CPCM Dielectric	-0.03066392	Eh
Nuclear Repulsion	1801.35961861	Eh
Dispersion correction	-0.023377142	Eh

Report data

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