tebuconazole_CONF51_water

Title:	tebuconazole_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433588
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_CONF51_water
Cl	5.328765	2.363225	0.197562
O	-2.591642	-0.754125	1.805602
N	-1.179330	-2.487833	-0.152472
N	-0.853251	-2.871703	1.086952
N	0.635406	-3.664933	-0.383308
C	-2.370895	-0.381376	0.452974
C	-3.605370	0.496729	0.060999
C	-1.009737	0.352182	0.404544
C	-2.342190	-1.659670	-0.410448
C	-3.795109	1.631968	1.074078
C	-3.465052	1.133181	-1.324414
C	-4.888956	-0.346781	0.058014
C	-0.318023	0.609639	-0.941500
C	1.100393	1.048841	-0.705483
C	-0.282659	-2.965102	-1.012155
C	1.421459	2.398730	-0.597790
C	2.117883	0.114459	-0.527647
C	0.240688	-3.567340	0.897183
C	2.716448	2.813132	-0.321036
C	3.418823	0.506928	-0.252345
C	3.705951	1.859021	-0.149358
H	-0.315115	-0.236164	1.011829
H	-1.102824	1.303036	0.934506
H	-3.228809	-2.260902	-0.214350
H	-2.333808	-1.435450	-1.475500
H	-4.026704	1.268469	2.074243
H	-4.630208	2.261303	0.759480
H	-2.921217	2.281405	1.144020
H	-4.421485	1.569744	-1.618336
H	-3.192357	0.420168	-2.104173
H	-2.737459	1.943525	-1.338514
H	-5.754604	0.310485	-0.043908
H	-4.930588	-1.045602	-0.779291
H	-5.018602	-0.914254	0.979496
H	-0.835517	1.376629	-1.513854
H	-0.314880	-0.285238	-1.566192
H	-1.953096	-1.446950	2.031816
H	-0.341597	-2.798202	-2.076210
H	0.650077	3.147312	-0.732644
H	1.899572	-0.944300	-0.606909
H	0.770222	-4.022812	1.718897
H	2.946011	3.867020	-0.242408
H	4.195448	-0.234167	-0.121180

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	1.734388
O2	C6	1.420308
O2	H37	0.968979
N3	C9	1.450741
N3	C15	1.330736
N3	N4	1.337855
N4	C18	1.310201
N5	C15	1.314555
N5	C18	1.343497
C6	C8	1.546998
C6	C9	1.542841
C6	C7	1.564814
C7	C11	1.531055
C7	C10	1.533329
C7	C12	1.535940
C8	C13	1.535118
C8	H22	1.094279
C8	H23	1.092542
C9	H25	1.088430
C9	H24	1.089049
C10	H27	1.091982
C10	H28	1.091030
C10	H26	1.089081
C11	H31	1.089150
C11	H30	1.091226
C11	H29	1.091669
C12	H32	1.091665
C12	H34	1.089937
C12	H33	1.091404
C13	H35	1.087963
C13	C14	1.503498
C13	H36	1.091355
C14	C17	1.392832
C14	C16	1.391719
C15	H38	1.078676
C16	C19	1.387558
C16	H39	1.083324
C17	C20	1.386459
C17	H40	1.083934
C18	H41	1.078460
C19	C21	1.385250
C19	H42	1.081463
C20	C21	1.386075
C20	H43	1.081468

Solvation input


CPCM Dielectric	-0.03001866Eh
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	-1322.72884673	Eh
Nuclear Repulsion	1851.21182073	Eh
Electronic Energy	-3173.94066746	Eh
One Electron Energy	-5483.77400535	Eh
Two Electron Energy	2309.83333788	Eh
Potential Energy	-2640.91728166	Eh
Kinetic Energy	1318.18843494	Eh
Virial Ratio	2.00344443
Dispersion correction	-0.024476561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.57390	40.92081	-1.65308
y	0.75972	-0.50329	0.25643
z	-3.79566	2.17487	-1.62079
μ [Debye]			5.92049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72884673	Eh
Final Single Point Energy	-1322.75332329
CPCM Dielectric	-0.03001866	Eh
Nuclear Repulsion	1851.21182073	Eh
Dispersion correction	-0.024476561	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License