triticonazole_E_CONF4_water

Title:	triticonazole_E_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432682
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_E_CONF4_water
O	1.178071	0.707005	-1.341020
N	0.778880	-2.036138	-0.441662
N	0.403864	-2.607891	0.704943
N	-1.239389	-2.757899	-0.816053
C	3.438102	0.737844	-0.478965
C	2.010824	0.129154	-0.370067
C	4.080452	0.275221	0.836419
C	1.664699	0.395397	1.083268
C	2.950239	0.297401	1.875912
C	2.064236	-1.398903	-0.605636
C	3.339506	2.265672	-0.489853
C	4.228422	0.286645	-1.700589
C	0.494240	0.662326	1.659158
C	-0.211728	-2.128761	-1.332314
C	-0.807992	-3.018307	0.430735
H	4.917108	0.916310	1.116598
H	4.488711	-0.732090	0.728036
H	3.038764	1.146033	2.555318
H	2.960204	-0.599240	2.499328
H	2.758681	-1.898128	0.066880
H	2.395534	-1.595783	-1.624508
H	4.339496	2.696440	-0.412836
H	2.893297	2.641269	-1.410456
H	2.752424	2.656376	0.343788
H	5.195901	0.791826	-1.721013
H	4.434046	-0.784554	-1.700631
H	3.715318	0.533043	-2.632108
H	0.253958	0.520631	-1.143575
H	-0.130887	-1.762314	-2.343679
H	-1.402470	-3.543104	1.161948
C	-0.849518	0.786936	1.059471
C	-3.439174	1.003893	0.052894
C	-1.184205	1.793811	0.152079
C	-1.860452	-0.078438	1.481551
C	-3.147480	0.017224	0.981461
C	-2.469632	1.901243	-0.360840
H	-0.442249	2.522897	-0.145731
H	-1.638387	-0.845549	2.211432
H	-3.911316	-0.672443	1.313545
H	-2.706750	2.686045	-1.066066
Cl	-5.046343	1.126104	-0.584602
H	0.503943	0.760720	2.742813

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.403616
O1	H28	0.963174
N2	N3	1.335006
N2	C14	1.335344
N2	C10	1.443986
N3	C15	1.308521
N4	C14	1.310888
N4	C15	1.344766
C5	C11	1.531045
C5	C12	1.523336
C5	C6	1.555469
C5	C7	1.535210
C6	C8	1.517521
C6	C10	1.547031
C7	H17	1.092290
C7	C9	1.535715
C7	H16	1.090637
C8	C9	1.513440
C8	C13	1.331493
C9	H19	1.092113
C9	H18	1.090690
C10	H20	1.088006
C10	H21	1.089321
C11	H23	1.089810
C11	H22	1.091546
C11	H24	1.091912
C12	H26	1.090756
C12	H27	1.091657
C12	H25	1.091623
C13	H42	1.088156
C13	C31	1.476766
C14	H29	1.078739
C15	H30	1.078651
C31	C33	1.396128
C31	C34	1.396070
C32	C35	1.385943
C32	C36	1.384350
C32	Cl41	1.733300
C33	C36	1.388146
C33	H37	1.082015
C34	C35	1.384082
C34	H38	1.081896
C35	H39	1.081372
C36	H40	1.081426

Solvation input


CPCM Dielectric	-0.02730542Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60805752	Eh
Nuclear Repulsion	2020.69535309	Eh
Electronic Energy	-3380.30341061	Eh
One Electron Energy	-5872.62441737	Eh
Two Electron Energy	2492.32100676	Eh
Potential Energy	-2714.60769445	Eh
Kinetic Energy	1354.99963694	Eh
Virial Ratio	2.00340105
Dispersion correction	-0.026568408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.21215	-36.98767	2.22448
y	3.54822	-3.19140	0.35682
z	1.15973	-0.77858	0.38115
μ [Debye]			5.80783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60805752	Eh
Final Single Point Energy	-1359.63462593
CPCM Dielectric	-0.02730542	Eh
Nuclear Repulsion	2020.69535309	Eh
Dispersion correction	-0.026568408	Eh

Report data

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