tebuconazole_CONF113_water

Title:	tebuconazole_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206424
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_CONF113_water
Cl	5.339153	2.427034	-1.322608
O	-2.785370	0.888356	1.680553
N	-1.475423	-2.434377	0.718344
N	-0.167810	-2.489457	0.448455
N	-1.202449	-4.307426	-0.357289
C	-2.254445	0.014266	0.696045
C	-3.329161	-0.028900	-0.443238
C	-0.909830	0.548080	0.175845
C	-2.071012	-1.333842	1.442717
C	-2.790895	-0.677525	-1.723519
C	-4.584229	-0.790320	-0.002095
C	-3.773811	1.395927	-0.806146
C	0.127571	0.867446	1.257396
C	1.436237	1.267266	0.637062
C	-2.072011	-3.524224	0.234132
C	2.305552	0.296149	0.143583
C	1.798301	2.603794	0.504630
C	-0.055672	-3.621434	-0.197870
C	3.504536	0.641524	-0.459511
C	2.994745	2.970831	-0.096428
C	3.839107	1.982397	-0.573597
H	-1.082820	1.456470	-0.406260
H	-0.474294	-0.174482	-0.514423
H	-1.450163	-1.165451	2.323890
H	-3.032505	-1.680396	1.816783
H	-2.461295	-1.706570	-1.585385
H	-1.962539	-0.117185	-2.157198
H	-3.583184	-0.702548	-2.474197
H	-4.423002	-1.864137	0.096166
H	-5.369137	-0.667119	-0.750461
H	-4.981217	-0.422932	0.945179
H	-4.447451	1.352234	-1.664227
H	-4.317205	1.882403	0.002720
H	-2.943501	2.043575	-1.090444
H	0.294408	-0.001049	1.897597
H	-0.222838	1.677640	1.901034
H	-2.177280	0.932068	2.426934
H	-3.127437	-3.716176	0.342750
H	2.039857	-0.750341	0.232661
H	1.141365	3.379168	0.879524
H	0.897790	-3.971384	-0.561496
H	4.168590	-0.126277	-0.832905
H	3.261323	4.015069	-0.186550

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	1.734606
O2	C6	1.419567
O2	H37	0.963727
N3	C9	1.445898
N3	N4	1.336310
N3	C15	1.333471
N4	C18	1.308313
N5	C18	1.345770
N5	C15	1.311229
C6	C7	1.566794
C6	C9	1.551954
C6	C8	1.537386
C7	C12	1.536082
C7	C10	1.532829
C7	C11	1.532829
C8	C13	1.532302
C8	H22	1.092678
C8	H23	1.090072
C9	H24	1.090997
C9	H25	1.088345
C10	H28	1.091726
C10	H27	1.090061
C10	H26	1.089335
C11	H30	1.091472
C11	H31	1.090826
C11	H29	1.090290
C12	H32	1.091789
C12	H34	1.090728
C12	H33	1.089128
C13	C14	1.502424
C13	H36	1.092461
C13	H35	1.091776
C14	C16	1.393664
C14	C17	1.391020
C15	H38	1.078224
C16	C19	1.385846
C16	H39	1.083361
C17	C20	1.388332
C17	H40	1.083197
C18	H41	1.078786
C19	C21	1.386684
C19	H42	1.081623
C20	C21	1.384789
C20	H43	1.081489

Solvation input


CPCM Dielectric	-0.03035057Eh
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	-1322.72685336	Eh
Nuclear Repulsion	1838.47143934	Eh
Electronic Energy	-3161.19829270	Eh
One Electron Energy	-5458.45728534	Eh
Two Electron Energy	2297.25899264	Eh
Potential Energy	-2640.91838451	Eh
Kinetic Energy	1318.19153115	Eh
Virial Ratio	2.00344056
Dispersion correction	-0.024218357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.37407	37.86691	-1.50717
y	-3.72754	4.04679	0.31924
z	2.31493	-1.08597	1.22896
μ [Debye]			5.00922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72685336	Eh
Final Single Point Energy	-1322.75107172
CPCM Dielectric	-0.03035057	Eh
Nuclear Repulsion	1838.47143934	Eh
Dispersion correction	-0.024218357	Eh

Report data

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