tetraconazole_CONF29_water

Title:	tetraconazole_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433135
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF29_water
Cl	-0.978817	0.892743	-2.839192
Cl	-3.304123	3.413082	1.257471
F	4.094053	-1.284553	0.171852
F	3.116137	-0.339551	-1.503384
F	4.011899	1.110828	1.562333
F	3.066010	2.050406	-0.168545
O	2.059499	-0.418107	0.468529
N	-1.628989	-2.753767	-0.035256
N	-1.144464	-3.513201	0.952649
N	-3.247936	-2.880438	1.410788
C	0.105313	-1.126361	-0.784762
C	-0.806685	-2.312184	-1.135350
C	1.229736	-1.547301	0.151990
C	-0.709814	0.033664	-0.272156
C	-1.260245	0.983977	-1.130241
C	-1.014180	0.163970	1.081262
C	3.231400	-0.284789	-0.150753
C	-2.054348	2.026465	-0.677616
C	-1.807551	1.188788	1.566912
C	-2.872436	-2.375573	0.260492
C	-2.318319	2.117666	0.677098
C	3.882913	1.046460	0.218174
C	-2.150435	-3.560618	1.787941
H	0.565666	-0.848009	-1.733987
H	-1.473745	-2.027472	-1.947632
H	-0.215500	-3.156114	-1.488712
H	0.867222	-1.923378	1.105966
H	1.801722	-2.355867	-0.307346
H	-0.627488	-0.551280	1.795667
H	-2.458040	2.749997	-1.371908
H	-2.019364	1.256080	2.624591
H	-3.466672	-1.754441	-0.391188
H	4.860627	1.167404	-0.249502
H	-2.091118	-4.119968	2.708289

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	1.734370
Cl2	C21	1.728220
F3	C17	1.359328
F4	C17	1.358637
F5	C22	1.351867
F6	C22	1.350848
O7	C17	1.332155
O7	C13	1.436587
N8	C12	1.442701
N8	N9	1.336960
N8	C20	1.332913
N9	C23	1.308411
N10	C23	1.345139
N10	C20	1.311133
C11	C12	1.536499
C11	C13	1.522834
C11	H24	1.091070
C11	C14	1.507599
C12	H26	1.089304
C12	H25	1.088959
C13	H27	1.087621
C13	H28	1.091758
C14	C16	1.393326
C14	C15	1.393693
C15	C18	1.386452
C16	C19	1.384032
C16	H29	1.082353
C17	C22	1.527351
C18	C21	1.383202
C18	H30	1.080975
C19	C21	1.384004
C19	H31	1.080776
C20	H32	1.078707
C22	H33	1.090538
C23	H34	1.078625

Solvation input


CPCM Dielectric	-0.03053268Eh
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	-2061.43179543	Eh
Nuclear Repulsion	2379.28018107	Eh
Electronic Energy	-4440.71197650	Eh
One Electron Energy	-7570.63307586	Eh
Two Electron Energy	3129.92109936	Eh
Potential Energy	-4117.30989776	Eh
Kinetic Energy	2055.87810233	Eh
Virial Ratio	2.00270137
Dispersion correction	-0.019725296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.32972	11.92397	0.59426
y	-18.01879	17.45362	-0.56516
z	2.72905	-4.07244	-1.34338
μ [Debye]			4.00060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43179543	Eh
Final Single Point Energy	-2061.45152073
CPCM Dielectric	-0.03053268	Eh
Nuclear Repulsion	2379.28018107	Eh
Dispersion correction	-0.019725296	Eh

Report data

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