triticonazole_E_CONF31_water

Title:	triticonazole_E_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205617
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF31_water
O	0.929774	0.322020	-1.385031
N	1.052063	-2.409003	-0.380994
N	0.817289	-2.863250	0.852329
N	-0.764158	-3.590888	-0.563798
C	3.226242	0.745749	-0.537342
C	1.882737	-0.052605	-0.427870
C	3.926911	0.401049	0.788842
C	1.518933	0.208007	1.018385
C	2.801294	0.125115	1.805158
C	2.164718	-1.542697	-0.679174
C	2.922826	2.245350	-0.589892
C	4.061559	0.379227	-1.757705
C	0.381829	0.643892	1.567215
C	0.101216	-2.843525	-1.209104
C	-0.277740	-3.562404	0.692039
H	4.578214	1.214756	1.109942
H	4.566847	-0.475510	0.671573
H	2.798985	0.831184	2.635479
H	2.909577	-0.870147	2.244041
H	3.015890	-1.889919	-0.097355
H	2.411282	-1.690256	-1.730264
H	2.422693	2.531811	-1.517197
H	2.305342	2.584443	0.244610
H	3.856355	2.808378	-0.547723
H	4.939693	1.025444	-1.816407
H	4.427408	-0.648191	-1.729502
H	3.499453	0.512730	-2.684708
H	0.585712	1.195272	-1.168278
H	0.083962	-2.607396	-2.261449
H	-0.739763	-4.084163	1.515843
C	-0.954466	0.871455	0.997380
C	-3.515519	1.418756	0.028282
C	-1.650054	2.018469	1.393719
C	-1.600304	-0.010281	0.130642
C	-2.868970	0.256053	-0.358940
C	-2.916672	2.303681	0.912033
H	-1.188362	2.710347	2.087960
H	-1.121510	-0.931012	-0.159013
H	-3.347542	-0.443381	-1.031385
H	-3.427701	3.203943	1.225532
Cl	-5.099103	1.761927	-0.584895
H	0.455652	0.936943	2.612029

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	1.401656
O1	H28	0.963291
N2	C10	1.441318
N2	N3	1.335120
N2	C14	1.333674
N3	C15	1.309045
N4	C15	1.347049
N4	C14	1.312952
C5	C6	1.566639
C5	C7	1.538999
C5	C11	1.530891
C5	C12	1.523607
C6	C10	1.537219
C6	C8	1.513911
C7	C9	1.541445
C7	H17	1.091616
C7	H16	1.090605
C8	C9	1.506762
C8	C13	1.335745
C9	H19	1.093110
C9	H18	1.089941
C10	H21	1.089659
C10	H20	1.087920
C11	H23	1.092092
C11	H22	1.091828
C11	H24	1.090988
C12	H27	1.092301
C12	H25	1.091862
C12	H26	1.090976
C13	C31	1.470436
C13	H42	1.087642
C14	H29	1.078649
C15	H30	1.079051
C31	C33	1.398774
C31	C34	1.394919
C32	Cl41	1.732481
C32	C36	1.386624
C32	C35	1.385585
C33	C36	1.384806
C33	H37	1.083432
C34	C35	1.385690
C34	H38	1.077446
C35	H39	1.081860
C36	H40	1.081621

Solvation input


CPCM Dielectric	-0.02911732Eh
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	-1359.60979170	Eh
Nuclear Repulsion	1991.53162993	Eh
Electronic Energy	-3351.14142163	Eh
One Electron Energy	-5814.35795607	Eh
Two Electron Energy	2463.21653444	Eh
Potential Energy	-2714.59257416	Eh
Kinetic Energy	1354.98278246	Eh
Virial Ratio	2.00341481
Dispersion correction	-0.025187568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.21471	-35.55707	2.65765
y	3.53947	-2.19604	1.34343
z	0.35189	-0.29326	0.05863
μ [Debye]			7.57069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.6097917	Eh
Final Single Point Energy	-1359.63497927
CPCM Dielectric	-0.02911732	Eh
Nuclear Repulsion	1991.53162993	Eh
Dispersion correction	-0.025187568	Eh

Report data

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