tebuconazole_CONF68_water

Title:	tebuconazole_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433580
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_CONF68_water
Cl	4.826400	4.557922	-0.740262
O	-1.079643	-0.851400	1.728293
N	-1.901743	-3.163337	0.055948
N	-1.943156	-3.548154	1.335668
N	-3.347385	-4.786202	0.108389
C	-1.338837	-0.719270	0.342269
C	-2.793352	-0.161726	0.108661
C	-0.289192	0.282049	-0.173979
C	-1.064275	-2.062077	-0.366809
C	-3.852858	-0.911149	0.930250
C	-2.869618	1.306517	0.551304
C	-3.193448	-0.234146	-1.367825
C	1.170835	-0.186777	-0.119514
C	2.107288	0.977569	-0.276869
C	-2.743387	-3.906189	-0.658117
C	2.699052	1.270867	-1.501227
C	2.373985	1.819677	0.801391
C	-2.825600	-4.517008	1.316699
C	3.535779	2.368182	-1.654528
C	3.206270	2.919876	0.670087
C	3.781484	3.184926	-0.563577
H	-0.371260	1.183623	0.435159
H	-0.524490	0.583875	-1.196957
H	-1.174541	-1.965047	-1.445223
H	-0.033714	-2.361668	-0.179039
H	-4.817973	-0.420502	0.791739
H	-3.642588	-0.889436	1.999959
H	-3.999957	-1.947554	0.632171
H	-3.906126	1.645567	0.514595
H	-2.298100	1.974440	-0.092779
H	-2.521101	1.445292	1.575895
H	-2.470772	0.253022	-2.024421
H	-3.326337	-1.257616	-1.722342
H	-4.149824	0.270829	-1.517230
H	1.375930	-0.913598	-0.906949
H	1.368037	-0.683838	0.832693
H	-1.464128	-1.681710	2.043034
H	-2.876467	-3.786638	-1.721627
H	2.511208	0.633004	-2.356340
H	1.926829	1.613968	1.766849
H	-3.094973	-5.053246	2.213003
H	3.988931	2.577940	-2.613938
H	3.403338	3.559453	1.519837

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	1.734412
O2	C6	1.416228
O2	H37	0.967629
N3	C15	1.330444
N3	N4	1.336968
N3	C9	1.446668
N4	C18	1.310628
N5	C15	1.314065
N5	C18	1.343405
C6	C8	1.539775
C6	C9	1.543148
C6	C7	1.575132
C7	C10	1.535968
C7	C12	1.531448
C7	C11	1.535411
C8	C13	1.534419
C8	H23	1.092222
C8	H22	1.091155
C9	H25	1.089527
C9	H24	1.088370
C10	H26	1.091497
C10	H27	1.090395
C10	H28	1.088405
C11	H29	1.091170
C11	H31	1.091105
C11	H30	1.089769
C12	H34	1.091777
C12	H32	1.091197
C12	H33	1.091253
C13	C14	1.502467
C13	H36	1.092088
C13	H35	1.091048
C14	C16	1.391137
C14	C17	1.393886
C15	H38	1.078451
C16	C19	1.388421
C16	H39	1.083223
C17	C20	1.385777
C17	H40	1.083685
C18	H41	1.078644
C19	C21	1.384780
C19	H42	1.081579
C20	H43	1.081651
C20	C21	1.386741

Solvation input


CPCM Dielectric	-0.03018746Eh
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	-1322.73100367	Eh
Nuclear Repulsion	1803.53159581	Eh
Electronic Energy	-3126.26259948	Eh
One Electron Energy	-5388.45252867	Eh
Two Electron Energy	2262.18992919	Eh
Potential Energy	-2640.91998431	Eh
Kinetic Energy	1318.18898064	Eh
Virial Ratio	2.00344565
Dispersion correction	-0.023284340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.11958	30.63566	-0.48391
y	-11.01865	10.69459	-0.32406
z	-0.17089	-1.27092	-1.44182
μ [Debye]			3.95249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73100367	Eh
Final Single Point Energy	-1322.75428801
CPCM Dielectric	-0.03018746	Eh
Nuclear Repulsion	1803.53159581	Eh
Dispersion correction	-0.023284340	Eh

Report data

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