tebuconazole_CONF106_water

Title:	tebuconazole_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433608
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_CONF106_water
Cl	5.367489	2.417912	0.339055
O	-2.573164	-1.068102	1.597081
N	-1.252561	-2.590345	-0.416335
N	-0.013213	-2.539809	-0.915680
N	-0.193122	-4.228968	0.547175
C	-2.312050	-0.468349	0.336922
C	-3.533382	0.463162	0.038935
C	-0.955581	0.250333	0.461804
C	-2.245484	-1.586607	-0.726304
C	-3.439051	1.751446	0.859948
C	-3.635603	0.833332	-1.445991
C	-4.847890	-0.234352	0.420586
C	-0.374121	0.970904	-0.756209
C	1.059951	1.347635	-0.507264
C	-1.339262	-3.594753	0.456201
C	1.401262	2.610336	-0.033306
C	2.080246	0.420049	-0.707582
C	0.579442	-3.536660	-0.309663
C	2.721186	2.948880	0.231298
C	3.404588	0.738990	-0.451783
C	3.713295	2.006462	0.017570
H	-0.221743	-0.500690	0.777241
H	-1.016611	0.956509	1.293437
H	-3.207754	-2.091509	-0.805313
H	-2.005358	-1.198663	-1.712618
H	-2.622636	2.399028	0.535950
H	-3.308808	1.550793	1.924341
H	-4.361233	2.325206	0.748640
H	-2.729827	1.287268	-1.844396
H	-4.439682	1.559138	-1.580881
H	-3.880415	-0.024195	-2.074373
H	-4.952835	-0.369030	1.496150
H	-5.687826	0.379558	0.089286
H	-4.968367	-1.210826	-0.052442
H	-0.944748	1.873370	-0.978181
H	-0.429888	0.337509	-1.643384
H	-1.738940	-1.309592	2.013966
H	-2.248893	-3.847086	0.976587
H	0.628461	3.351377	0.131737
H	1.835920	-0.571338	-1.069562
H	1.612918	-3.778660	-0.502187
H	2.967519	3.936677	0.596148
H	4.183412	0.007477	-0.619320

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	1.734647
O2	H37	0.963348
O2	C6	1.419819
N3	N4	1.337117
N3	C15	1.333294
N3	C9	1.445499
N4	C18	1.308514
N5	C18	1.345480
N5	C15	1.313066
C6	C9	1.544468
C6	C7	1.564660
C6	C8	1.540165
C7	C12	1.536266
C7	C11	1.533780
C7	C10	1.530567
C8	H22	1.096382
C8	H23	1.092713
C8	C13	1.529991
C9	H25	1.086727
C9	H24	1.089556
C10	H27	1.090943
C10	H28	1.091792
C10	H26	1.091270
C11	H29	1.088676
C11	H30	1.091573
C11	H31	1.090940
C12	H33	1.091851
C12	H34	1.091683
C12	H32	1.089031
C13	C14	1.503483
C13	H35	1.090565
C13	H36	1.091503
C14	C16	1.391238
C14	C17	1.393393
C15	H38	1.077916
C16	H39	1.083329
C16	C19	1.388102
C17	C20	1.386015
C17	H40	1.083316
C18	H41	1.078750
C19	H42	1.081452
C19	C21	1.384959
C20	C21	1.386390
C20	H43	1.081548

Solvation input


CPCM Dielectric	-0.02865715Eh
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	-1322.72862434	Eh
Nuclear Repulsion	1842.45343252	Eh
Electronic Energy	-3165.18205686	Eh
One Electron Energy	-5466.18114356	Eh
Two Electron Energy	2300.99908670	Eh
Potential Energy	-2640.92937966	Eh
Kinetic Energy	1318.20075532	Eh
Virial Ratio	2.00343489
Dispersion correction	-0.024344805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.34763	40.42682	-1.92081
y	1.32698	-0.51374	0.81324
z	-2.52124	1.99640	-0.52484
μ [Debye]			5.46712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72862434	Eh
Final Single Point Energy	-1322.75296915
CPCM Dielectric	-0.02865715	Eh
Nuclear Repulsion	1842.45343252	Eh
Dispersion correction	-0.024344805	Eh

Report data

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