triticonazole_Z_CONF8_water

Title:	triticonazole_Z_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432644
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_CONF8_water
Cl	5.888235	0.014536	-0.291009
O	-2.707230	0.064225	1.689165
N	-2.132868	-1.750849	-0.506496
N	-1.165085	-1.955644	-1.403992
N	-1.088173	-3.523501	0.198010
C	-3.165850	1.890924	0.056662
C	-2.461166	0.544864	0.391260
C	-2.382947	2.347103	-1.180711
C	-0.999728	0.843740	0.104342
C	-0.924924	1.961771	-0.898626
C	-2.962442	-0.571629	-0.547306
C	-2.941441	2.878840	1.204196
C	-4.661553	1.770328	-0.201367
C	-0.016238	0.148269	0.681858
C	1.422983	0.199076	0.438554
C	-2.066271	-2.683934	0.443356
C	2.189058	-0.886394	0.879964
C	2.092717	1.235960	-0.219109
C	-0.571249	-3.023906	-0.940262
C	3.554103	-0.954876	0.662838
C	3.459510	1.185057	-0.439346
C	4.181902	0.086177	-0.002894
H	-2.500001	3.415879	-1.363901
H	-2.748778	1.837160	-2.075207
H	-0.384917	2.814347	-0.480159
H	-0.385969	1.670277	-1.803614
H	-2.992095	-0.242001	-1.582605
H	-3.976297	-0.857461	-0.265881
H	-3.309548	3.865702	0.919268
H	-3.481231	2.584709	2.105879
H	-1.888357	2.994050	1.471624
H	-4.893433	1.157663	-1.073694
H	-5.183588	1.344508	0.657943
H	-5.090721	2.757237	-0.384065
H	-2.222824	0.610405	2.318774
H	-0.306409	-0.623225	1.389999
H	-2.752670	-2.730996	1.272679
H	1.702636	-1.704929	1.396496
H	1.562425	2.110899	-0.561786
H	0.266905	-3.469709	-1.452517
H	4.117576	-1.810558	1.008912
H	3.952693	2.001477	-0.948940

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	1.731969
O2	C7	1.405745
O2	H35	0.964038
N3	N4	1.335681
N3	C11	1.442366
N3	C16	1.333155
N4	C19	1.307238
N5	C19	1.346280
N5	C16	1.312152
C6	C12	1.530742
C6	C13	1.522580
C6	C8	1.533665
C6	C7	1.555768
C7	C11	1.542317
C7	C9	1.519029
C8	H24	1.092702
C8	H23	1.090661
C8	C10	1.534237
C9	C14	1.335836
C9	C10	1.503840
C10	H25	1.092524
C10	H26	1.092906
C11	H27	1.086912
C11	H28	1.090322
C12	H31	1.092601
C12	H29	1.091139
C12	H30	1.091292
C13	H33	1.091905
C13	H34	1.091583
C13	H32	1.090908
C14	C15	1.460526
C14	H36	1.086677
C15	C18	1.398640
C15	C17	1.399985
C16	H37	1.077560
C17	C20	1.383901
C17	H38	1.083241
C18	C21	1.385359
C18	H39	1.078960
C19	H40	1.078725
C20	H41	1.081416
C20	C22	1.386045
C21	H42	1.081414
C21	C22	1.385597

Solvation input


CPCM Dielectric	-0.03063398Eh
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	-1359.61923301	Eh
Nuclear Repulsion	1961.70663421	Eh
Electronic Energy	-3321.32586722	Eh
One Electron Energy	-5754.64347131	Eh
Two Electron Energy	2433.31760408	Eh
Potential Energy	-2714.62887283	Eh
Kinetic Energy	1355.00963982	Eh
Virial Ratio	2.00340189
Dispersion correction	-0.024300977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.49316	34.56057	-1.93259
y	16.46837	-14.34333	2.12504
z	1.00485	-0.79331	0.21153
μ [Debye]			7.32083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61923301	Eh
Final Single Point Energy	-1359.64353399
CPCM Dielectric	-0.03063398	Eh
Nuclear Repulsion	1961.70663421	Eh
Dispersion correction	-0.024300977	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License