thiophanate_CONF153_water

Title:	thiophanate_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396482
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_CONF153_water
S	3.393447	-1.821029	0.269157
S	-0.202720	-0.981357	2.537201
O	2.060411	2.686405	-0.331367
O	-2.374326	2.726115	0.584826
O	0.331986	1.349663	-0.849851
O	-2.769791	0.931439	-0.704673
N	0.975627	-1.253098	-0.736314
N	-1.574740	-1.296877	0.290431
N	2.412234	0.509281	-0.380226
N	-1.772248	0.750392	1.355313
C	0.376986	-2.504980	-0.524155
C	-0.921304	-2.519802	-0.000407
C	0.990260	-3.703507	-0.861710
C	-1.589763	-3.719894	0.172364
C	0.320387	-4.902777	-0.666982
C	-0.967755	-4.915982	-0.153930
C	2.177027	-0.852723	-0.306231
C	-1.228417	-0.515344	1.318045
C	1.496452	1.518678	-0.549899
C	-2.343740	1.439441	0.309608
C	1.225480	3.865129	-0.378416
C	-2.868363	3.618715	-0.435325
C	0.919945	4.315097	-1.785928
C	-2.756058	5.023160	0.095408
H	1.981631	-3.699535	-1.288739
H	-2.594584	-3.713848	0.573341
H	0.336637	-0.504768	-0.994780
H	-2.220230	-0.927084	-0.401158
H	0.808136	-5.830426	-0.935043
H	-1.490150	-5.851937	-0.010238
H	3.345215	0.782004	-0.098859
H	-1.463699	1.301478	2.145519
H	1.811727	4.617406	0.144660
H	0.316463	3.689983	0.198353
H	-3.904683	3.367729	-0.666682
H	-2.270989	3.494067	-1.340044
H	0.300466	3.606010	-2.332346
H	0.375479	5.258972	-1.733761
H	1.833744	4.491967	-2.353201
H	-3.351673	5.164136	0.997292
H	-1.721638	5.292797	0.310619
H	-3.129610	5.713475	-0.660312

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	1.657819
S2	C18	1.659989
O3	C19	1.315064
O3	C21	1.445238
O4	C20	1.316135
O4	C22	1.442746
O5	C19	1.214297
O6	C20	1.211756
N7	H27	1.017404
N7	C17	1.337398
N7	C11	1.403777
N8	C18	1.336684
N8	H28	1.015726
N8	C12	1.416725
N9	H31	1.011928
N9	C17	1.384143
N9	C19	1.373437
N10	C18	1.378125
N10	C20	1.376550
N10	H32	1.011595
C11	C13	1.387990
C11	C12	1.400032
C12	C14	1.384524
C13	C15	1.387407
C13	H25	1.079438
C14	C16	1.387079
C14	H26	1.081889
C15	H29	1.081799
C15	C16	1.386617
C16	H30	1.081460
C21	H33	1.087757
C21	H34	1.090711
C21	C23	1.508944
C22	C24	1.505575
C22	H36	1.091288
C22	H35	1.091091
C23	H37	1.088637
C23	H39	1.090005
C23	H38	1.090901
C24	H42	1.089582
C24	H41	1.090433
C24	H40	1.089966

Solvation input


CPCM Dielectric	-0.04645321Eh
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	-1860.85533295	Eh
Nuclear Repulsion	2538.45406595	Eh
Electronic Energy	-4399.30939890	Eh
One Electron Energy	-7601.79492936	Eh
Two Electron Energy	3202.48553046	Eh
Potential Energy	-3715.94638262	Eh
Kinetic Energy	1855.09104967	Eh
Virial Ratio	2.00310728
Dispersion correction	-0.025466311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83237	7.87285	-1.95952
y	25.03016	-21.48391	3.54625
z	-9.06179	7.34938	-1.71241
μ [Debye]			11.18043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85533295	Eh
Final Single Point Energy	-1860.88079927
CPCM Dielectric	-0.04645321	Eh
Nuclear Repulsion	2538.45406595	Eh
Dispersion correction	-0.025466311	Eh

Report data

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