tetraconazole_CONF119_water

Title:	tetraconazole_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206027
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_CONF119_water
Cl	-1.746718	0.172503	-2.917173
Cl	-3.292486	3.676406	0.807767
F	4.028389	-1.201384	-0.411536
F	3.841189	0.722466	-1.373925
F	3.642567	-0.045488	2.044315
F	3.446461	1.912350	1.091416
O	2.110287	-0.072893	-0.209875
N	-1.084173	-2.671092	0.768802
N	-1.877842	-3.340634	-0.068386
N	-2.878659	-3.083399	1.924205
C	0.035009	-1.109268	-0.763005
C	0.193562	-2.151063	0.343077
C	1.394311	-0.683547	-1.292561
C	-0.805866	0.079591	-0.365760
C	-1.642295	0.724222	-1.276263
C	-0.756093	0.612714	0.920143
C	3.437780	0.015583	-0.287255
C	-2.410576	1.826079	-0.932947
C	-1.509152	1.711508	1.297202
C	-1.695850	-2.517010	1.941681
C	-2.336512	2.307450	0.361633
C	4.000561	0.685667	0.964353
C	-2.933322	-3.565952	0.670541
H	-0.445738	-1.617925	-1.601162
H	0.798761	-2.977513	-0.030389
H	0.697809	-1.763488	1.225654
H	1.925369	-1.557843	-1.675438
H	1.277674	0.031130	-2.109808
H	-0.111086	0.169400	1.665827
H	-3.051740	2.297308	-1.664482
H	-1.444815	2.092484	2.306347
H	-1.243033	-2.009203	2.778420
H	5.087304	0.775528	0.926198
H	-3.782214	-4.109208	0.286919

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	1.734325
Cl2	C21	1.728283
F3	C17	1.358408
F4	C17	1.357672
F5	C22	1.352429
F6	C22	1.352007
O7	C13	1.434479
O7	C17	1.332687
N8	C12	1.443703
N8	N9	1.333822
N8	C20	1.331741
N9	C23	1.307983
N10	C23	1.344440
N10	C20	1.311541
C11	C12	1.527709
C11	C13	1.519661
C11	C14	1.509391
C11	H24	1.091951
C12	H25	1.090304
C12	H26	1.087852
C13	H27	1.092250
C13	H28	1.091907
C14	C15	1.394338
C14	C16	1.392926
C15	C18	1.386438
C16	C19	1.384420
C16	H29	1.081021
C17	C22	1.527173
C18	C21	1.383163
C18	H30	1.080875
C19	C21	1.383821
C19	H31	1.080581
C20	H32	1.078445
C22	H33	1.091119
C23	H34	1.078383

Solvation input


CPCM Dielectric	-0.03127714Eh
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	-2061.43323104	Eh
Nuclear Repulsion	2349.65542348	Eh
Electronic Energy	-4411.08865452	Eh
One Electron Energy	-7511.09413771	Eh
Two Electron Energy	3100.00548319	Eh
Potential Energy	-4117.31290787	Eh
Kinetic Energy	2055.87967683	Eh
Virial Ratio	2.00270130
Dispersion correction	-0.018644624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33646	9.35552	2.01906
y	-14.64433	14.62184	-0.02248
z	3.51198	-3.56556	-0.05358
μ [Debye]			5.13416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43323104	Eh
Final Single Point Energy	-2061.45187566
CPCM Dielectric	-0.03127714	Eh
Nuclear Repulsion	2349.65542348	Eh
Dispersion correction	-0.018644624	Eh

Report data

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