tebuconazole_CONF25_water

Title:	tebuconazole_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465760
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF25_water
Cl	-4.906239	0.460119	1.388524
O	2.757387	-0.515096	-1.378471
N	0.486645	-1.475073	-0.107683
N	0.695256	-2.116800	-1.261426
N	-1.258928	-2.730547	-0.523055
C	2.354777	0.252405	-0.251321
C	3.617722	0.651121	0.606204
C	1.606617	1.511044	-0.718888
C	1.501490	-0.698994	0.605795
C	4.577150	-0.534862	0.763194
C	4.405087	1.777913	-0.073732
C	3.211721	1.129818	2.005018
C	0.307851	1.356020	-1.509589
C	-0.967949	1.117826	-0.743726
C	-0.701590	-1.872427	0.318363
C	-1.168933	1.584186	0.552952
C	-2.023329	0.453882	-1.366782
C	-0.373850	-2.850393	-1.499852
C	-2.371992	1.384036	1.215632
C	-3.234710	0.249161	-0.725229
C	-3.398217	0.716193	0.568879
H	2.292940	2.053973	-1.371316
H	1.448270	2.171971	0.134066
H	2.132514	-1.427626	1.112797
H	0.953339	-0.149670	1.366320
H	4.123830	-1.402850	1.244210
H	5.414371	-0.231128	1.393780
H	4.995398	-0.859747	-0.189110
H	5.346007	1.928446	0.458071
H	3.877395	2.731348	-0.060464
H	4.659194	1.546078	-1.110568
H	2.810838	0.326215	2.624631
H	4.089292	1.518040	2.524422
H	2.472773	1.932032	1.977015
H	0.415808	0.592396	-2.283160
H	0.175131	2.289935	-2.064233
H	3.135391	0.065006	-2.049876
H	-1.120394	-1.526324	1.250198
H	-0.381896	2.111019	1.077137
H	-1.895256	0.074528	-2.373886
H	-0.469822	-3.451419	-2.389368
H	-2.500234	1.750430	2.225308
H	-4.034290	-0.276601	-1.229215
H	1.531296	-1.887992	-1.804707

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.735374
O2	H37	0.964464
O2	C6	1.421837
N3	C15	1.323370
N3	N4	1.336583
N3	C9	1.463304
N4	C18	1.318330
N4	H44	1.022971
N5	C15	1.324757
N5	C18	1.323578
C6	C9	1.538800
C6	C8	1.537054
C6	C7	1.577769
C7	C12	1.533189
C7	C11	1.533596
C7	C10	1.533527
C8	H23	1.090609
C8	H22	1.091546
C8	C13	1.528409
C9	H24	1.089104
C9	H25	1.086566
C10	H27	1.091253
C10	H26	1.090999
C10	H28	1.089663
C11	H29	1.091240
C11	H30	1.089804
C11	H31	1.092404
C12	H32	1.091057
C12	H34	1.091043
C12	H33	1.091159
C13	H36	1.094277
C13	H35	1.092332
C13	C14	1.506967
C14	C17	1.393861
C14	C16	1.392573
C15	H38	1.078657
C16	C19	1.388004
C16	H39	1.082474
C17	C20	1.385982
C17	H40	1.083776
C18	H41	1.077813
C19	C21	1.384717
C19	H42	1.081728
C20	H43	1.081552
C20	C21	1.385485

Solvation input


CPCM Dielectric	-0.11363201Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1323.17198019	Eh
Nuclear Repulsion	1951.11641792	Eh
Electronic Energy	-3274.28839811	Eh
One Electron Energy	-5660.49526500	Eh
Two Electron Energy	2386.20686689	Eh
Potential Energy	-2641.66695118	Eh
Kinetic Energy	1318.49497099	Eh
Virial Ratio	2.00354723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	43.84968	-40.20741	3.64226
y	8.32765	-9.61388	-1.28623
z	-1.33603	-0.29973	-1.63576
μ [Debye]			10.66229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17198019	Eh
Dispersion correction	-0.02808486	Eh
Final Single Point Energy	-1323.20006505	Eh
CPCM Dielectric	-0.11363201	Eh
Nuclear Repulsion	1951.11641792	Eh

Report data

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