thiophanate_CONF166_water

Title:	thiophanate_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396479
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_CONF166_water
S	2.715299	-1.455232	1.984728
S	-3.119422	-1.645952	-1.820398
O	2.698906	2.734110	-0.266325
O	-2.922363	2.588189	0.341152
O	1.115027	1.423967	-1.177363
O	-1.274534	1.278023	1.132484
N	1.218312	-1.108238	-0.191247
N	-1.463218	-1.248297	0.233772
N	2.486529	0.690187	0.511908
N	-2.837299	0.503754	-0.358093
C	0.622779	-2.384147	-0.101516
C	-0.759397	-2.455900	0.064613
C	1.369829	-3.547925	-0.224760
C	-1.389823	-3.692773	0.110187
C	0.737761	-4.778789	-0.181624
C	-0.640555	-4.850324	-0.013406
C	2.084278	-0.615008	0.699088
C	-2.414419	-0.790475	-0.586268
C	2.017374	1.615981	-0.389139
C	-2.254224	1.459439	0.438817
C	2.385815	3.830398	-1.150716
C	-2.442078	3.737697	1.069240
C	3.365368	4.936812	-0.858710
C	-1.281294	4.404026	0.372069
H	2.440126	-3.484054	-0.364143
H	-2.459817	-3.744349	0.253270
H	0.827919	-0.460043	-0.870881
H	-1.059815	-0.572887	0.879457
H	1.321385	-5.683824	-0.282490
H	-1.134413	-5.811895	0.026557
H	3.201225	0.999003	1.158271
H	-3.610999	0.797904	-0.940230
H	1.360610	4.157798	-0.973406
H	2.467657	3.496076	-2.185830
H	-2.191070	3.451952	2.091111
H	-3.303098	4.401051	1.109231
H	3.144976	5.782149	-1.509650
H	3.289735	5.282049	0.172301
H	4.392584	4.626947	-1.050535
H	-1.026142	5.317180	0.910501
H	-0.393966	3.772420	0.353735
H	-1.536731	4.680758	-0.650818

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	1.660432
S2	C18	1.658899
O3	C19	1.315212
O3	C21	1.442921
O4	C20	1.315304
O4	C22	1.442967
O5	C19	1.213423
O6	C20	1.214034
N7	C11	1.410906
N7	H27	1.017087
N7	C17	1.336364
N8	C12	1.407936
N8	H28	1.017753
N8	C18	1.336731
N9	C17	1.378541
N9	H31	1.011901
N9	C19	1.374440
N10	H32	1.011938
N10	C18	1.380551
N10	C20	1.374182
C11	C13	1.388399
C11	C12	1.393972
C12	C14	1.389017
C13	C15	1.384340
C13	H25	1.081223
C14	H26	1.080750
C14	C16	1.384414
C15	H29	1.081610
C15	C16	1.390385
C16	H30	1.081717
C21	H33	1.090722
C21	H34	1.090839
C21	C23	1.506301
C22	H35	1.090356
C22	H36	1.087655
C22	C24	1.509126
C23	H38	1.089905
C23	H37	1.089445
C23	H39	1.089948
C24	H40	1.090349
C24	H42	1.090012
C24	H41	1.089318

Solvation input


CPCM Dielectric	-0.04442162Eh
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	-1860.85639886	Eh
Nuclear Repulsion	2465.70609122	Eh
Electronic Energy	-4326.56249008	Eh
One Electron Energy	-7456.01940346	Eh
Two Electron Energy	3129.45691338	Eh
Potential Energy	-3715.94508497	Eh
Kinetic Energy	1855.08868611	Eh
Virial Ratio	2.00310913
Dispersion correction	-0.022613260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59862	-5.34766	0.25096
y	25.43599	-21.76104	3.67495
z	-1.65027	1.50792	-0.14235
μ [Debye]			9.36973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85639886	Eh
Final Single Point Energy	-1860.87901212
CPCM Dielectric	-0.04442162	Eh
Nuclear Repulsion	2465.70609122	Eh
Dispersion correction	-0.022613260	Eh

Report data

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