thiophanate_CONF150_water

Title:	thiophanate_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467407
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF150_water
S	0.854770	3.008943	-0.360244
S	-1.010239	-2.902868	-0.509524
O	1.684101	-0.019123	-1.231156
O	2.733561	-1.269461	1.890441
O	0.690255	0.055615	-3.238017
O	0.991874	0.097944	2.260355
N	-1.454353	1.930121	0.269884
N	-1.235895	-0.724170	1.028882
N	-0.394836	0.839302	-1.412837
N	0.752829	-1.878556	1.124065
C	-2.574322	1.085689	0.195385
C	-2.468262	-0.270444	0.531331
C	-3.817041	1.599310	-0.159012
C	-3.586364	-1.091401	0.467782
C	-4.933540	0.779685	-0.210793
C	-4.813884	-0.570287	0.088135
C	-0.344738	1.810535	-0.537861
C	-0.518159	-1.756834	0.587643
C	0.666036	0.319783	-2.042060
C	1.466750	-0.918593	1.797059
C	2.843513	-0.623404	-1.804752
C	3.646874	-0.325097	2.488592
C	3.786733	0.393309	-2.409126
C	4.052739	0.759487	1.518723
H	-3.899933	2.650342	-0.406324
H	-3.500040	-2.133435	0.739453
H	-1.596551	2.842711	0.674558
H	-0.733236	-0.052683	1.606016
H	-5.892365	1.194434	-0.492201
H	-5.679742	-1.217413	0.047824
H	1.278031	-2.661430	0.756496
H	2.562164	-1.381377	-2.537990
H	3.327658	-1.140094	-0.976507
H	4.504746	-0.929707	2.774535
H	3.211585	0.088176	3.398511
H	4.695121	-0.111155	-2.740211
H	3.353064	0.894880	-3.273870
H	4.074845	1.152087	-1.680689
H	4.769829	1.416213	2.012044
H	4.540207	0.342263	0.637475
H	3.210457	1.372932	1.195951

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.704860
S2	C18	1.661118
O3	C21	1.427727
O3	C19	1.344946
O4	C22	1.443520
O4	C20	1.317816
O5	C19	1.225024
O6	C20	1.213877
N7	H27	1.008366
N7	C11	1.404616
N7	C17	1.377679
N8	C12	1.404334
N8	H28	1.018157
N8	C18	1.332753
N9	C19	1.338384
N9	C17	1.308200
N10	H31	1.011848
N10	C20	1.372637
N10	C18	1.384910
C11	C13	1.390595
C11	C12	1.401144
C12	C14	1.388582
C13	C15	1.386015
C13	H25	1.082914
C14	C16	1.386541
C14	H26	1.080320
C15	H29	1.081921
C15	C16	1.387840
C16	H30	1.081715
C21	H33	1.089658
C21	H32	1.091475
C21	C23	1.512824
C22	H35	1.090057
C22	H34	1.087778
C22	C24	1.510528
C23	H38	1.090584
C23	H37	1.089690
C23	H36	1.090537
C24	H40	1.090091
C24	H39	1.090354
C24	H41	1.090842

Solvation input


CPCM Dielectric	-0.13211602Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.37552759	Eh
Nuclear Repulsion	2572.75984423	Eh
Electronic Energy	-4433.13537182	Eh
One Electron Energy	-7697.41172581	Eh
Two Electron Energy	3264.27635399	Eh
Potential Energy	-3715.02904999	Eh
Kinetic Energy	1854.65352240	Eh
Virial Ratio	2.00308522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.21925	-16.59219	0.62706
y	1.98083	-3.84539	-1.86456
z	2.12701	2.12570	4.25271
μ [Debye]			11.90998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37552759	Eh
Dispersion correction	-0.02701035	Eh
Final Single Point Energy	-1860.40253794	Eh
CPCM Dielectric	-0.13211602	Eh
Nuclear Repulsion	2572.75984423	Eh

Report data

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