tetraconazole_CONF359_water

Title:	tetraconazole_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205927
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_CONF359_water
Cl	-1.364541	0.146292	-2.342929
Cl	-2.876190	3.344492	1.656413
F	3.544700	0.360873	1.158920
F	4.288163	-0.836978	-0.472710
F	4.935380	1.783131	-0.664856
F	2.826401	2.348909	-0.607393
O	2.124685	-0.277294	-0.444353
N	-1.877036	-2.893258	0.145466
N	-2.783457	-2.735147	1.112425
N	-3.790709	-2.915575	-0.884671
C	0.144000	-1.536803	-0.190608
C	-0.457131	-2.812584	0.404990
C	1.612176	-1.454342	0.190679
C	-0.620259	-0.310169	0.238875
C	-1.322235	0.501479	-0.645702
C	-0.658229	0.044757	1.585055
C	3.369049	0.113105	-0.163085
C	-2.020379	1.624920	-0.224749
C	-1.342598	1.156773	2.039436
C	-2.490248	-2.990153	-1.033421
C	-2.018358	1.942466	1.120375
C	3.684359	1.370535	-0.971451
C	-3.908504	-2.762329	0.446564
H	0.103494	-1.632722	-1.276577
H	0.033848	-3.687635	-0.019739
H	-0.327150	-2.855630	1.484433
H	1.736527	-1.399485	1.274391
H	2.138018	-2.340951	-0.170253
H	-0.135364	-0.564078	2.312099
H	-2.553296	2.237972	-0.937493
H	-1.347047	1.402684	3.091773
H	-1.960600	-3.132612	-1.962006
H	3.610139	1.197485	-2.045042
H	-4.859621	-2.666437	0.945957

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	1.734511
Cl2	C21	1.728840
F3	C17	1.356444
F4	C17	1.357680
F5	C22	1.352512
F6	C22	1.351239
O7	C13	1.432262
O7	C17	1.334153
N8	C12	1.445680
N8	N9	1.334769
N8	C20	1.332363
N9	C23	1.307609
N10	C23	1.345194
N10	C20	1.311063
C11	C12	1.530919
C11	C13	1.519118
C11	C14	1.507706
C11	H24	1.090949
C12	H25	1.089573
C12	H26	1.088092
C13	H27	1.092202
C13	H28	1.092180
C14	C16	1.392701
C14	C15	1.390690
C15	C18	1.388066
C16	C19	1.382535
C16	H29	1.082895
C17	C22	1.527745
C18	C21	1.382099
C18	H30	1.080665
C19	C21	1.385149
C19	H31	1.080697
C20	H32	1.078467
C22	H33	1.089978
C23	H34	1.078523

Solvation input


CPCM Dielectric	-0.03690933Eh
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	-2061.43194810	Eh
Nuclear Repulsion	2364.80754589	Eh
Electronic Energy	-4426.23949399	Eh
One Electron Energy	-7541.61149031	Eh
Two Electron Energy	3115.37199633	Eh
Potential Energy	-4117.32395637	Eh
Kinetic Energy	2055.89200828	Eh
Virial Ratio	2.00269466
Dispersion correction	-0.019115008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.95915	13.34365	1.38450
y	-20.67199	19.04242	-1.62957
z	4.00177	-4.25298	-0.25122
μ [Debye]			5.47252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4319481	Eh
Final Single Point Energy	-2061.45106311
CPCM Dielectric	-0.03690933	Eh
Nuclear Repulsion	2364.80754589	Eh
Dispersion correction	-0.019115008	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License