tebuconazole_CONF153_octanol

Title:	tebuconazole_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433652
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_CONF153_octanol
Cl	5.085399	2.624007	-1.590040
O	-2.374450	-0.214637	1.809739
N	-1.284739	-2.566827	0.466852
N	-0.247629	-2.828619	-0.332369
N	0.094391	-3.708226	1.695993
C	-2.365208	-0.309848	0.400665
C	-3.604492	0.439885	-0.206087
C	-1.038746	0.314924	-0.089094
C	-2.423174	-1.803103	0.012188
C	-4.923868	-0.229874	0.206874
C	-3.652102	1.885094	0.305098
C	-3.545682	0.465122	-1.736692
C	0.115535	0.325689	0.920952
C	1.358580	0.899723	0.301226
C	-1.066729	-3.096152	1.672632
C	1.675799	2.247489	0.444284
C	2.213834	0.101167	-0.454537
C	0.554327	-3.513776	0.445043
C	2.814830	2.787950	-0.135325
C	3.358160	0.620231	-1.040020
C	3.650424	1.964869	-0.872245
H	-1.203025	1.349440	-0.394176
H	-0.716156	-0.202833	-0.995650
H	-3.311535	-2.273416	0.434004
H	-2.473213	-1.928484	-1.067117
H	-5.764076	0.348417	-0.181878
H	-5.063638	-0.273364	1.290594
H	-5.036897	-1.241577	-0.184712
H	-2.797030	2.481462	-0.015974
H	-3.702393	1.939482	1.392736
H	-4.542366	2.381566	-0.085634
H	-4.383780	1.045129	-2.128726
H	-2.633947	0.929816	-2.114736
H	-3.620444	-0.529050	-2.180954
H	0.333334	-0.675636	1.293766
H	-0.161396	0.925138	1.788633
H	-3.212672	-0.550805	2.145031
H	-1.770862	-3.024374	2.486053
H	1.028656	2.893377	1.026059
H	1.985812	-0.949544	-0.588844
H	1.501529	-3.893606	0.094035
H	3.047387	3.836567	-0.006178
H	4.014714	-0.019092	-1.614990

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	1.734602
O2	H37	0.963351
O2	C6	1.412317
N3	C9	1.444309
N3	C15	1.334773
N3	N4	1.335248
N4	C18	1.310322
N5	C15	1.312776
N5	C18	1.346933
C6	C9	1.544048
C6	C7	1.570373
C6	C8	1.545867
C7	C10	1.536186
C7	C12	1.531942
C7	C11	1.533690
C8	H22	1.091002
C8	C13	1.533843
C8	H23	1.092694
C9	H24	1.090096
C9	H25	1.087715
C10	H26	1.091558
C10	H28	1.090714
C10	H27	1.093561
C11	H31	1.091662
C11	H29	1.090821
C11	H30	1.090158
C12	H33	1.090926
C12	H32	1.092020
C12	H34	1.091483
C13	C14	1.502909
C13	H36	1.090367
C13	H35	1.090449
C14	C16	1.391965
C14	C17	1.392957
C15	H38	1.078244
C16	H39	1.083710
C16	C19	1.387601
C17	H40	1.083525
C17	C20	1.386254
C18	H41	1.079198
C19	H42	1.081831
C19	C21	1.385183
C20	C21	1.386224
C20	H43	1.081845

Solvation input


CPCM Dielectric	-0.02872595Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73885733	Eh
Nuclear Repulsion	1841.46850363	Eh
Electronic Energy	-3164.20736096	Eh
One Electron Energy	-5464.75783635	Eh
Two Electron Energy	2300.55047538	Eh
Potential Energy	-2640.90102423	Eh
Kinetic Energy	1318.16216690	Eh
Virial Ratio	2.00347202
Dispersion correction	-0.024151028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.01897	39.80488	-3.21409
y	-1.28449	1.49120	0.20671
z	2.49308	-2.49916	-0.00607
μ [Debye]			8.18645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73885733	Eh
Final Single Point Energy	-1322.76300836
CPCM Dielectric	-0.02872595	Eh
Nuclear Repulsion	1841.46850363	Eh
Dispersion correction	-0.024151028	Eh

Report data

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