tebuconazole_CONF22_water

Title:	tebuconazole_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206397
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_CONF22_water
Cl	3.776735	3.884014	0.876018
O	-0.745345	-0.295920	1.101223
N	-1.356581	-2.965197	0.025706
N	-0.321833	-3.139895	0.856073
N	-0.203319	-4.590533	-0.845118
C	-1.674063	-0.500449	0.058058
C	-2.768016	0.602564	0.231836
C	-1.004591	-0.411415	-1.342129
C	-2.311283	-1.897204	0.227613
C	-3.500402	0.453873	1.571525
C	-2.118540	1.992025	0.215308
C	-3.806959	0.538460	-0.891407
C	0.509924	-0.641875	-1.403826
C	1.334440	0.480548	-0.831960
C	-1.264568	-3.828158	-0.982702
C	1.248135	1.764523	-1.364231
C	2.215157	0.271579	0.223902
C	0.337877	-4.121782	0.290696
C	1.993108	2.814485	-0.850115
C	2.973469	1.305873	0.752429
C	2.848345	2.575584	0.213417
H	-1.200461	0.562444	-1.791491
H	-1.483307	-1.123455	-2.019839
H	-2.731431	-2.015823	1.224977
H	-3.112563	-2.055661	-0.490562
H	-4.179519	1.296243	1.711756
H	-2.812761	0.446768	2.416500
H	-4.111587	-0.447742	1.625768
H	-1.375228	2.109969	1.002419
H	-2.885388	2.753208	0.370312
H	-1.631825	2.223592	-0.731908
H	-4.541030	1.335420	-0.759069
H	-3.368547	0.671807	-1.881049
H	-4.363252	-0.400254	-0.898435
H	0.766885	-0.752852	-2.460782
H	0.802557	-1.583711	-0.936664
H	-0.219424	-1.097991	1.222072
H	-1.990779	-3.879146	-1.777903
H	0.586452	1.960600	-2.199658
H	2.315812	-0.718106	0.653510
H	1.243681	-4.516323	0.722730
H	1.905305	3.804861	-1.276111
H	3.646816	1.120883	1.578219

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	1.735781
O2	C6	1.411574
O2	H37	0.966703
N3	C9	1.446662
N3	N4	1.338182
N3	C15	1.330434
N4	C18	1.311095
N5	C18	1.342644
N5	C15	1.313923
C6	C7	1.563192
C6	C8	1.554556
C6	C9	1.544579
C7	C10	1.534035
C7	C11	1.533849
C7	C12	1.531400
C8	C13	1.533191
C8	H23	1.093371
C8	H22	1.090272
C9	H24	1.088729
C9	H25	1.087628
C10	H26	1.091078
C10	H28	1.090596
C10	H27	1.089442
C11	H30	1.091550
C11	H31	1.089832
C11	H29	1.089021
C12	H32	1.091567
C12	H34	1.091190
C12	H33	1.090586
C13	C14	1.505553
C13	H35	1.093390
C13	H36	1.091297
C14	C16	1.392606
C14	C17	1.390746
C15	H38	1.078113
C16	C19	1.386261
C16	H39	1.083609
C17	C20	1.387134
C17	H40	1.083592
C18	H41	1.078331
C19	C21	1.385498
C19	H42	1.081678
C20	C21	1.385047
C20	H43	1.081456

Solvation input


CPCM Dielectric	-0.02992253Eh
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	-1322.72677536	Eh
Nuclear Repulsion	1890.80276394	Eh
Electronic Energy	-3213.52953930	Eh
One Electron Energy	-5563.45312892	Eh
Two Electron Energy	2349.92358961	Eh
Potential Energy	-2640.93521417	Eh
Kinetic Energy	1318.20843881	Eh
Virial Ratio	2.00342763
Dispersion correction	-0.025742901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.47622	30.25961	-2.21661
y	-5.54042	4.93717	-0.60325
z	-5.42830	4.22053	-1.20777
μ [Debye]			6.59692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72677536	Eh
Final Single Point Energy	-1322.75251826
CPCM Dielectric	-0.02992253	Eh
Nuclear Repulsion	1890.80276394	Eh
Dispersion correction	-0.025742901	Eh

Report data

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