tebuconazole_CONF84_water

Title:	tebuconazole_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466805
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_CONF84_water
Cl	-5.114471	4.108807	0.979124
O	1.512537	-0.923882	-1.582007
N	1.998037	-3.051865	0.116344
N	2.039977	-3.522897	-1.132697
N	3.272974	-4.831875	0.092925
C	1.492235	-0.578356	-0.208827
C	2.841829	0.106650	0.200147
C	0.290026	0.334816	0.114485
C	1.210745	-1.897738	0.534823
C	2.781938	0.623758	1.640136
C	4.036213	-0.848294	0.085736
C	3.128559	1.297676	-0.726038
C	-1.013026	0.003107	-0.620468
C	-2.074026	0.998993	-0.247026
C	2.749829	-3.868025	0.835146
C	-2.840997	0.833517	0.903044
C	-2.274558	2.143883	-1.013143
C	2.822762	-4.584084	-1.126327
C	-3.779172	1.780335	1.285884
C	-3.207601	3.103104	-0.648156
C	-3.950855	2.912499	0.505037
H	0.548916	1.369639	-0.116879
H	0.105142	0.308834	1.191468
H	1.396676	-1.792410	1.600842
H	0.164887	-2.180056	0.416034
H	2.531799	-0.159693	2.358084
H	2.063246	1.434191	1.763862
H	3.759523	1.015458	1.926583
H	4.065316	-1.580799	0.892408
H	4.961281	-0.274461	0.164245
H	4.071700	-1.374637	-0.869529
H	3.336674	0.988991	-1.752006
H	2.321201	2.030132	-0.750642
H	4.018116	1.819387	-0.370374
H	-1.357181	-1.004367	-0.376472
H	-0.858960	0.034693	-1.699665
H	1.461465	-0.126429	-2.121554
H	2.884966	-3.738095	1.896993
H	-2.706677	-0.050311	1.515121
H	-1.693273	2.293323	-1.915061
H	3.037609	-5.148190	-2.019291
H	-4.367062	1.634779	2.182010
H	-3.349797	3.984630	-1.258771
H	1.592721	-3.021923	-1.896297

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	1.734910
O2	H37	0.964184
O2	C6	1.416130
N3	C15	1.322114
N3	N4	1.335565
N3	C9	1.458411
N4	C18	1.318678
N4	H44	1.016906
N5	C15	1.324228
N5	C18	1.323128
C6	C8	1.543930
C6	C9	1.540461
C6	C7	1.567768
C7	C11	1.533480
C7	C10	1.531194
C7	C12	1.535766
C8	H23	1.093046
C8	C13	1.532361
C8	H22	1.091518
C9	H25	1.089786
C9	H24	1.087226
C10	H28	1.091400
C10	H27	1.090242
C10	H26	1.091702
C11	H30	1.091421
C11	H31	1.091250
C11	H29	1.090014
C12	H32	1.091425
C12	H33	1.090378
C12	H34	1.090867
C13	H36	1.090596
C13	H35	1.092237
C13	C14	1.502321
C14	C16	1.392224
C14	C17	1.392092
C15	H38	1.078268
C16	C19	1.386796
C16	H39	1.083435
C17	H40	1.083365
C17	C20	1.387044
C18	H41	1.077849
C19	C21	1.385999
C19	H42	1.081593
C20	H43	1.081739
C20	C21	1.385139

Solvation input


CPCM Dielectric	-0.11955198Eh
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	-1323.17592944	Eh
Nuclear Repulsion	1821.40092329	Eh
Electronic Energy	-3144.57685273	Eh
One Electron Energy	-5402.40533654	Eh
Two Electron Energy	2257.82848381	Eh
Potential Energy	-2641.66880308	Eh
Kinetic Energy	1318.49287363	Eh
Virial Ratio	2.00355182

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.17974	-29.29372	3.88602
y	-8.64209	3.90765	-4.73444
z	-1.64089	0.44687	-1.19402
μ [Debye]			15.86167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17592944	Eh
Dispersion correction	-0.02381921	Eh
Final Single Point Energy	-1323.19974866	Eh
CPCM Dielectric	-0.11955198	Eh
Nuclear Repulsion	1821.40092329	Eh

Report data

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