triticonazole_Z_CONF7_water

Title:	triticonazole_Z_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205548
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_Z_CONF7_water
Cl	5.933083	0.048523	-0.268869
O	-2.696136	0.278173	1.659142
N	-2.150872	-1.818239	-0.332444
N	-2.161977	-2.427404	0.860393
N	-0.562419	-3.299466	-0.442481
C	-3.158665	1.864590	-0.124151
C	-2.450578	0.552833	0.302873
C	-2.400132	2.225792	-1.407948
C	-0.990567	0.824751	-0.036848
C	-0.937613	1.852630	-1.133768
C	-2.937329	-0.632364	-0.566788
C	-2.919895	2.943916	0.935214
C	-4.658090	1.720598	-0.351016
C	0.008164	0.185123	0.578255
C	1.447087	0.224366	0.330077
C	-1.179316	-2.332997	-1.081876
C	2.098805	1.118065	-0.526750
C	2.236319	-0.721452	0.996179
C	-1.195691	-3.305265	0.741693
C	3.471125	1.066661	-0.710902
C	3.607077	-0.786498	0.821970
C	4.217820	0.113958	-0.036635
H	-2.517729	3.279362	-1.663852
H	-2.788089	1.656021	-2.255705
H	-0.374347	2.728277	-0.801504
H	-0.430225	1.483965	-2.028809
H	-2.866468	-0.406156	-1.628613
H	-3.979436	-0.861542	-0.345952
H	-3.453646	2.730040	1.861276
H	-1.864418	3.071090	1.184570
H	-3.283379	3.904198	0.565134
H	-5.164107	1.346423	0.541175
H	-5.095338	2.691994	-0.588499
H	-4.898058	1.053730	-1.180159
H	-2.552686	-0.665248	1.826676
H	-0.260819	-0.503854	1.374354
H	-0.969194	-1.988582	-2.081887
H	1.551184	1.877848	-1.062251
H	1.762103	-1.430848	1.663768
H	-0.948096	-3.982265	1.543902
H	3.950270	1.769314	-1.378908
H	4.188205	-1.530952	1.348876

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	1.732149
O2	C7	1.405419
O2	H35	0.968859
N3	C11	1.442127
N3	N4	1.339427
N3	C16	1.330618
N4	C19	1.310892
N5	C19	1.342883
N5	C16	1.312802
C6	C7	1.550627
C6	C8	1.534267
C6	C12	1.531081
C6	C13	1.523311
C7	C11	1.548525
C7	C9	1.523477
C8	C10	1.534075
C8	H24	1.092631
C8	H23	1.090562
C9	C10	1.504185
C9	C14	1.336016
C10	H26	1.092911
C10	H25	1.092898
C11	H28	1.089623
C11	H27	1.087963
C12	H30	1.091963
C12	H31	1.091431
C12	H29	1.090057
C13	H32	1.091817
C13	H33	1.091418
C13	H34	1.090768
C14	C15	1.460696
C14	H36	1.086653
C15	C18	1.400411
C15	C17	1.399138
C16	H37	1.078330
C17	C20	1.385574
C17	H38	1.078851
C18	C21	1.383314
C18	H39	1.083420
C19	H40	1.078504
C20	C22	1.385580
C20	H41	1.081450
C21	C22	1.386012
C21	H42	1.081458

Solvation input


CPCM Dielectric	-0.03232128Eh
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	-1359.61975757	Eh
Nuclear Repulsion	1960.78036850	Eh
Electronic Energy	-3320.40012606	Eh
One Electron Energy	-5752.56405292	Eh
Two Electron Energy	2432.16392686	Eh
Potential Energy	-2714.62359049	Eh
Kinetic Energy	1355.00383292	Eh
Virial Ratio	2.00340658
Dispersion correction	-0.024135363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.15508	34.56029	-1.59480
y	15.12325	-14.21181	0.91144
z	-2.51854	0.93697	-1.58158
μ [Debye]			6.16116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61975757	Eh
Final Single Point Energy	-1359.64389293
CPCM Dielectric	-0.03232128	Eh
Nuclear Repulsion	1960.7803685	Eh
Dispersion correction	-0.024135363	Eh

Report data

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