tebuconazole_CONF51_water

Title:	tebuconazole_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466827
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_CONF51_water
Cl	-4.996188	-2.260693	-1.960807
O	2.555841	0.164409	1.861391
N	1.036516	2.326413	0.738989
N	-0.043475	2.433812	-0.055983
N	-0.526709	3.009677	1.986055
C	2.463278	0.302505	0.455382
C	3.794851	-0.167962	-0.228214
C	1.243947	-0.461593	-0.119169
C	2.302841	1.814271	0.239735
C	4.134076	-1.591778	0.229266
C	3.671248	-0.167680	-1.755394
C	4.971699	0.734161	0.160727
C	0.110507	-0.764316	0.870924
C	-1.162674	-1.157090	0.171158
C	0.755256	2.667018	1.975393
C	-1.184452	-2.166852	-0.790367
C	-2.359588	-0.510118	0.465295
C	-0.990215	2.848908	0.723338
C	-2.354992	-2.513421	-1.447138
C	-3.543386	-0.845083	-0.177408
C	-3.528233	-1.843400	-1.136124
H	1.573218	-1.416525	-0.528877
H	0.850348	0.091818	-0.974075
H	3.083174	2.366257	0.759845
H	2.348274	2.077740	-0.813361
H	4.399482	-1.637155	1.286977
H	4.999846	-1.953898	-0.327390
H	3.323756	-2.301603	0.054060
H	2.945536	-0.895519	-2.118644
H	4.634179	-0.431505	-2.196366
H	3.394219	0.807888	-2.158191
H	5.903935	0.285869	-0.187483
H	4.911707	1.725060	-0.292613
H	5.057621	0.860277	1.240970
H	-0.108128	0.072830	1.532443
H	0.421891	-1.580694	1.529397
H	2.513276	-0.769691	2.095519
H	1.431135	2.689979	2.813998
H	-0.275035	-2.699462	-1.040137
H	-2.375617	0.272904	1.214170
H	-2.002865	3.054856	0.421268
H	-2.348164	-3.296990	-2.192875
H	-4.461482	-0.328221	0.067566
H	-1.048308	3.335528	2.792125

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	1.734684
O2	C6	1.415804
O2	H37	0.963935
N3	N4	1.345324
N3	C15	1.312941
N3	C9	1.454346
N4	C18	1.294590
N5	H44	1.013900
N5	C15	1.327013
N5	C18	1.354673
C6	C8	1.549427
C6	C9	1.535474
C6	C7	1.568990
C7	C10	1.533497
C7	C11	1.532174
C7	C12	1.532995
C8	H22	1.090034
C8	C13	1.535126
C8	H23	1.091810
C9	H24	1.088174
C9	H25	1.086504
C10	H26	1.091445
C10	H28	1.091406
C10	H27	1.091125
C11	H30	1.091465
C11	H29	1.090118
C11	H31	1.091203
C12	H33	1.091328
C12	H32	1.091458
C12	H34	1.090969
C13	C14	1.504970
C13	H36	1.094084
C13	H35	1.089138
C14	C16	1.394498
C14	C17	1.392010
C15	H38	1.077311
C16	C19	1.386226
C16	H39	1.083096
C17	C20	1.388037
C17	H40	1.083602
C18	H41	1.076625
C19	H42	1.081735
C19	C21	1.386417
C20	H43	1.081693
C20	C21	1.384198

Solvation input


CPCM Dielectric	-0.12290818Eh
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	-1323.18575615	Eh
Nuclear Repulsion	1877.54642948	Eh
Electronic Energy	-3200.73218563	Eh
One Electron Energy	-5515.80527436	Eh
Two Electron Energy	2315.07308874	Eh
Potential Energy	-2641.66952511	Eh
Kinetic Energy	1318.48376896	Eh
Virial Ratio	2.00356621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.85604	-41.08960	1.76644
y	4.32496	0.32403	4.64899
z	5.71128	-1.93974	3.77153
μ [Debye]			15.86494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18575615	Eh
Dispersion correction	-0.0251951	Eh
Final Single Point Energy	-1323.21095125	Eh
CPCM Dielectric	-0.12290818	Eh
Nuclear Repulsion	1877.54642948	Eh

Report data

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