triticonazole_Z_CONF4_water

Title:	triticonazole_Z_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467083
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_Z_CONF4_water
Cl	-5.955280	0.231503	0.133974
O	2.665636	0.030326	-1.624662
N	2.157619	-1.802857	0.495113
N	2.420078	-2.726692	-0.446077
N	0.586332	-3.210718	0.623560
C	3.149155	1.862952	-0.003292
C	2.438116	0.516873	-0.328551
C	2.403296	2.319257	1.256509
C	0.985991	0.810235	0.001105
C	0.946942	1.864262	1.071046
C	2.945433	-0.592988	0.618138
C	2.889559	2.855569	-1.139716
C	4.650967	1.740714	0.213823
C	-0.017475	0.176672	-0.617124
C	-1.459020	0.261216	-0.393950
C	1.043768	-2.077416	1.137138
C	-2.071620	0.972741	0.643641
C	-2.290293	-0.456807	-1.262044
C	1.453873	-3.581440	-0.350329
C	-3.447220	0.968916	0.804449
C	-3.665943	-0.469328	-1.115310
C	-4.237439	0.246084	-0.074750
H	2.482016	3.397695	1.397754
H	2.837941	1.857164	2.145507
H	0.304316	2.692720	0.763024
H	0.528329	1.481331	2.005132
H	2.893763	-0.281801	1.659567
H	3.976777	-0.859617	0.395949
H	3.276227	3.836658	-0.860913
H	3.394178	2.565131	-2.062980
H	1.827054	2.978347	-1.362975
H	4.902232	1.138850	1.088389
H	5.149488	1.303248	-0.653473
H	5.085714	2.729013	0.373465
H	2.230423	0.614010	-2.257942
H	0.254275	-0.523571	-1.403194
H	0.605097	-1.515748	1.945618
H	-1.486924	1.532194	1.356746
H	-1.848057	-1.023213	-2.072513
H	1.343997	-4.469791	-0.948471
H	-3.894037	1.522708	1.619028
H	-4.281498	-1.035205	-1.801452
H	-0.249044	-3.701727	0.920904

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	C22	1.730536
O2	C7	1.402996
O2	H35	0.964956
N3	C11	1.448989
N3	N4	1.344691
N3	C16	1.314626
N4	C19	1.293566
N5	H43	1.013586
N5	C16	1.325663
N5	C19	1.355921
C6	C13	1.522340
C6	C12	1.531058
C6	C8	1.533499
C6	C7	1.556695
C7	C11	1.544468
C7	C9	1.517696
C8	H24	1.092137
C8	H23	1.090493
C8	C10	1.537005
C9	C10	1.502422
C9	C14	1.338116
C10	H26	1.092881
C10	H25	1.092789
C11	H28	1.088177
C11	H27	1.088155
C12	H31	1.092628
C12	H29	1.090770
C12	H30	1.091518
C13	H33	1.091834
C13	H34	1.091433
C13	H32	1.090981
C14	H36	1.087242
C14	C15	1.461166
C15	C17	1.399336
C15	C18	1.400057
C16	H37	1.077749
C17	C20	1.384973
C17	H38	1.078599
C18	H39	1.083166
C18	C21	1.383510
C19	H40	1.076575
C20	H41	1.081605
C20	C22	1.385613
C21	H42	1.081626
C21	C22	1.386069

Solvation input


CPCM Dielectric	-0.12356280Eh
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	-1360.07539494	Eh
Nuclear Repulsion	1976.51050503	Eh
Electronic Energy	-3336.58589997	Eh
One Electron Energy	-5762.09898054	Eh
Two Electron Energy	2425.51308057	Eh
Potential Energy	-2715.37626548	Eh
Kinetic Energy	1355.30087054	Eh
Virial Ratio	2.00352285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	35.45911	-33.23826	2.22086
y	12.79072	-16.12664	-3.33592
z	2.14012	-0.01338	2.12675
μ [Debye]			11.53193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.07539494	Eh
Dispersion correction	-0.02453296	Eh
Final Single Point Energy	-1360.09992789	Eh
CPCM Dielectric	-0.1235628	Eh
Nuclear Repulsion	1976.51050503	Eh

Report data

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