thiophanate_CONF173_gas

Title:	thiophanate_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396588
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_CONF173_gas
S	0.343764	-0.584999	-2.513038
S	-0.341024	-0.575947	2.509967
O	3.654207	2.168545	-0.478494
O	-3.649885	2.171510	0.464577
O	3.341259	0.350077	0.801389
O	-3.339194	0.347005	-0.807282
N	1.416838	-1.278637	-0.178041
N	-1.414727	-1.278181	0.177777
N	2.111041	0.721275	-1.099149
N	-2.108169	0.725396	1.091335
C	0.689547	-2.483539	-0.102959
C	-0.687354	-2.483250	0.106466
C	1.370168	-3.687279	-0.187130
C	-1.367972	-3.686762	0.193887
C	0.687553	-4.889173	-0.085395
C	-0.685352	-4.888927	0.095382
C	1.316145	-0.411858	-1.186619
C	-1.313623	-0.407635	1.183058
C	3.067913	1.022176	-0.162401
C	-3.064888	1.023152	0.153410
C	4.697338	2.623092	0.392788
C	-4.692844	2.623347	-0.408336
C	5.182320	3.953432	-0.128396
C	-5.171357	3.959750	0.103097
H	2.439811	-3.674029	-0.349201
H	-2.437625	-3.673106	0.355855
H	2.010634	-1.035169	0.609668
H	-2.009170	-1.037731	-0.610379
H	1.228390	-5.822809	-0.159948
H	-1.226194	-5.822363	0.172368
H	1.994945	1.350025	-1.879523
H	-1.991536	1.357282	1.869094
H	5.506004	1.889160	0.409897
H	4.315289	2.714687	1.411376
H	-5.504436	1.892497	-0.417875
H	-4.312545	2.705270	-1.428383
H	4.386529	4.697577	-0.130940
H	5.981378	4.321901	0.514333
H	5.579352	3.869090	-1.139423
H	-5.566411	3.885308	1.115670
H	-4.372573	4.700662	0.097710
H	-5.970378	4.326181	-0.540845

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	1.653750
S2	C18	1.653773
O3	C19	1.325827
O3	C21	1.433132
O4	C20	1.325810
O4	C22	1.433142
O5	C19	1.206369
O6	C20	1.206378
N7	C17	1.333670
N7	H27	1.016049
N7	C11	1.409389
N8	C18	1.333665
N8	H28	1.016055
N8	C12	1.409379
N9	C19	1.372458
N9	C17	1.386903
N9	H31	1.008855
N10	C20	1.372470
N10	H32	1.008857
N10	C18	1.386894
C11	C13	1.385395
C11	C12	1.392737
C12	C14	1.385397
C13	H25	1.081933
C13	C15	1.385952
C14	H26	1.081932
C14	C16	1.385956
C15	H29	1.081545
C15	C16	1.384756
C16	H30	1.081545
C21	C23	1.508855
C21	H33	1.092195
C21	H34	1.091729
C22	C24	1.508811
C22	H36	1.091712
C22	H35	1.092206
C23	H38	1.089662
C23	H37	1.089514
C23	H39	1.089460
C24	H40	1.089456
C24	H42	1.089664
C24	H41	1.089512

Total SCF energy

	Value	Units
Total Energy	-1860.83513030	Eh
Nuclear Repulsion	2426.61131130	Eh
Electronic Energy	-4287.44644160	Eh
One Electron Energy	-7378.46520752	Eh
Two Electron Energy	3091.01876591	Eh
Potential Energy	-3716.02723659	Eh
Kinetic Energy	1855.19210628	Eh
Virial Ratio	2.00304175
Dispersion correction	-0.020605751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01897	-0.01824	0.00072
y	17.92181	-16.52383	1.39797
z	-0.04765	0.04407	-0.00358
μ [Debye]			3.55338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8351303	Eh
Final Single Point Energy	-1860.85573605
Nuclear Repulsion	2426.6113113	Eh
Dispersion correction	-0.020605751	Eh

Report data

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