thiophanate_CONF35_water

Title:	thiophanate_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467409
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_CONF35_water
S	0.863373	3.024845	-0.405421
S	-0.995617	-3.029254	0.005764
O	1.075120	-0.166212	-2.934017
O	2.676953	-1.047715	2.217748
O	1.993762	-0.092135	-0.891567
O	0.932544	0.361012	2.361818
N	-1.471035	1.926169	0.066345
N	-1.269240	-0.629972	1.168504
N	-0.144425	0.670685	-1.289418
N	0.712133	-1.755584	1.509234
C	-2.554132	1.035096	0.000648
C	-2.464630	-0.259072	0.531526
C	-3.767120	1.464318	-0.530149
C	-3.571693	-1.098134	0.501229
C	-4.868030	0.623820	-0.559713
C	-4.766196	-0.663419	-0.051101
C	-0.260017	1.755259	-0.564256
C	-0.540035	-1.719214	0.922151
C	1.048879	0.162309	-1.625006
C	1.415331	-0.708570	2.051523
C	2.263787	-0.758408	-3.459427
C	3.579648	-0.059418	2.756078
C	3.367692	0.251449	-3.690594
C	4.020455	0.945550	1.717920
H	-3.836860	2.467710	-0.931409
H	-3.503262	-2.086051	0.932068
H	-1.685752	2.875224	0.330896
H	-0.787118	0.120248	1.659388
H	-5.800384	0.973235	-0.982928
H	-5.620417	-1.326971	-0.065094
H	1.238037	-2.590632	1.286730
H	1.957220	-1.196884	-4.408973
H	2.604831	-1.575142	-2.819825
H	4.426915	-0.643535	3.108824
H	3.125742	0.425888	3.620614
H	3.027156	1.071952	-4.323277
H	3.749605	0.669985	-2.760381
H	4.199710	-0.235265	-4.200693
H	3.203135	1.572499	1.361061
H	4.766580	1.599528	2.170025
H	4.486333	0.455789	0.863013

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	1.702669
S2	C18	1.662385
O3	C21	1.428174
O3	C19	1.349861
O4	C22	1.442702
O4	C20	1.316943
O5	C19	1.222898
O6	C20	1.213825
N7	H27	1.008363
N7	C11	1.404075
N7	C17	1.376021
N8	C18	1.333746
N8	H28	1.017958
N8	C12	1.404374
N9	C17	1.309779
N9	C19	1.339791
N10	C18	1.383443
N10	C20	1.372881
N10	H31	1.011627
C11	C13	1.391875
C11	C12	1.401682
C12	C14	1.389436
C13	C15	1.385393
C13	H25	1.082898
C14	C16	1.385959
C14	H26	1.079947
C15	H29	1.081890
C15	C16	1.387819
C16	H30	1.081753
C21	H33	1.091996
C21	H32	1.089900
C21	C23	1.513888
C22	C24	1.510643
C22	H35	1.090401
C22	H34	1.087880
C23	H37	1.089186
C23	H36	1.090632
C23	H38	1.090571
C24	H41	1.089851
C24	H40	1.090316
C24	H39	1.090149

Solvation input


CPCM Dielectric	-0.12741074Eh
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	-1860.37611250	Eh
Nuclear Repulsion	2536.79062022	Eh
Electronic Energy	-4397.16673272	Eh
One Electron Energy	-7626.94165301	Eh
Two Electron Energy	3229.77492029	Eh
Potential Energy	-3715.02799728	Eh
Kinetic Energy	1854.65188478	Eh
Virial Ratio	2.00308642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.56731	-15.22087	-0.65356
y	2.32053	-3.91319	-1.59266
z	-4.39570	6.25392	1.85823
μ [Debye]			6.43869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.3761125	Eh
Dispersion correction	-0.02458505	Eh
Final Single Point Energy	-1860.40069755	Eh
CPCM Dielectric	-0.12741074	Eh
Nuclear Repulsion	2536.79062022	Eh

Report data

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