tebuconazole_CONF98_water

Title:	tebuconazole_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433573
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_CONF98_water
Cl	5.454366	1.845105	-0.573514
O	-2.222069	-0.330963	1.729285
N	-1.311243	-2.657862	0.092458
N	-0.771602	-2.795407	1.308888
N	0.531907	-3.764597	-0.232598
C	-2.321680	-0.382749	0.319189
C	-3.611111	0.410797	-0.075990
C	-1.014686	0.136028	-0.318534
C	-2.500478	-1.861526	-0.115712
C	-3.688040	1.769075	0.632992
C	-3.660759	0.655636	-1.586356
C	-4.876078	-0.361112	0.331619
C	-0.525595	1.533671	0.080250
C	0.965400	1.645269	-0.082310
C	-0.518281	-3.227966	-0.811282
C	1.537643	2.375139	-1.117948
C	1.815594	0.982168	0.802448
C	0.328040	-3.463936	1.060856
C	2.916007	2.445080	-1.276830
C	3.192090	1.037704	0.661771
C	3.732044	1.771650	-0.384264
H	-1.071601	0.061386	-1.407541
H	-0.221622	-0.558511	-0.029411
H	-3.310261	-2.325647	0.443955
H	-2.741235	-1.937046	-1.174438
H	-2.851397	2.425127	0.406585
H	-3.753366	1.667813	1.715938
H	-4.590416	2.288304	0.303525
H	-2.875773	1.333744	-1.924681
H	-4.615417	1.112703	-1.853919
H	-3.578260	-0.263982	-2.168620
H	-5.041059	-1.261844	-0.260652
H	-4.860153	-0.645181	1.384915
H	-5.751926	0.272915	0.181897
H	-0.782340	1.730432	1.122750
H	-1.010665	2.304137	-0.519724
H	-1.575717	-0.993783	2.012752
H	-0.743293	-3.235069	-1.866026
H	0.902637	2.902562	-1.819197
H	1.398609	0.408834	1.622602
H	1.006627	-3.748883	1.849202
H	3.342142	3.018919	-2.088544
H	3.833111	0.516772	1.360042

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	1.734245
O2	H37	0.968222
O2	C6	1.414558
N3	C9	1.446294
N3	C15	1.330621
N3	N4	1.337846
N4	C18	1.310597
N5	C18	1.343496
N5	C15	1.313675
C6	C8	1.544038
C6	C9	1.551737
C6	C7	1.564773
C7	C11	1.530887
C7	C10	1.534110
C7	C12	1.536922
C8	H23	1.093127
C8	C13	1.533507
C8	H22	1.093045
C9	H25	1.088379
C9	H24	1.088294
C10	H26	1.087031
C10	H28	1.091984
C10	H27	1.089630
C11	H31	1.091574
C11	H30	1.091729
C11	H29	1.091099
C12	H33	1.091046
C12	H32	1.090560
C12	H34	1.091566
C13	H36	1.090358
C13	C14	1.503977
C13	H35	1.091531
C14	C16	1.390222
C14	C17	1.394751
C15	H38	1.078502
C16	C19	1.389253
C16	H39	1.083124
C17	C20	1.384780
C17	H40	1.084085
C18	H41	1.078501
C19	H42	1.081555
C19	C21	1.384232
C20	C21	1.387233
C20	H43	1.081601

Solvation input


CPCM Dielectric	-0.02977410Eh
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	-1322.72886709	Eh
Nuclear Repulsion	1840.71790711	Eh
Electronic Energy	-3163.44677420	Eh
One Electron Energy	-5463.01059625	Eh
Two Electron Energy	2299.56382205	Eh
Potential Energy	-2640.92273318	Eh
Kinetic Energy	1318.19386609	Eh
Virial Ratio	2.00344031
Dispersion correction	-0.023531246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.72664	41.67968	-2.04696
y	2.11745	-1.99238	0.12507
z	-1.63842	0.37368	-1.26473
μ [Debye]			6.12421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72886709	Eh
Final Single Point Energy	-1322.75239833
CPCM Dielectric	-0.0297741	Eh
Nuclear Repulsion	1840.71790711	Eh
Dispersion correction	-0.023531246	Eh

Report data

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