tebuconazole_CONF93_water

Title:	tebuconazole_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466813
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_CONF93_water
Cl	-5.445754	2.267420	-0.434427
O	2.702700	-0.623802	-1.598692
N	1.419856	-2.457654	0.145567
N	1.229582	-2.851413	-1.117266
N	-0.118560	-4.014218	0.135004
C	2.369958	-0.192482	-0.277185
C	3.470797	0.811074	0.213594
C	0.940425	0.395358	-0.308439
C	2.432193	-1.483405	0.546197
C	4.816675	0.101861	0.410325
C	3.679051	1.906742	-0.839813
C	3.095914	1.489388	1.532275
C	0.110361	0.432895	0.982665
C	-1.286134	0.891091	0.668587
C	0.594793	-3.183235	0.881004
C	-1.622216	2.241150	0.701008
C	-2.263442	-0.023693	0.285772
C	0.292366	-3.779270	-1.100739
C	-2.896743	2.674467	0.364808
C	-3.543137	0.388420	-0.053991
C	-3.847822	1.739803	-0.011932
H	0.368275	-0.177566	-1.044256
H	0.988882	1.408726	-0.715479
H	3.399820	-1.970440	0.436724
H	2.265953	-1.304078	1.605943
H	5.111100	-0.486734	-0.459705
H	4.823838	-0.553036	1.283274
H	5.595988	0.848167	0.573158
H	4.363894	2.657750	-0.443062
H	2.756204	2.426890	-1.101673
H	4.128166	1.525570	-1.757773
H	2.275051	2.196871	1.415511
H	2.825910	0.778107	2.314637
H	3.952714	2.058042	1.898271
H	0.551868	1.100267	1.719462
H	0.058092	-0.551666	1.448539
H	2.462582	0.068645	-2.226487
H	0.547138	-3.088702	1.954181
H	-0.879183	2.972637	0.995522
H	-2.024691	-1.080530	0.254153
H	-0.064464	-4.255930	-1.999011
H	-3.140328	3.727803	0.398976
H	-4.290704	-0.337099	-0.344969
H	1.719134	-2.373539	-1.875217

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	1.735013
O2	H37	0.965021
O2	C6	1.429383
N3	N4	1.336412
N3	C9	1.460990
N3	C15	1.322144
N4	H44	1.021036
N4	C18	1.318926
N5	C15	1.325112
N5	C18	1.323299
C6	C9	1.532421
C6	C7	1.568386
C6	C8	1.545994
C7	C10	1.533973
C7	C11	1.534120
C7	C12	1.529564
C8	H23	1.093135
C8	C13	1.535371
C8	H22	1.094086
C9	H24	1.088802
C9	H25	1.087592
C10	H28	1.091245
C10	H27	1.091321
C10	H26	1.090909
C11	H29	1.091070
C11	H31	1.090709
C11	H30	1.091225
C12	H34	1.091525
C12	H32	1.089946
C12	H33	1.091290
C13	C14	1.502926
C13	H35	1.087742
C13	H36	1.090473
C14	C16	1.391640
C14	C17	1.392303
C15	H38	1.078386
C16	H39	1.083471
C16	C19	1.387520
C17	H40	1.083931
C17	C20	1.386685
C18	H41	1.077694
C19	H42	1.081674
C19	C21	1.385670
C20	H43	1.081620
C20	C21	1.385943

Solvation input


CPCM Dielectric	-0.12054447Eh
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	-1323.17611621	Eh
Nuclear Repulsion	1864.54459658	Eh
Electronic Energy	-3187.72071279	Eh
One Electron Energy	-5487.93014042	Eh
Two Electron Energy	2300.20942763	Eh
Potential Energy	-2641.66061472	Eh
Kinetic Energy	1318.48449851	Eh
Virial Ratio	2.00355834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.82801	-38.58887	4.23913
y	2.24428	-5.50142	-3.25714
z	4.64144	-5.24799	-0.60656
μ [Debye]			13.67551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17611621	Eh
Dispersion correction	-0.02478981	Eh
Final Single Point Energy	-1323.20090602	Eh
CPCM Dielectric	-0.12054447	Eh
Nuclear Repulsion	1864.54459658	Eh

Report data

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