tebuconazole_CONF260_water

Title:	tebuconazole_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206391
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_CONF260_water
Cl	5.103865	2.189603	-1.869123
O	-2.552132	0.036534	1.877439
N	-1.218926	-2.403406	0.739531
N	-0.913851	-2.659266	2.013955
N	0.729054	-3.369852	0.659034
C	-2.421315	-0.200945	0.489134
C	-3.662376	0.384741	-0.277163
C	-1.103611	0.396667	-0.062256
C	-2.433984	-1.731294	0.342040
C	-4.946310	-0.366776	0.094142
C	-3.869914	1.856966	0.100844
C	-3.473100	0.302565	-1.795132
C	0.042780	0.535836	0.948557
C	1.313236	0.950916	0.260174
C	-0.231947	-2.826545	-0.050485
C	1.549106	2.284873	-0.064414
C	2.275288	0.009608	-0.095957
C	0.259097	-3.232376	1.912651
C	2.707318	2.674973	-0.720070
C	3.441049	0.378748	-0.751085
C	3.646893	1.713638	-1.057922
H	-1.290390	1.391582	-0.472443
H	-0.765955	-0.197053	-0.916156
H	-3.247278	-2.159847	0.925214
H	-2.603196	-2.004582	-0.697474
H	-5.808868	0.141020	-0.341296
H	-5.101370	-0.402575	1.173283
H	-4.963575	-1.389793	-0.284248
H	-4.674976	2.276821	-0.504400
H	-2.989011	2.476909	-0.076073
H	-4.170467	1.984425	1.142536
H	-3.310277	-0.717109	-2.148771
H	-4.371375	0.668588	-2.295749
H	-2.640712	0.911693	-2.148425
H	0.215793	-0.388206	1.499112
H	-0.217769	1.289097	1.695101
H	-2.499824	0.984078	2.040771
H	-0.263376	-2.739659	-1.125469
H	0.822166	3.042081	0.204315
H	2.122620	-1.035104	0.146033
H	0.795463	-3.576809	2.782909
H	2.875209	3.716556	-0.957909
H	4.178524	-0.367960	-1.012519

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	1.734173
O2	C6	1.414532
O2	H37	0.962940
N3	C9	1.444334
N3	N4	1.335175
N3	C15	1.333154
N4	C18	1.309399
N5	C18	1.345851
N5	C15	1.312297
C6	C7	1.571773
C6	C8	1.548391
C6	C9	1.537454
C7	C11	1.534082
C7	C10	1.533340
C7	C12	1.531930
C8	C13	1.534706
C8	H23	1.093462
C8	H22	1.092243
C9	H24	1.088667
C9	H25	1.088076
C10	H26	1.091544
C10	H28	1.090890
C10	H27	1.090812
C11	H31	1.091650
C11	H30	1.091613
C11	H29	1.091203
C12	H33	1.091553
C12	H32	1.091470
C12	H34	1.090286
C13	C14	1.503403
C13	H36	1.092070
C13	H35	1.089448
C14	C16	1.392994
C14	C17	1.392277
C15	H38	1.078947
C16	C19	1.386909
C16	H39	1.083522
C17	C20	1.387248
C17	H40	1.083185
C18	H41	1.078736
C19	C21	1.386041
C19	H42	1.081504
C20	C21	1.385082
C20	H43	1.081568

Solvation input


CPCM Dielectric	-0.03553379Eh
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	-1322.72898900	Eh
Nuclear Repulsion	1848.98052339	Eh
Electronic Energy	-3171.70951238	Eh
One Electron Energy	-5479.52917780	Eh
Two Electron Energy	2307.81966542	Eh
Potential Energy	-2640.91730230	Eh
Kinetic Energy	1318.18831331	Eh
Virial Ratio	2.00344463
Dispersion correction	-0.024383818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.41523	40.16262	-2.25261
y	0.57456	0.55365	1.12821
z	1.17700	-2.30051	-1.12351
μ [Debye]			7.01158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.728989	Eh
Final Single Point Energy	-1322.75337281
CPCM Dielectric	-0.03553379	Eh
Nuclear Repulsion	1848.98052339	Eh
Dispersion correction	-0.024383818	Eh

Report data

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