tebuconazole_CONF79_water

Title:	tebuconazole_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433577
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_CONF79_water
Cl	5.060027	2.910529	-1.003687
O	-2.515056	-0.618172	1.702085
N	-1.307984	-2.624856	-0.147281
N	-0.219787	-2.651444	-0.920848
N	0.040771	-4.021535	0.835943
C	-2.358346	-0.393855	0.312921
C	-3.578762	0.483602	-0.123061
C	-1.022729	0.325187	-0.000909
C	-2.430770	-1.752184	-0.417147
C	-3.683099	1.729234	0.765048
C	-3.434916	0.939948	-1.578657
C	-4.899519	-0.287258	0.008201
C	0.129431	0.082341	0.982101
C	1.373815	0.778235	0.507474
C	-1.135991	-3.442101	0.892520
C	1.680675	2.065711	0.937536
C	2.227187	0.168305	-0.408673
C	0.556519	-3.496745	-0.289901
C	2.808887	2.730364	0.478244
C	3.359949	0.814554	-0.879376
C	3.641308	2.094677	-0.428171
H	-1.180606	1.404470	-0.026846
H	-0.696833	0.054677	-1.007618
H	-3.324837	-2.292532	-0.111765
H	-2.476006	-1.622767	-1.495868
H	-3.893188	1.480475	1.804907
H	-4.502353	2.358526	0.411417
H	-2.782376	2.344913	0.745518
H	-3.356177	0.106553	-2.279351
H	-2.570117	1.586461	-1.733792
H	-4.317197	1.512910	-1.870469
H	-5.026779	-0.731101	0.996053
H	-5.736516	0.395107	-0.148376
H	-5.003301	-1.080416	-0.733322
H	0.350888	-0.979295	1.112648
H	-0.136964	0.472992	1.966485
H	-1.725900	-1.038318	2.058672
H	-1.892350	-3.609007	1.643664
H	1.033187	2.564087	1.648862
H	2.007463	-0.831488	-0.763394
H	1.533109	-3.755387	-0.668383
H	3.033369	3.728561	0.828859
H	4.013446	0.322188	-1.586624

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	1.734819
O2	C6	1.415858
O2	H37	0.962520
N3	C9	1.447423
N3	C15	1.333663
N3	N4	1.335397
N4	C18	1.309687
N5	C18	1.344963
N5	C15	1.312903
C6	C9	1.543795
C6	C7	1.565064
C6	C8	1.548994
C7	C12	1.534879
C7	C10	1.533370
C7	C11	1.532222
C8	H22	1.091077
C8	C13	1.533869
C8	H23	1.092175
C9	H25	1.087398
C9	H24	1.088389
C10	H28	1.091212
C10	H27	1.091898
C10	H26	1.089645
C11	H30	1.090836
C11	H29	1.091659
C11	H31	1.091723
C12	H33	1.091193
C12	H34	1.090746
C12	H32	1.090433
C13	H35	1.092317
C13	C14	1.502675
C13	H36	1.092056
C14	C16	1.391658
C14	C17	1.392689
C15	H38	1.078960
C16	H39	1.083330
C16	C19	1.387651
C17	H40	1.083371
C17	C20	1.386488
C18	H41	1.078829
C19	C21	1.385139
C19	H42	1.081536
C20	H43	1.081519
C20	C21	1.386169

Solvation input


CPCM Dielectric	-0.02884837Eh
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	-1322.72897274	Eh
Nuclear Repulsion	1844.08632049	Eh
Electronic Energy	-3166.81529322	Eh
One Electron Energy	-5469.46283178	Eh
Two Electron Energy	2302.64753855	Eh
Potential Energy	-2640.91628753	Eh
Kinetic Energy	1318.18731479	Eh
Virial Ratio	2.00344538
Dispersion correction	-0.024226560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.22825	39.33309	-1.89516
y	-1.69702	1.88909	0.19208
z	2.22019	-2.20408	0.01611
μ [Debye]			4.84196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72897274	Eh
Final Single Point Energy	-1322.7531993
CPCM Dielectric	-0.02884837	Eh
Nuclear Repulsion	1844.08632049	Eh
Dispersion correction	-0.024226560	Eh

Report data

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