tetraconazole_CONF232_water

Title:	tetraconazole_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205976
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF232_water
Cl	-1.907089	0.499334	-2.831296
Cl	-3.005110	3.665630	1.330376
F	3.315845	-1.553391	0.231429
F	4.093718	-0.287589	-1.333719
F	3.051188	0.680899	1.873501
F	3.941730	1.895976	0.290712
O	2.039137	0.104705	-0.551920
N	-1.115533	-2.754617	0.487453
N	-1.528025	-2.633883	1.750957
N	-3.085113	-3.673812	0.514637
C	-0.038576	-1.069675	-0.951589
C	0.151715	-2.226773	0.028588
C	1.291535	-0.619047	-1.541255
C	-0.803531	0.098174	-0.377154
C	-1.661528	0.873233	-1.155323
C	-0.641018	0.487981	0.950490
C	3.276390	-0.281514	-0.250306
C	-2.345542	1.967771	-0.648245
C	-1.306546	1.575434	1.488609
C	-2.052053	-3.369336	-0.233390
C	-2.158438	2.306950	0.679380
C	3.876412	0.647173	0.803628
C	-2.706201	-3.200963	1.715556
H	-0.589775	-1.471753	-1.805746
H	0.698086	-3.026494	-0.471513
H	0.719476	-1.953623	0.913690
H	1.840217	-1.481673	-1.923742
H	1.121241	0.059026	-2.377193
H	0.019972	-0.066642	1.600765
H	-3.008556	2.541580	-1.280360
H	-1.156196	1.844466	2.524543
H	-1.938141	-3.587567	-1.283739
H	4.870808	0.326727	1.115963
H	-3.321186	-3.275650	2.598486

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	C15	1.734643
Cl2	C21	1.728196
F3	C17	1.360624
F4	C17	1.357146
F5	C22	1.351577
F6	C22	1.351613
O7	C13	1.435796
O7	C17	1.330763
N8	C12	1.447444
N8	N9	1.334604
N8	C20	1.332128
N9	C23	1.308026
N10	C23	1.345127
N10	C20	1.311283
C11	C12	1.528343
C11	C13	1.523144
C11	C14	1.509637
C11	H24	1.093193
C12	H25	1.090035
C12	H26	1.086448
C13	H27	1.091546
C13	H28	1.089759
C14	C15	1.393708
C14	C16	1.393197
C15	C18	1.386729
C16	C19	1.383855
C16	H29	1.080450
C17	C22	1.527502
C18	C21	1.382982
C18	H30	1.080932
C19	C21	1.384084
C19	H31	1.080806
C20	H32	1.078811
C22	H33	1.090441
C23	H34	1.078587

Solvation input


CPCM Dielectric	-0.03337536Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43033788	Eh
Nuclear Repulsion	2365.57149683	Eh
Electronic Energy	-4427.00183471	Eh
One Electron Energy	-7543.12332029	Eh
Two Electron Energy	3116.12148558	Eh
Potential Energy	-4117.31154056	Eh
Kinetic Energy	2055.88120268	Eh
Virial Ratio	2.00269915
Dispersion correction	-0.019233247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.34032	9.15682	1.81651
y	-15.70778	14.97113	-0.73666
z	0.64712	-1.73172	-1.08460
μ [Debye]			5.69426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43033788	Eh
Final Single Point Energy	-2061.44957113
CPCM Dielectric	-0.03337536	Eh
Nuclear Repulsion	2365.57149683	Eh
Dispersion correction	-0.019233247	Eh

Report data

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