thiophanate_CONF157_water

Title:	thiophanate_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396481
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_CONF157_water
S	0.868965	-0.802603	2.317689
S	-3.080044	-1.862299	1.462028
O	2.519079	2.743349	-0.345511
O	-2.098165	2.640413	0.373031
O	2.418668	0.893514	-1.613274
O	-0.695209	1.310000	-0.769651
N	1.554961	-1.256121	-0.203657
N	-1.197170	-1.296282	-0.354732
N	2.050129	0.835852	0.651905
N	-2.430844	0.463509	0.469372
C	0.875454	-2.497394	-0.231905
C	-0.521791	-2.526341	-0.311871
C	1.598552	-3.678642	-0.252705
C	-1.175563	-3.746915	-0.400435
C	0.939849	-4.896507	-0.333350
C	-0.444778	-4.926378	-0.403834
C	1.508422	-0.417465	0.835457
C	-2.167629	-0.894576	0.473929
C	2.336236	1.454728	-0.542171
C	-1.653284	1.474425	-0.041965
C	2.843435	3.555924	-1.492726
C	-1.385917	3.828444	-0.034733
C	2.987635	4.977023	-1.017203
C	-1.756757	4.269791	-1.428403
H	2.678351	-3.640205	-0.195811
H	-2.251664	-3.774578	-0.482795
H	2.007888	-0.942501	-1.056564
H	-0.708089	-0.547303	-0.839401
H	1.508429	-5.816370	-0.343546
H	-0.964976	-5.872077	-0.476763
H	2.006918	1.426777	1.472613
H	-3.193182	0.736918	1.075558
H	2.046194	3.470354	-2.232471
H	3.771259	3.195310	-1.939164
H	-0.311726	3.668812	0.067699
H	-1.684098	4.575065	0.697731
H	3.242675	5.606858	-1.868954
H	2.059375	5.355546	-0.588765
H	3.782727	5.077883	-0.278877
H	-1.271131	5.225033	-1.629487
H	-1.429182	3.565364	-2.191214
H	-2.831905	4.417924	-1.525814

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	1.659593
S2	C18	1.656903
O3	C19	1.316302
O3	C21	1.442771
O4	C20	1.315169
O4	C22	1.443948
O5	C19	1.212030
O6	C20	1.214278
N7	C11	1.415375
N7	C17	1.336139
N7	H27	1.015357
N8	C18	1.337848
N8	C12	1.403930
N8	H28	1.017386
N9	H31	1.012236
N9	C17	1.377658
N9	C19	1.375021
N10	H32	1.011619
N10	C18	1.383365
N10	C20	1.374051
C11	C13	1.385153
C11	C12	1.399831
C12	C14	1.387466
C13	C15	1.386935
C13	H25	1.081980
C14	H26	1.079603
C14	C16	1.387513
C15	H29	1.081450
C15	C16	1.386742
C16	H30	1.081791
C21	C23	1.505469
C21	H33	1.090935
C21	H34	1.090966
C22	H35	1.090807
C22	H36	1.087593
C22	C24	1.508186
C23	H39	1.089711
C23	H38	1.090186
C23	H37	1.089595
C24	H41	1.088762
C24	H42	1.089668
C24	H40	1.090300

Solvation input


CPCM Dielectric	-0.04604117Eh
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	-1860.85557319	Eh
Nuclear Repulsion	2530.56776143	Eh
Electronic Energy	-4391.42333462	Eh
One Electron Energy	-7586.22591177	Eh
Two Electron Energy	3194.80257715	Eh
Potential Energy	-3715.96010775	Eh
Kinetic Energy	1855.10453457	Eh
Virial Ratio	2.00310012
Dispersion correction	-0.024596969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14153	-5.59966	1.54187
y	24.50301	-21.07940	3.42361
z	-12.47702	10.18689	-2.29013
μ [Debye]			11.17904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85557319	Eh
Final Single Point Energy	-1860.88017016
CPCM Dielectric	-0.04604117	Eh
Nuclear Repulsion	2530.56776143	Eh
Dispersion correction	-0.024596969	Eh

Report data

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