tebuconazole_CONF109_water

Title:	tebuconazole_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206425
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_CONF109_water
Cl	4.676484	3.699255	-0.688557
O	-1.947681	-0.536613	1.796799
N	-1.486509	-2.859646	0.065829
N	-0.856276	-3.297306	-1.026875
N	0.030071	-4.228524	0.811295
C	-2.152551	-0.466158	0.396737
C	-3.341080	0.514564	0.081156
C	-0.869145	0.004063	-0.323007
C	-2.556419	-1.889873	-0.006549
C	-4.672333	-0.047044	0.594419
C	-3.118913	1.862246	0.780619
C	-3.474734	0.771445	-1.423063
C	0.477875	-0.521736	0.209023
C	1.560385	0.497747	-0.006273
C	-0.945720	-3.417628	1.148320
C	1.792357	1.487226	0.946733
C	2.314030	0.522427	-1.175774
C	0.040787	-4.109691	-0.529075
C	2.746248	2.473169	0.748551
C	3.272682	1.501991	-1.395491
C	3.479680	2.471348	-0.427768
H	-0.838854	1.094502	-0.265977
H	-0.944852	-0.222207	-1.388407
H	-3.358121	-2.243992	0.640114
H	-2.927621	-1.913761	-1.027848
H	-5.451175	0.711633	0.497363
H	-4.621546	-0.326216	1.647844
H	-5.011867	-0.915955	0.028592
H	-3.161286	1.780966	1.868227
H	-3.909680	2.556169	0.490926
H	-2.174407	2.338676	0.513290
H	-4.354299	1.390220	-1.611028
H	-2.617729	1.303474	-1.836762
H	-3.606057	-0.146773	-1.998868
H	0.755530	-1.448060	-0.293400
H	0.413098	-0.746643	1.274202
H	-1.578303	0.298407	2.104645
H	-1.295827	-3.225532	2.149212
H	1.219828	1.490727	1.867084
H	2.156351	-0.234837	-1.934292
H	0.727462	-4.648177	-1.163242
H	2.913695	3.229693	1.503208
H	3.849195	1.504806	-2.310596

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	1.734389
O2	C6	1.416725
O2	H37	0.963570
N3	C9	1.445824
N3	N4	1.335194
N3	C15	1.332510
N4	C18	1.308624
N5	C18	1.345670
N5	C15	1.312748
C6	C7	1.572898
C6	C8	1.544756
C6	C9	1.533856
C7	C11	1.534553
C7	C10	1.533322
C7	C12	1.531837
C8	C13	1.540774
C8	H22	1.092349
C8	H23	1.091791
C9	H24	1.089174
C9	H25	1.086928
C10	H26	1.091607
C10	H28	1.091077
C10	H27	1.090972
C11	H29	1.091464
C11	H30	1.091221
C11	H31	1.091120
C12	H34	1.091752
C12	H32	1.091718
C12	H33	1.090257
C13	C14	1.502507
C13	H36	1.090590
C13	H35	1.089769
C14	C16	1.393234
C14	C17	1.391518
C15	H38	1.077618
C16	C19	1.386098
C16	H39	1.083904
C17	C20	1.388105
C17	H40	1.083356
C18	H41	1.078730
C19	C21	1.386237
C19	H42	1.081607
C20	C21	1.385276
C20	H43	1.081569

Solvation input


CPCM Dielectric	-0.02938709Eh
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	-1322.72847083	Eh
Nuclear Repulsion	1837.48179138	Eh
Electronic Energy	-3160.21026221	Eh
One Electron Energy	-5456.37278079	Eh
Two Electron Energy	2296.16251858	Eh
Potential Energy	-2640.92852232	Eh
Kinetic Energy	1318.20005148	Eh
Virial Ratio	2.00343531
Dispersion correction	-0.023888524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.21565	36.16164	-2.05402
y	-3.41602	4.52188	1.10586
z	1.75700	-1.57827	0.17873
μ [Debye]			5.94686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72847083	Eh
Final Single Point Energy	-1322.75235936
CPCM Dielectric	-0.02938709	Eh
Nuclear Repulsion	1837.48179138	Eh
Dispersion correction	-0.023888524	Eh

Report data

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