hexaconazole_CONF9_water

Title:	hexaconazole_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437183
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF9_water
Cl	0.166448	0.383153	-2.412712
Cl	-3.380958	3.349437	0.199467
O	1.406783	-0.945022	1.838903
N	-0.429297	-2.371761	-0.040891
N	-0.836447	-2.629672	1.207188
N	-2.571903	-2.697804	-0.205131
C	1.215771	-0.617056	0.480202
C	2.527257	0.030319	0.015473
C	0.920093	-1.921273	-0.291655
C	3.735240	-0.902177	-0.002804
C	0.057841	0.386235	0.342262
C	5.034954	-0.178135	-0.347518
C	-0.459591	0.867241	-0.863092
C	-0.539396	0.884693	1.499675
C	5.486841	0.822613	0.706348
C	-1.511359	1.770598	-0.917890
C	-1.586598	1.789448	1.480148
C	-1.475486	-2.398882	-0.863055
C	-2.070580	2.224837	0.261384
C	-2.123399	-2.817362	1.055536
H	2.710470	0.876106	0.683439
H	2.397509	0.455513	-0.980394
H	1.613976	-2.695062	0.035576
H	1.040322	-1.815500	-1.365145
H	3.849028	-1.398735	0.964230
H	3.578683	-1.693496	-0.741209
H	4.927100	0.326284	-1.312546
H	5.819608	-0.926264	-0.484263
H	0.689673	-1.535206	2.118704
H	-0.173387	0.564539	2.463352
H	6.455324	1.252476	0.447966
H	4.788432	1.652796	0.817842
H	5.589328	0.345767	1.683131
H	-1.883868	2.112728	-1.873167
H	-2.011980	2.142776	2.408703
H	-1.395903	-2.222514	-1.923734
H	-2.760874	-3.059278	1.890849

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	C13	1.739997
Cl2	C19	1.727903
O3	H29	0.969976
O3	C7	1.410715
N4	N5	1.337905
N4	C18	1.330865
N4	C9	1.444533
N5	C20	1.309378
N6	C18	1.313145
N6	C20	1.343403
C7	C9	1.544076
C7	C8	1.534621
C7	C11	1.538318
C8	H21	1.093207
C8	H22	1.090585
C8	C10	1.526141
C9	H24	1.085368
C9	H23	1.089634
C10	C12	1.527194
C10	H25	1.093011
C10	H26	1.093589
C11	C14	1.394546
C11	C13	1.397133
C12	H27	1.094235
C12	C15	1.521950
C12	H28	1.092739
C13	C16	1.387542
C14	H30	1.079414
C14	C17	1.384050
C15	H33	1.091783
C15	H32	1.090601
C15	H31	1.090643
C16	C19	1.381936
C16	H34	1.080912
C17	C19	1.381734
C17	H35	1.080743
C18	H36	1.078183
C20	H37	1.078260

Solvation input


CPCM Dielectric	-0.02297121Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.70539497	Eh
Nuclear Repulsion	1890.97387196	Eh
Electronic Energy	-3594.67926693	Eh
One Electron Energy	-6093.75128791	Eh
Two Electron Energy	2499.07202098	Eh
Potential Energy	-3402.68680019	Eh
Kinetic Energy	1698.98140522	Eh
Virial Ratio	2.00278048
Dispersion correction	-0.021025048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.32941	-36.14331	1.18611
y	-10.46300	10.24332	-0.21968
z	7.53858	-8.09546	-0.55687
μ [Debye]			3.37707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70539497	Eh
Final Single Point Energy	-1703.72642002
CPCM Dielectric	-0.02297121	Eh
Nuclear Repulsion	1890.97387196	Eh
Dispersion correction	-0.021025048	Eh

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