tebuconazole_CONF160_water

Title:	tebuconazole_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433599
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_CONF160_water
Cl	5.211797	2.942605	-0.966989
O	-2.524957	0.473398	1.943624
N	-1.515961	-2.641401	0.234456
N	-0.264249	-2.633968	-0.232570
N	-1.437460	-4.291175	-1.183391
C	-2.161223	-0.213890	0.755810
C	-3.268939	-0.006431	-0.338993
C	-0.826629	0.394318	0.313259
C	-1.986611	-1.686160	1.211541
C	-3.676770	1.473066	-0.395238
C	-2.793369	-0.399411	-1.742629
C	-4.534292	-0.811076	-0.013004
C	0.273463	0.419822	1.378819
C	1.520953	1.044896	0.822623
C	-2.196270	-3.634307	-0.338975
C	2.392732	0.303414	0.027857
C	1.814316	2.386735	1.045748
C	-0.268756	-3.633281	-1.077476
C	3.527712	0.876086	-0.525535
C	2.944757	2.979484	0.500895
C	3.793487	2.214930	-0.282229
H	-0.998754	1.419953	-0.021988
H	-0.452088	-0.150538	-0.551705
H	-1.295155	-1.706758	2.053124
H	-2.933003	-2.073240	1.589126
H	-2.833888	2.135899	-0.593117
H	-4.160255	1.811718	0.520686
H	-4.391414	1.618880	-1.207002
H	-1.991723	0.246045	-2.101424
H	-3.622009	-0.295878	-2.445804
H	-2.448710	-1.429795	-1.816741
H	-5.340105	-0.514085	-0.685895
H	-4.405105	-1.885763	-0.140688
H	-4.902944	-0.640983	1.001888
H	0.504133	-0.593227	1.713107
H	-0.054628	0.979996	2.254624
H	-3.409963	0.202148	2.211750
H	-3.226138	-3.853975	-0.107007
H	2.183325	-0.742308	-0.164325
H	1.152868	2.986296	1.659404
H	0.613870	-3.902178	-1.636388
H	4.195478	0.283760	-1.136373
H	3.157461	4.023000	0.689388

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	1.734938
O2	C6	1.419707
O2	H37	0.963693
N3	C9	1.445231
N3	C15	1.333231
N3	N4	1.336021
N4	C18	1.308630
N5	C18	1.345330
N5	C15	1.311605
C6	C7	1.571199
C6	C9	1.551051
C6	C8	1.531963
C7	C11	1.533230
C7	C10	1.535709
C7	C12	1.534549
C8	C13	1.531754
C8	H23	1.088720
C8	H22	1.092678
C9	H25	1.089981
C9	H24	1.089402
C10	H28	1.091301
C10	H26	1.090392
C10	H27	1.089660
C11	H30	1.091704
C11	H29	1.089947
C11	H31	1.089024
C12	H34	1.093088
C12	H32	1.091018
C12	H33	1.089929
C13	C14	1.502099
C13	H36	1.090171
C13	H35	1.091433
C14	C17	1.391538
C14	C16	1.393358
C15	H38	1.078282
C16	H39	1.083660
C16	C19	1.386498
C17	H40	1.083310
C17	C20	1.387845
C18	H41	1.078757
C19	C21	1.386484
C19	H42	1.081612
C20	H43	1.081526
C20	C21	1.384980

Solvation input


CPCM Dielectric	-0.03121012Eh
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	-1322.72782887	Eh
Nuclear Repulsion	1834.79755373	Eh
Electronic Energy	-3157.52538259	Eh
One Electron Energy	-5451.42643912	Eh
Two Electron Energy	2293.90105652	Eh
Potential Energy	-2640.92486915	Eh
Kinetic Energy	1318.19704029	Eh
Virial Ratio	2.00343711
Dispersion correction	-0.024113263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.50146	36.91755	-2.58391
y	-5.71650	5.57128	-0.14522
z	2.49584	-1.47971	1.01613
μ [Debye]			7.06703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72782887	Eh
Final Single Point Energy	-1322.75194213
CPCM Dielectric	-0.03121012	Eh
Nuclear Repulsion	1834.79755373	Eh
Dispersion correction	-0.024113263	Eh

Report data

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