thiophanate_CONF38_water

Title:	thiophanate_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396466
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_CONF38_water
S	0.799437	-0.745904	2.380682
S	-3.082862	-1.869739	1.347106
O	2.733636	2.758542	-0.160265
O	-2.145987	2.662309	0.365021
O	2.593723	0.921181	-1.448266
O	-0.644872	1.385058	-0.716157
N	1.634643	-1.207726	-0.095168
N	-1.114158	-1.247640	-0.358364
N	2.109979	0.873222	0.793351
N	-2.416632	0.479452	0.429639
C	0.956030	-2.446538	-0.173292
C	-0.436460	-2.476025	-0.310968
C	1.682370	-3.626501	-0.193198
C	-1.082941	-3.695969	-0.450811
C	1.030742	-4.843212	-0.325875
C	-0.350134	-4.873894	-0.449733
C	1.537023	-0.371640	0.942389
C	-2.131403	-0.873349	0.425790
C	2.487361	1.482935	-0.379425
C	-1.643820	1.514880	-0.037247
C	3.090317	3.584205	-1.288298
C	-1.473264	3.880065	-0.018848
C	1.869410	4.052048	-2.042811
C	-1.816070	4.302227	-1.426312
H	2.759072	-3.587618	-0.093945
H	-2.154505	-3.724153	-0.578112
H	2.144774	-0.896182	-0.916245
H	-0.608975	-0.486476	-0.806213
H	1.601861	-5.761556	-0.334092
H	-0.865125	-5.818269	-0.563573
H	2.035132	1.463622	1.611511
H	-3.215356	0.729348	0.998562
H	3.788413	3.052540	-1.935034
H	3.619034	4.426304	-0.846916
H	-0.397527	3.768226	0.124557
H	-1.831529	4.613446	0.699978
H	1.202985	4.626671	-1.400074
H	2.189492	4.704737	-2.855641
H	1.310073	3.226296	-2.481761
H	-1.375385	5.281558	-1.614584
H	-1.428626	3.614609	-2.176565
H	-2.893884	4.394081	-1.560121

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	1.659154
S2	C18	1.657375
O3	C21	1.442706
O3	C19	1.317519
O4	C20	1.315517
O4	C22	1.443205
O5	C19	1.212147
O6	C20	1.214771
N7	C11	1.414664
N7	C17	1.336074
N7	H27	1.015609
N8	C18	1.337826
N8	C12	1.403727
N8	H28	1.017423
N9	H31	1.011711
N9	C17	1.378467
N9	C19	1.374617
N10	H32	1.011969
N10	C18	1.382549
N10	C20	1.373802
C11	C13	1.385741
C11	C12	1.399590
C12	C14	1.387717
C13	C15	1.386581
C13	H25	1.081966
C14	H26	1.079467
C14	C16	1.387269
C15	H29	1.081481
C15	C16	1.386759
C16	H30	1.081674
C21	H34	1.087883
C21	H33	1.090079
C21	C23	1.509563
C22	H35	1.091001
C22	H36	1.087618
C22	C24	1.508871
C23	H37	1.089690
C23	H38	1.090481
C23	H39	1.089679
C24	H41	1.088949
C24	H42	1.089966
C24	H40	1.090293

Solvation input


CPCM Dielectric	-0.04552177Eh
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	-1860.85551049	Eh
Nuclear Repulsion	2541.73183874	Eh
Electronic Energy	-4402.58734923	Eh
One Electron Energy	-7608.67173565	Eh
Two Electron Energy	3206.08438641	Eh
Potential Energy	-3715.95596135	Eh
Kinetic Energy	1855.10045086	Eh
Virial Ratio	2.00310229
Dispersion correction	-0.025389042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66403	-3.08126	1.58277
y	22.56031	-19.17031	3.39000
z	-14.64814	12.39140	-2.25674
μ [Debye]			11.10570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85551049	Eh
Final Single Point Energy	-1860.88089953
CPCM Dielectric	-0.04552177	Eh
Nuclear Repulsion	2541.73183874	Eh
Dispersion correction	-0.025389042	Eh

Report data

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