tebuconazole_CONF54_water

Title:	tebuconazole_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433586
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_CONF54_water
Cl	5.253528	2.289111	-0.940964
O	-2.412939	-0.713443	1.664426
N	-1.314612	-2.571807	-0.321671
N	-0.865138	-2.892990	0.897320
N	0.577241	-3.591489	-0.664794
C	-2.390556	-0.413717	0.283598
C	-3.657181	0.460949	0.010752
C	-1.074279	0.307862	-0.124638
C	-2.485705	-1.737684	-0.511618
C	-3.495684	1.840598	0.657549
C	-3.893928	0.660111	-1.489601
C	-4.915856	-0.185359	0.603204
C	-0.295835	0.992672	1.003753
C	1.088784	1.344165	0.538747
C	-0.438484	-2.983838	-1.234753
C	2.090168	0.374096	0.544707
C	1.403614	2.609760	0.055248
C	0.267542	-3.498956	0.638111
C	3.370086	0.652770	0.093389
C	2.679550	2.909880	-0.403206
C	3.653437	1.925632	-0.378081
H	-1.277792	1.039627	-0.908708
H	-0.390627	-0.403674	-0.594063
H	-3.368082	-2.305953	-0.218719
H	-2.547584	-1.552164	-1.581666
H	-4.424004	2.404870	0.549034
H	-2.710322	2.432926	0.186353
H	-3.279475	1.776077	1.724012
H	-4.690838	1.390524	-1.639470
H	-4.212396	-0.256066	-1.989260
H	-3.014975	1.037736	-2.014081
H	-4.879475	-0.248233	1.689712
H	-5.787803	0.417989	0.343245
H	-5.103124	-1.187670	0.214848
H	-0.213788	0.329830	1.865419
H	-0.815501	1.887723	1.347713
H	-1.766552	-1.415994	1.835108
H	-0.580082	-2.826031	-2.292098
H	1.870859	-0.622153	0.913895
H	0.645584	3.383267	0.035847
H	0.887759	-3.895519	1.426117
H	4.134289	-0.112217	0.113407
H	2.906710	3.901178	-0.771248

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	1.734718
O2	C6	1.413161
O2	H37	0.969807
N3	C9	1.450276
N3	C15	1.330823
N3	N4	1.338329
N4	C18	1.310476
N5	C18	1.342400
N5	C15	1.313693
C6	C8	1.555609
C6	C9	1.547356
C6	C7	1.563274
C7	C12	1.533941
C7	C11	1.531918
C7	C10	1.532272
C8	H23	1.092714
C8	C13	1.532386
C8	H22	1.091633
C9	H25	1.087773
C9	H24	1.089637
C10	H27	1.090721
C10	H28	1.090070
C10	H26	1.091768
C11	H29	1.091343
C11	H31	1.090980
C11	H30	1.091083
C12	H33	1.091741
C12	H34	1.091108
C12	H32	1.088934
C13	C14	1.502314
C13	H36	1.090632
C13	H35	1.090211
C14	C16	1.394216
C14	C17	1.390906
C15	H38	1.078393
C16	C19	1.385474
C16	H39	1.084854
C17	H40	1.083189
C17	C20	1.388620
C18	H41	1.078371
C19	C21	1.386632
C19	H42	1.081486
C20	H43	1.081540
C20	C21	1.384858

Solvation input


CPCM Dielectric	-0.02917075Eh
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	-1322.72853036	Eh
Nuclear Repulsion	1846.02118109	Eh
Electronic Energy	-3168.74971145	Eh
One Electron Energy	-5473.61058554	Eh
Two Electron Energy	2304.86087409	Eh
Potential Energy	-2640.93222714	Eh
Kinetic Energy	1318.20369678	Eh
Virial Ratio	2.00343258
Dispersion correction	-0.023921898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.63835	40.79450	-1.84385
y	1.01535	-0.81499	0.20036
z	1.77751	-2.86601	-1.08850
μ [Debye]			5.46621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72853036	Eh
Final Single Point Energy	-1322.75245226
CPCM Dielectric	-0.02917075	Eh
Nuclear Repulsion	1846.02118109	Eh
Dispersion correction	-0.023921898	Eh

Report data

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