tetraconazole_CONF341_water

Title:	tetraconazole_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433127
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_CONF341_water
Cl	-1.678074	-0.091507	-2.269149
Cl	-2.779562	3.456923	1.565723
F	3.450374	0.463629	1.256346
F	4.395641	-0.781659	-0.230006
F	5.034767	1.822849	-0.473360
F	2.928340	2.378943	-0.626329
O	2.234785	-0.266212	-0.470646
N	-1.821134	-2.831859	0.137739
N	-2.758310	-2.415548	0.992949
N	-3.697689	-3.121505	-0.919317
C	0.208612	-1.470401	-0.213190
C	-0.411626	-2.715701	0.428648
C	1.682995	-1.432722	0.150540
C	-0.527451	-0.220668	0.198386
C	-1.403907	0.454339	-0.645277
C	-0.384207	0.283202	1.488568
C	3.432757	0.161731	-0.066247
C	-2.100783	1.584113	-0.240643
C	-1.063536	1.404954	1.926276
C	-2.394436	-3.234655	-0.995710
C	-1.919186	2.049262	1.048241
C	3.818518	1.395043	-0.880815
C	-3.858974	-2.612287	0.315730
H	0.148130	-1.592388	-1.295936
H	0.090093	-3.611512	0.063474
H	-0.303121	-2.697657	1.511959
H	1.824205	-1.408355	1.232968
H	2.176100	-2.328199	-0.232832
H	0.273005	-0.217109	2.188609
H	-2.771854	2.087852	-0.922173
H	-0.925647	1.766851	2.935307
H	-1.832470	-3.613512	-1.834861
H	3.842446	1.188812	-1.950748
H	-4.825884	-2.385768	0.736885

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	1.734957
Cl2	C21	1.729030
F3	C17	1.356726
F4	C17	1.357920
F5	C22	1.352146
F6	C22	1.351014
O7	C17	1.334845
O7	C13	1.432163
N8	C20	1.332526
N8	N9	1.335289
N8	C12	1.443895
N9	C23	1.307208
N10	C23	1.345607
N10	C20	1.310384
C11	H24	1.091273
C11	C13	1.519054
C11	C14	1.507653
C11	C12	1.532130
C12	H25	1.089748
C12	H26	1.088881
C13	H27	1.091872
C13	H28	1.091790
C14	C16	1.392470
C14	C15	1.391250
C15	C18	1.387715
C16	H29	1.082726
C16	C19	1.382535
C17	C22	1.527544
C18	C21	1.382231
C18	H30	1.081005
C19	C21	1.384996
C19	H31	1.080799
C20	H32	1.078663
C22	H33	1.089890
C23	H34	1.078702

Solvation input


CPCM Dielectric	-0.03758493Eh
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	-2061.43236762	Eh
Nuclear Repulsion	2365.96143289	Eh
Electronic Energy	-4427.39380050	Eh
One Electron Energy	-7544.08194550	Eh
Two Electron Energy	3116.68814500	Eh
Potential Energy	-4117.32206604	Eh
Kinetic Energy	2055.88969842	Eh
Virial Ratio	2.00269600
Dispersion correction	-0.019268226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.84698	12.40650	1.55952
y	-20.25271	18.56872	-1.68399
z	3.26991	-3.51673	-0.24682
μ [Debye]			5.86757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43236762	Eh
Final Single Point Energy	-2061.45163584
CPCM Dielectric	-0.03758493	Eh
Nuclear Repulsion	2365.96143289	Eh
Dispersion correction	-0.019268226	Eh

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