triticonazole_Z_CONF30_water

Title:	triticonazole_Z_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432651
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF30_water
Cl	5.893820	-0.043806	-0.278048
O	-2.581645	0.325518	1.731637
N	-2.139435	-1.794510	-0.286383
N	-1.217055	-2.099666	-1.202901
N	-0.983186	-3.407108	0.604857
C	-3.170730	1.884230	-0.118247
C	-2.464007	0.584847	0.355645
C	-2.438487	2.168267	-1.437052
C	-1.016429	0.826445	-0.011755
C	-0.978717	1.758418	-1.191691
C	-2.990215	-0.639344	-0.435617
C	-2.892942	3.010431	0.879429
C	-4.677126	1.746880	-0.301591
C	-0.014475	0.241488	0.649918
C	1.419702	0.245777	0.376904
C	-1.977206	-2.569971	0.785624
C	2.058101	0.999276	-0.614542
C	2.220619	-0.596161	1.158802
C	-0.555531	-3.067266	-0.624993
C	3.426481	0.914426	-0.815253
C	3.587714	-0.693661	0.969973
C	4.184116	0.067012	-0.023035
H	-2.531041	3.214645	-1.730354
H	-2.870105	1.580669	-2.250405
H	-0.363192	2.633003	-0.967687
H	-0.534965	1.286304	-2.072043
H	-3.059768	-0.436898	-1.501820
H	-3.992328	-0.901644	-0.091957
H	-1.828748	3.141434	1.085399
H	-3.264830	3.954768	0.477983
H	-3.394279	2.844305	1.833379
H	-4.946099	1.030663	-1.079139
H	-5.174386	1.441606	0.622707
H	-5.108343	2.706825	-0.590932
H	-3.510743	0.176433	1.943685
H	-0.282561	-0.379533	1.498763
H	-2.610294	-2.512650	1.655824
H	1.502813	1.669574	-1.251519
H	1.760597	-1.196062	1.934267
H	0.269247	-3.557713	-1.117707
H	3.893393	1.508323	-1.589161
H	4.176364	-1.356388	1.589398

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	C22	1.732166
O2	C7	1.405149
O2	H35	0.964580
N3	N4	1.335631
N3	C11	1.442396
N3	C16	1.332988
N4	C19	1.306844
N5	C19	1.345701
N5	C16	1.312079
C6	C12	1.529984
C6	C13	1.523716
C6	C8	1.534960
C6	C7	1.553199
C7	C11	1.549721
C7	C9	1.512889
C8	H24	1.092295
C8	H23	1.090642
C8	C10	1.535938
C9	C14	1.335626
C9	C10	1.504076
C10	H25	1.092679
C10	H26	1.093081
C11	H27	1.087479
C11	H28	1.091391
C12	H29	1.091831
C12	H30	1.091436
C12	H31	1.090393
C13	H33	1.093063
C13	H34	1.091403
C13	H32	1.090823
C14	C15	1.459938
C14	H36	1.085392
C15	C17	1.399385
C15	C18	1.400604
C16	H37	1.077652
C17	C20	1.385622
C17	H38	1.078603
C18	C21	1.383514
C18	H39	1.082981
C19	H40	1.078686
C20	H41	1.081505
C20	C22	1.385543
C21	H42	1.081389
C21	C22	1.385779

Solvation input


CPCM Dielectric	-0.03631100Eh
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	-1359.61669661	Eh
Nuclear Repulsion	1963.25383464	Eh
Electronic Energy	-3322.87053125	Eh
One Electron Energy	-5758.07312355	Eh
Two Electron Energy	2435.20259230	Eh
Potential Energy	-2714.63098674	Eh
Kinetic Energy	1355.01429013	Eh
Virial Ratio	2.00339657
Dispersion correction	-0.024340058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.83453	34.72645	-3.10807
y	15.77363	-14.27588	1.49776
z	-1.05733	0.77607	-0.28126
μ [Debye]			8.79862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61669661	Eh
Final Single Point Energy	-1359.64103667
CPCM Dielectric	-0.036311	Eh
Nuclear Repulsion	1963.25383464	Eh
Dispersion correction	-0.024340058	Eh

Report data

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