prothioconazole_CONF1_gas

Title:	prothioconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434515
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
prothioconazole_CONF1_gas
Cl	-1.205686	-2.711954	0.250496
Cl	2.681192	-1.578337	-1.574116
S	-1.984002	2.879152	0.033807
O	-0.238660	0.848762	1.773494
N	-1.687483	0.412737	-0.956185
N	-2.345401	-0.443989	-1.784870
N	-3.569652	1.369189	-1.589039
C	-1.202350	-1.262910	1.297880
C	-1.536329	-1.503936	2.728379
C	-2.533634	-0.842618	1.823140
C	-0.134280	-0.236450	0.903925
C	-0.312660	0.188735	-0.567289
C	1.266317	-0.849030	1.105252
C	2.384182	0.027060	0.613230
C	3.074967	-0.209310	-0.574150
C	2.769642	1.145363	1.353831
C	-2.428836	1.545696	-0.853449
C	-3.496431	0.174644	-2.083312
C	4.096699	0.620684	-1.011797
C	3.784647	1.985668	0.931601
C	4.450170	1.724261	-0.256174
H	-1.031224	-0.890819	3.462825
H	-1.725161	-2.522836	3.037671
H	-3.398263	-1.417520	1.519479
H	-2.719179	0.217193	1.943514
H	0.098581	-0.564137	-1.237994
H	0.235783	1.117294	-0.744696
H	1.315500	-1.829947	0.635886
H	1.385500	-1.013605	2.178698
H	-0.739205	1.581630	1.358926
H	-2.192786	-1.437800	-1.666492
H	2.253482	1.352922	2.280544
H	-4.252811	-0.302123	-2.689391
H	4.609376	0.399746	-1.937618
H	4.055369	2.844529	1.530587
H	5.245930	2.373200	-0.596133

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	1.787947
Cl2	C15	1.740467
S3	C17	1.662289
O4	C11	1.394536
O4	H30	0.979545
N5	C12	1.446221
N5	C17	1.357849
N5	N6	1.361453
N6	H31	1.012406
N6	C18	1.340390
N7	C17	1.368835
N7	C18	1.294838
C8	C9	1.488611
C8	C10	1.491597
C8	C11	1.532839
C9	H22	1.081875
C9	C10	1.500472
C9	H23	1.081423
C10	H24	1.081807
C10	H25	1.082643
C11	C13	1.541901
C11	C12	1.541776
C12	H26	1.088936
C12	H27	1.092925
C13	H28	1.088541
C13	H29	1.092509
C13	C14	1.503077
C14	C15	1.393889
C14	C16	1.395590
C15	C19	1.387213
C16	C20	1.383700
C16	H32	1.080879
C18	H33	1.080162
C19	H34	1.081109
C19	C21	1.383398
C20	H35	1.081534
C20	C21	1.386385
C21	H36	1.081632

Total SCF energy

	Value	Units
Total Energy	-2100.64586922	Eh
Nuclear Repulsion	2218.57520816	Eh
Electronic Energy	-4319.22107737	Eh
One Electron Energy	-7297.13433157	Eh
Two Electron Energy	2977.91325420	Eh
Potential Energy	-4195.96231902	Eh
Kinetic Energy	2095.31644980	Eh
Virial Ratio	2.00254349
Dispersion correction	-0.023623328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.85059	-0.54046	0.31013
y	5.52407	-7.39293	-1.86886
z	10.42434	-10.90140	-0.47705
μ [Debye]			4.96556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2100.64586922	Eh
Final Single Point Energy	-2100.66949254
Nuclear Repulsion	2218.57520816	Eh
Dispersion correction	-0.023623328	Eh

Report data

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