tebuconazole_CONF55_water

Title:	tebuconazole_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206374
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_CONF55_water
Cl	5.155695	2.467779	-1.091641
O	-2.449442	-0.666261	1.674191
N	-1.338784	-2.583521	-0.249875
N	-0.891862	-2.855185	0.981817
N	0.526493	-3.664115	-0.548153
C	-2.402823	-0.403557	0.286247
C	-3.653150	0.480990	-0.026333
C	-1.072688	0.295103	-0.120620
C	-2.500597	-1.745044	-0.476777
C	-3.485248	1.867653	0.604104
C	-3.854718	0.657994	-1.534527
C	-4.932667	-0.139209	0.549496
C	-0.265680	0.920220	1.020987
C	1.090264	1.332918	0.523985
C	-0.477260	-3.061474	-1.144331
C	2.126270	0.402162	0.471577
C	1.339061	2.620295	0.059031
C	0.224422	-3.501257	0.749690
C	3.376868	0.739345	-0.021324
C	2.583936	2.978907	-0.439773
C	3.593708	2.031543	-0.474275
H	-1.269218	1.062329	-0.871662
H	-0.414082	-0.413685	-0.628902
H	-3.392029	-2.298752	-0.183129
H	-2.545309	-1.584862	-1.551756
H	-4.398331	2.448057	0.457152
H	-2.673483	2.438829	0.151418
H	-3.305497	1.814775	1.678037
H	-4.640776	1.393553	-1.714114
H	-4.171902	-0.263884	-2.024583
H	-2.960820	1.017154	-2.046743
H	-5.790643	0.473409	0.265177
H	-5.126452	-1.143609	0.169289
H	-4.918285	-0.189008	1.637357
H	-0.134851	0.204828	1.833449
H	-0.789743	1.779431	1.442513
H	-1.813936	-1.371881	1.871954
H	-0.619876	-2.953055	-2.207811
H	1.957897	-0.609158	0.825834
H	0.551981	3.364150	0.085564
H	0.839116	-3.871603	1.554673
H	4.169626	0.004284	-0.047480
H	2.759568	3.985601	-0.793873

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	1.735294
O2	C6	1.413356
O2	H37	0.969988
N3	C9	1.450634
N3	N4	1.338135
N3	C15	1.330682
N4	C18	1.310489
N5	C18	1.342448
N5	C15	1.313821
C6	C7	1.563153
C6	C8	1.556575
C6	C9	1.546400
C7	C12	1.534076
C7	C10	1.532474
C7	C11	1.531865
C8	C13	1.531437
C8	H23	1.092929
C8	H22	1.091478
C9	H24	1.089712
C9	H25	1.087767
C10	H26	1.091872
C10	H27	1.090930
C10	H28	1.090155
C11	H29	1.091415
C11	H30	1.091155
C11	H31	1.091061
C12	H32	1.091907
C12	H33	1.091297
C12	H34	1.089095
C13	C14	1.501970
C13	H36	1.091132
C13	H35	1.090411
C14	C16	1.393686
C14	C17	1.391194
C15	H38	1.078464
C16	C19	1.385871
C16	H39	1.084719
C17	C20	1.388208
C17	H40	1.083291
C18	H41	1.078426
C19	C21	1.386348
C19	H42	1.081418
C20	C21	1.385037
C20	H43	1.081511

Solvation input


CPCM Dielectric	-0.02909534Eh
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	-1322.72867671	Eh
Nuclear Repulsion	1844.85957834	Eh
Electronic Energy	-3167.58825505	Eh
One Electron Energy	-5471.27736665	Eh
Two Electron Energy	2303.68911160	Eh
Potential Energy	-2640.92884153	Eh
Kinetic Energy	1318.20016483	Eh
Virial Ratio	2.00343537
Dispersion correction	-0.023908339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.06248	40.26656	-1.79592
y	0.30458	-0.19378	0.11079
z	1.97170	-3.04808	-1.07638
μ [Debye]			5.32942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72867671	Eh
Final Single Point Energy	-1322.75258504
CPCM Dielectric	-0.02909534	Eh
Nuclear Repulsion	1844.85957834	Eh
Dispersion correction	-0.023908339	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License