tetraconazole_CONF102_water

Title:	tetraconazole_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206033
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_CONF102_water
Cl	-0.785717	0.648477	-2.872946
Cl	-3.191131	3.349985	1.058567
F	3.499090	-0.796289	-1.097112
F	2.210165	0.919779	-0.879515
F	3.490825	1.566231	1.494101
F	4.751644	1.486911	-0.286942
O	2.176265	-0.658672	0.705537
N	-1.610062	-2.806399	0.030393
N	-1.225526	-3.494093	1.110356
N	-3.347118	-2.800564	1.338584
C	0.229486	-1.289235	-0.712730
C	-0.698023	-2.472979	-1.036043
C	1.317244	-1.719527	0.266283
C	-0.577586	-0.098825	-0.266618
C	-1.101939	0.816947	-1.176390
C	-0.903652	0.093758	1.073726
C	2.931909	0.012757	-0.170907
C	-1.901320	1.880214	-0.786907
C	-1.701001	1.143009	1.497338
C	-2.865303	-2.387944	0.191544
C	-2.191234	2.032330	0.557178
C	4.046898	0.733784	0.586278
C	-2.299173	-3.464780	1.857747
H	0.708497	-1.066509	-1.667553
H	-1.298829	-2.227808	-1.910130
H	-0.115209	-3.357812	-1.288767
H	0.904627	-2.116301	1.190264
H	1.906601	-2.519334	-0.185969
H	-0.536130	-0.592459	1.825553
H	-2.288688	2.572825	-1.520856
H	-1.933153	1.258496	2.546541
H	-3.391317	-1.808919	-0.551213
H	4.714392	0.035125	1.089173
H	-2.328169	-3.952501	2.819365

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	1.733978
Cl2	C21	1.728410
F3	C17	1.354291
F4	C17	1.358576
F5	C22	1.351417
F6	C22	1.351436
O7	C13	1.433972
O7	C17	1.337897
N8	C12	1.442314
N8	N9	1.336829
N8	C20	1.332931
N9	C23	1.308499
N10	C23	1.344954
N10	C20	1.310764
C11	C12	1.538198
C11	C13	1.525397
C11	C14	1.505808
C11	H24	1.091213
C12	H26	1.089253
C12	H25	1.088625
C13	H28	1.091588
C13	H27	1.086933
C14	C15	1.393294
C14	C16	1.392813
C15	C18	1.386089
C16	C19	1.384247
C16	H29	1.082225
C17	C22	1.528532
C18	C21	1.383385
C18	H30	1.080946
C19	C21	1.383879
C19	H31	1.080768
C20	H32	1.078725
C22	H33	1.089301
C23	H34	1.078620

Solvation input


CPCM Dielectric	-0.03106934Eh
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	-2061.43022325	Eh
Nuclear Repulsion	2404.48460233	Eh
Electronic Energy	-4465.91482558	Eh
One Electron Energy	-7621.07093313	Eh
Two Electron Energy	3155.15610755	Eh
Potential Energy	-4117.31294355	Eh
Kinetic Energy	2055.88272031	Eh
Virial Ratio	2.00269836
Dispersion correction	-0.020401115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.02176	11.66845	0.64669
y	-21.22434	19.73592	-1.48842
z	5.45853	-6.04073	-0.58220
μ [Debye]			4.38235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43022325	Eh
Final Single Point Energy	-2061.45062436
CPCM Dielectric	-0.03106934	Eh
Nuclear Repulsion	2404.48460233	Eh
Dispersion correction	-0.020401115	Eh

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