tetraconazole_CONF330_water

Title:	tetraconazole_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205937
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_CONF330_water
Cl	-1.660046	-0.325719	-2.684155
Cl	-4.724661	3.139556	-0.020907
F	4.244221	1.400651	0.348167
F	3.335332	0.067328	1.784100
F	5.247950	-0.777987	-1.030803
F	4.311934	-2.106489	0.430294
O	2.708706	-0.056939	-0.358172
N	-0.824641	-2.020041	0.873287
N	-0.935974	-3.009051	-0.016785
N	-2.839533	-2.785911	1.150635
C	0.313182	-0.168863	-0.263196
C	0.334650	-1.161992	0.904834
C	1.526012	0.752713	-0.243036
C	-0.948283	0.658618	-0.244643
C	-1.893197	0.643913	-1.267793
C	-1.222488	1.473879	0.853056
C	3.721488	0.155894	0.483655
C	-3.056150	1.399182	-1.210157
C	-2.370340	2.240181	0.940782
C	-1.967199	-1.890802	1.546652
C	-3.281563	2.192972	-0.100777
C	4.829039	-0.870031	0.250263
C	-2.153470	-3.437161	0.193800
H	0.355303	-0.748498	-1.186659
H	1.220879	-1.791777	0.859913
H	0.341803	-0.651786	1.867869
H	1.496804	1.427497	-1.098701
H	1.544358	1.363246	0.661701
H	-0.522253	1.515907	1.678140
H	-3.771867	1.364796	-2.019482
H	-2.547161	2.859299	1.808686
H	-2.112137	-1.155505	2.322443
H	5.673595	-0.723276	0.924192
H	-2.564094	-4.262751	-0.365839

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	1.732232
Cl2	C21	1.727696
F3	C17	1.356844
F4	C17	1.359455
F5	C22	1.350958
F6	C22	1.352271
O7	C13	1.437900
O7	C17	1.334053
N8	C12	1.442636
N8	N9	1.335202
N8	C20	1.332502
N9	C23	1.307639
N10	C23	1.345490
N10	C20	1.311113
C11	C12	1.533317
C11	C13	1.523373
C11	C14	1.508762
C11	H24	1.091116
C12	H26	1.089861
C12	H25	1.088140
C13	H28	1.091621
C13	H27	1.090114
C14	C16	1.394554
C14	C15	1.392808
C15	C18	1.387881
C16	C19	1.382924
C16	H29	1.082986
C17	C22	1.527633
C18	C21	1.382620
C18	H30	1.080944
C19	C21	1.384703
C19	H31	1.080662
C20	H32	1.078666
C22	H33	1.090409
C23	H34	1.078613

Solvation input


CPCM Dielectric	-0.03445764Eh
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	-2061.43276705	Eh
Nuclear Repulsion	2328.69851747	Eh
Electronic Energy	-4390.13128452	Eh
One Electron Energy	-7469.07779831	Eh
Two Electron Energy	3078.94651379	Eh
Potential Energy	-4117.30482911	Eh
Kinetic Energy	2055.87206206	Eh
Virial Ratio	2.00270479
Dispersion correction	-0.019226617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15986	9.38752	1.22765
y	-3.10759	4.89955	1.79195
z	7.51107	-6.06658	1.44448
μ [Debye]			6.63052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43276705	Eh
Final Single Point Energy	-2061.45199367
CPCM Dielectric	-0.03445764	Eh
Nuclear Repulsion	2328.69851747	Eh
Dispersion correction	-0.019226617	Eh

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