tebuconazole_CONF21_water

Title:	tebuconazole_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433595
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_CONF21_water
Cl	3.971314	3.597547	1.240632
O	-0.690165	-0.444878	1.082957
N	-1.367318	-2.901059	-0.392987
N	-0.281506	-3.213849	0.323850
N	-0.274701	-4.325619	-1.620567
C	-1.694580	-0.484052	0.092128
C	-2.779994	0.550649	0.534608
C	-1.136851	-0.138800	-1.315898
C	-2.308519	-1.900987	0.061754
C	-3.411329	0.158650	1.876576
C	-2.141584	1.933556	0.716776
C	-3.897826	0.663686	-0.506209
C	0.363599	-0.350459	-1.544326
C	1.258004	0.631828	-0.835744
C	-1.341653	-3.562343	-1.547600
C	2.244463	0.205243	0.047345
C	1.141635	1.999408	-1.072131
C	0.339318	-4.067166	-0.454210
C	3.084593	1.104561	0.687791
C	1.967056	2.916863	-0.440740
C	2.933494	2.458839	0.440648
H	-1.357388	0.899830	-1.563392
H	-1.676645	-0.716596	-2.071070
H	-2.652249	-2.198980	1.050819
H	-3.159824	-1.948643	-0.613486
H	-2.664974	0.036579	2.661366
H	-3.997265	-0.759794	1.820863
H	-4.097149	0.943884	2.199671
H	-1.358331	1.927996	1.473408
H	-2.904246	2.645589	1.038166
H	-1.707845	2.328500	-0.202387
H	-3.532843	0.965579	-1.488606
H	-4.454880	-0.266436	-0.631063
H	-4.618871	1.419302	-0.188673
H	0.531417	-0.248894	-2.620029
H	0.679961	-1.366502	-1.301728
H	-0.143830	-1.239448	1.015408
H	-2.118214	-3.474873	-2.290689
H	2.366602	-0.852800	0.247402
H	0.395114	2.367700	-1.765610
H	1.269864	-4.526098	-0.160029
H	3.842442	0.749785	1.373043
H	1.857558	3.974619	-0.638611

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	1.736001
O2	H37	0.966637
O2	C6	1.411427
N3	C15	1.330822
N3	C9	1.446649
N3	N4	1.338163
N4	C18	1.311087
N5	C15	1.313888
N5	C18	1.343207
C6	C9	1.544522
C6	C7	1.563496
C6	C8	1.553318
C7	C10	1.533990
C7	C11	1.534009
C7	C12	1.531544
C8	C13	1.532426
C8	H23	1.093394
C8	H22	1.090249
C9	H24	1.088669
C9	H25	1.087631
C10	H28	1.091482
C10	H26	1.089882
C10	H27	1.090855
C11	H29	1.089040
C11	H30	1.091758
C11	H31	1.090399
C12	H32	1.090622
C12	H34	1.091646
C12	H33	1.091341
C13	H35	1.093442
C13	H36	1.091459
C13	C14	1.505635
C14	C16	1.391015
C14	C17	1.392730
C15	H38	1.078369
C16	C19	1.387358
C16	H39	1.083695
C17	H40	1.083442
C17	C20	1.386253
C18	H41	1.078460
C19	H42	1.081560
C19	C21	1.384911
C20	H43	1.081661
C20	C21	1.385869

Solvation input


CPCM Dielectric	-0.03036433Eh
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	-1322.72707510	Eh
Nuclear Repulsion	1889.84897349	Eh
Electronic Energy	-3212.57604859	Eh
One Electron Energy	-5561.54456597	Eh
Two Electron Energy	2348.96851738	Eh
Potential Energy	-2640.92716877	Eh
Kinetic Energy	1318.20009367	Eh
Virial Ratio	2.00343421
Dispersion correction	-0.025700121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.55951	31.22952	-2.32999
y	-4.29262	3.93239	-0.36022
z	-3.88705	2.73931	-1.14774
μ [Debye]			6.66510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7270751	Eh
Final Single Point Energy	-1322.75277522
CPCM Dielectric	-0.03036433	Eh
Nuclear Repulsion	1889.84897349	Eh
Dispersion correction	-0.025700121	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License