prothioconazole_CONF4_water

Title:	prothioconazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212432
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
prothioconazole_CONF4_water
Cl	-0.571326	-2.240370	-0.791166
Cl	2.781713	-2.304167	-0.195166
S	-2.773735	2.905840	0.330214
O	-0.003445	1.415974	0.697223
N	-2.439744	0.609950	-1.024430
N	-3.169707	-0.470717	-1.372033
N	-4.482028	0.864078	-0.256866
C	-0.417988	-0.899726	0.372782
C	0.078485	-1.266803	1.725759
C	-1.372387	-0.943964	1.522002
C	-0.039938	0.423521	-0.293837
C	-1.051403	0.775833	-1.401861
C	1.348898	0.372399	-0.967254
C	2.497432	0.397164	0.000353
C	3.188654	-0.735403	0.423889
C	2.924376	1.620575	0.518958
C	-3.254172	1.432972	-0.326268
C	-4.381550	-0.283666	-0.885308
C	4.230119	-0.666982	1.339780
C	3.959918	1.710660	1.433185
C	4.611189	0.560078	1.853132
H	0.700085	-0.547230	2.241118
H	0.353073	-2.298625	1.894316
H	-2.085058	-1.757236	1.548440
H	-1.751911	-0.006614	1.908489
H	-0.878452	0.178724	-2.295098
H	-0.920546	1.818738	-1.693238
H	1.429565	1.253294	-1.609826
H	1.405729	-0.491397	-1.628672
H	-0.822320	1.952317	0.676736
H	-2.752966	-1.288228	-1.798555
H	2.431252	2.523706	0.186772
H	-5.166384	-1.010728	-1.016441
H	4.740932	-1.568838	1.646800
H	4.258980	2.676855	1.815131
H	5.421420	0.613304	2.567540

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	C8	1.782025
Cl2	C15	1.734892
S3	C17	1.682596
O4	C11	1.403031
O4	H30	0.979102
N5	C12	1.448262
N5	C17	1.352068
N5	N6	1.349635
N6	C18	1.319262
N6	H31	1.011888
N7	C17	1.355023
N7	C18	1.312384
C8	C11	1.529145
C8	C10	1.494504
C8	C9	1.487205
C9	C10	1.500257
C9	H22	1.081558
C9	H23	1.080956
C10	H25	1.082606
C10	H24	1.081670
C11	C13	1.544335
C11	C12	1.541072
C12	H27	1.090722
C12	H26	1.088266
C13	C14	1.502001
C13	H28	1.093335
C13	H29	1.089425
C14	C16	1.395696
C14	C15	1.392795
C15	C19	1.388592
C16	C20	1.384295
C16	H32	1.081279
C18	H33	1.077859
C19	C21	1.383626
C19	H34	1.080988
C20	C21	1.387209
C20	H35	1.081135
C21	H36	1.081520

Solvation input


CPCM Dielectric	-0.04791739Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2100.67059021	Eh
Nuclear Repulsion	2231.39964747	Eh
Electronic Energy	-4332.07023767	Eh
One Electron Energy	-7323.07624412	Eh
Two Electron Energy	2991.00600645	Eh
Potential Energy	-4195.98006873	Eh
Kinetic Energy	2095.30947852	Eh
Virial Ratio	2.00255863
Dispersion correction	-0.024151954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.94707	-2.57885	0.36822
y	7.93691	-10.81336	-2.87645
z	4.88558	-7.05259	-2.16701
μ [Debye]			9.20169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2100.67059021	Eh
Final Single Point Energy	-2100.69474216
CPCM Dielectric	-0.04791739	Eh
Nuclear Repulsion	2231.39964747	Eh
Dispersion correction	-0.024151954	Eh

Report data

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