tetraconazole_CONF209_water

Title:	tetraconazole_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205986
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_CONF209_water
Cl	-1.785663	0.378921	-2.818456
Cl	-1.622450	4.950729	-0.058698
F	3.271808	-0.840697	-0.872941
F	2.054122	0.925979	-0.663828
F	2.451452	0.878989	2.074872
F	4.266670	0.991842	0.865458
O	1.413020	-0.956514	0.356444
N	-1.248824	-3.138359	1.015472
N	-1.987212	-3.854105	0.164819
N	-0.597484	-5.189465	1.315720
C	-0.922536	-1.041752	-0.229710
C	-1.342607	-1.699506	1.086749
C	0.494703	-1.406890	-0.649414
C	-1.104931	0.454928	-0.185342
C	-1.493525	1.182528	-1.309462
C	-0.850099	1.186006	0.972519
C	2.445696	-0.194102	-0.009662
C	-1.657809	2.558423	-1.287476
C	-1.001568	2.560877	1.029055
C	-0.422923	-3.942818	1.682403
C	-1.411326	3.235764	-0.106656
C	3.248401	0.182596	1.234153
C	-1.562598	-5.071508	0.386862
H	-1.572369	-1.451584	-1.006142
H	-0.723971	-1.392702	1.927535
H	-2.369819	-1.424385	1.323128
H	0.610371	-2.487684	-0.745442
H	0.711300	-0.974785	-1.627416
H	-0.532911	0.681759	1.873962
H	-1.972720	3.087776	-2.175613
H	-0.800331	3.091400	1.948862
H	0.270654	-3.582853	2.426096
H	3.644161	-0.694678	1.745813
H	-1.971737	-5.915203	-0.146220

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	1.734414
Cl2	C21	1.728577
F3	C17	1.358601
F4	C17	1.354934
F5	C22	1.351628
F6	C22	1.351920
O7	C13	1.434537
O7	C17	1.334813
N8	C12	1.443667
N8	N9	1.334586
N8	C20	1.331940
N9	C23	1.308308
N10	C23	1.344670
N10	C20	1.311128
C11	C12	1.530413
C11	C13	1.522512
C11	C14	1.508406
C11	H24	1.092287
C12	H26	1.089372
C12	H25	1.088007
C13	H27	1.091199
C13	H28	1.090925
C14	C15	1.394293
C14	C16	1.392859
C15	C18	1.385843
C16	C19	1.384344
C16	H29	1.080497
C17	C22	1.527518
C18	C21	1.383431
C18	H30	1.080820
C19	C21	1.383190
C19	H31	1.080739
C20	H32	1.078751
C22	H33	1.089969
C23	H34	1.078607

Solvation input


CPCM Dielectric	-0.03104696Eh
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	-2061.43289026	Eh
Nuclear Repulsion	2371.06536789	Eh
Electronic Energy	-4432.49825814	Eh
One Electron Energy	-7553.58502015	Eh
Two Electron Energy	3121.08676200	Eh
Potential Energy	-4117.31712768	Eh
Kinetic Energy	2055.88423742	Eh
Virial Ratio	2.00269891
Dispersion correction	-0.019155975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05583	10.98782	-0.06802
y	-19.47997	19.39410	-0.08587
z	7.75749	-6.63976	1.11773
μ [Debye]			2.85466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43289026	Eh
Final Single Point Energy	-2061.45204623
CPCM Dielectric	-0.03104696	Eh
Nuclear Repulsion	2371.06536789	Eh
Dispersion correction	-0.019155975	Eh

Report data

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