thiophanate_CONF89_water

Title:	thiophanate_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396463
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_CONF89_water
S	2.379320	-1.259797	2.275826
S	-3.220027	-1.727870	-1.737575
O	2.557728	2.885878	-0.048275
O	-2.934613	2.577460	0.269519
O	1.334240	1.432887	-1.254431
O	-1.261141	1.293780	1.046135
N	1.294570	-1.034661	-0.141661
N	-1.404155	-1.222492	0.159405
N	2.376949	0.825914	0.697776
N	-2.875875	0.466850	-0.357916
C	0.709781	-2.319602	-0.080517
C	-0.678015	-2.417548	0.020643
C	1.487235	-3.465657	-0.157406
C	-1.279568	-3.670272	0.048986
C	0.884198	-4.711596	-0.136858
C	-0.498004	-4.810505	-0.032653
C	1.976720	-0.482605	0.864841
C	-2.438739	-0.824428	-0.585737
C	2.026760	1.707383	-0.296779
C	-2.265512	1.451312	0.381213
C	2.388061	3.941187	-1.017565
C	-2.431874	3.744645	0.955019
C	3.374518	3.823573	-2.153218
C	-1.267745	4.375366	0.231127
H	2.561565	-3.374330	-0.240670
H	-2.351957	-3.749783	0.149155
H	1.031872	-0.431601	-0.917346
H	-0.989526	-0.510380	0.758104
H	1.492027	-5.603763	-0.200846
H	-0.972768	-5.782053	-0.005972
H	2.930203	1.191185	1.462050
H	-3.685894	0.734383	-0.902351
H	2.560454	4.851621	-0.447787
H	1.358597	3.960069	-1.375456
H	-2.179286	3.488328	1.984192
H	-3.284017	4.420116	0.978078
H	4.401540	3.807792	-1.788540
H	3.204192	2.934705	-2.759599
H	3.265492	4.693237	-2.801667
H	-1.010245	5.308559	0.733124
H	-0.381399	3.743214	0.237301
H	-1.523253	4.613605	-0.801325

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	1.660419
S2	C18	1.659322
O3	C21	1.442909
O3	C19	1.316257
O4	C20	1.314679
O4	C22	1.443945
O5	C19	1.213272
O6	C20	1.214783
N7	C11	1.413078
N7	H27	1.017044
N7	C17	1.335343
N8	C12	1.405238
N8	H28	1.018558
N8	C18	1.335685
N9	C17	1.378519
N9	H31	1.011745
N9	C19	1.374321
N10	H32	1.011985
N10	C18	1.382168
N10	C20	1.374052
C11	C13	1.387007
C11	C12	1.394921
C12	C14	1.389959
C13	C15	1.384355
C13	H25	1.081415
C14	H26	1.079988
C14	C16	1.384788
C15	H29	1.081440
C15	C16	1.389649
C16	H30	1.081674
C21	H34	1.090064
C21	H33	1.087776
C21	C23	1.508853
C22	H35	1.090273
C22	H36	1.087631
C22	C24	1.508981
C23	H37	1.089960
C23	H39	1.090270
C23	H38	1.089401
C24	H40	1.090484
C24	H42	1.089954
C24	H41	1.088698

Solvation input


CPCM Dielectric	-0.04375031Eh
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	-1860.85640159	Eh
Nuclear Repulsion	2477.06294682	Eh
Electronic Energy	-4337.91934841	Eh
One Electron Energy	-7478.70405949	Eh
Two Electron Energy	3140.78471108	Eh
Potential Energy	-3715.94918842	Eh
Kinetic Energy	1855.09278683	Eh
Virial Ratio	2.00310691
Dispersion correction	-0.023056237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.50239	-6.04594	0.45645
y	22.89099	-19.21046	3.68053
z	-5.26426	4.89874	-0.36552
μ [Debye]			9.47251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85640159	Eh
Final Single Point Energy	-1860.87945783
CPCM Dielectric	-0.04375031	Eh
Nuclear Repulsion	2477.06294682	Eh
Dispersion correction	-0.023056237	Eh

Report data

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