thiophanate_CONF14_octanol

Title:	thiophanate_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396542
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF14_octanol
S	0.332863	-0.489957	2.404005
S	-3.368431	-2.028848	0.893491
O	2.912765	2.769227	0.085600
O	-2.522026	2.484134	-0.254528
O	2.913305	0.862001	-1.104965
O	-0.798542	1.242832	-0.984992
N	1.515558	-1.104318	0.106812
N	-1.160826	-1.376144	-0.482911
N	1.885200	1.020451	0.937716
N	-2.674609	0.299632	-0.056027
C	0.934754	-2.393544	0.060915
C	-0.422317	-2.543287	-0.247017
C	1.734020	-3.509631	0.249798
C	-0.959299	-3.819065	-0.355871
C	1.189225	-4.781066	0.154414
C	-0.156165	-4.930269	-0.146264
C	1.283567	-0.212320	1.073850
C	-2.325701	-1.031478	0.077510
C	2.602586	1.506267	-0.127571
C	-1.893946	1.348835	-0.474303
C	3.684115	3.462119	-0.914724
C	-1.860673	3.711616	-0.618295
C	2.831272	3.943762	-2.062925
C	-0.845562	4.138449	0.413918
H	2.782351	-3.375436	0.484310
H	-1.998943	-3.943960	-0.617517
H	2.165829	-0.850634	-0.631492
H	-0.637514	-0.611072	-0.903391
H	1.814879	-5.649128	0.313239
H	-0.587270	-5.918816	-0.233852
H	1.692120	1.661952	1.695804
H	-3.574305	0.531420	0.344719
H	4.501718	2.827948	-1.259001
H	4.118046	4.303182	-0.377386
H	-2.669937	4.436510	-0.683748
H	-1.415676	3.616622	-1.609743
H	2.405959	3.122631	-2.638414
H	2.021256	4.585723	-1.716970
H	3.453046	4.533300	-2.737381
H	0.006838	3.462363	0.466931
H	-0.469486	5.126897	0.147838
H	-1.293431	4.212457	1.405057

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.658383
S2	C18	1.657666
O3	C19	1.317847
O3	C21	1.440739
O4	C22	1.440981
O4	C20	1.315937
O5	C19	1.211166
O6	C20	1.213239
N7	H27	1.016022
N7	C11	1.414759
N7	C17	1.335905
N8	H28	1.017838
N8	C12	1.401165
N8	C18	1.337834
N9	C19	1.373134
N9	C17	1.378484
N9	H31	1.011682
N10	H32	1.011818
N10	C18	1.382542
N10	C20	1.373032
C11	C13	1.385696
C11	C12	1.399602
C12	C14	1.388455
C13	H25	1.082590
C13	C15	1.386523
C14	H26	1.079313
C14	C16	1.386987
C15	H29	1.081758
C15	C16	1.386630
C16	H30	1.082011
C21	H33	1.090493
C21	H34	1.088308
C21	C23	1.509201
C22	H36	1.090878
C22	H35	1.088423
C22	C24	1.509338
C23	H39	1.090435
C23	H38	1.089920
C23	H37	1.089190
C24	H41	1.090533
C24	H42	1.090147
C24	H40	1.089260

Solvation input


CPCM Dielectric	-0.03833776Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.86392955	Eh
Nuclear Repulsion	2524.20726762	Eh
Electronic Energy	-4385.07119717	Eh
One Electron Energy	-7573.62401826	Eh
Two Electron Energy	3188.55282109	Eh
Potential Energy	-3715.97169501	Eh
Kinetic Energy	1855.10776547	Eh
Virial Ratio	2.00310287
Dispersion correction	-0.024504107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82276	-8.77752	2.04523
y	21.72294	-18.57601	3.14693
z	-9.65528	7.71179	-1.94350
μ [Debye]			10.74292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86392955	Eh
Final Single Point Energy	-1860.88843365
CPCM Dielectric	-0.03833776	Eh
Nuclear Repulsion	2524.20726762	Eh
Dispersion correction	-0.024504107	Eh

Report data

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