thiophanate_CONF30_water

Title:	thiophanate_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396469
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_CONF30_water
S	3.275077	-1.904814	-0.891755
S	-0.419602	-0.622393	-2.434134
O	2.343164	2.600441	0.218944
O	-2.728313	2.777439	-0.056446
O	0.626876	1.331765	0.927465
O	-2.749390	0.888677	1.162193
N	1.086614	-1.302619	0.532084
N	-1.595165	-1.178580	-0.121481
N	2.537078	0.416557	0.040086
N	-1.944645	0.937276	-0.984065
C	0.398656	-2.508837	0.326744
C	-0.956738	-2.436682	-0.013446
C	0.991840	-3.751056	0.504057
C	-1.699221	-3.596635	-0.166376
C	0.246256	-4.907776	0.331095
C	-1.097904	-4.835208	-0.002068
C	2.220740	-0.924615	-0.069240
C	-1.353414	-0.303338	-1.100716
C	1.730510	1.455532	0.436163
C	-2.496967	1.495858	0.143707
C	1.630214	3.823737	0.498144
C	-3.219807	3.559446	1.052214
C	0.723155	4.208050	-0.644863
C	-2.118471	3.927875	2.018678
H	2.030257	-3.813288	0.792063
H	-2.747670	-3.524607	-0.423911
H	0.533505	-0.547362	0.930089
H	-2.213152	-0.895287	0.633299
H	0.719364	-5.869986	0.474344
H	-1.679548	-5.737858	-0.130495
H	3.426011	0.664710	-0.375003
H	-1.742893	1.564908	-1.752068
H	2.415849	4.563571	0.635016
H	1.084961	3.734197	1.438116
H	-4.033796	3.030062	1.547987
H	-3.635583	4.448720	0.583826
H	-0.085048	3.493094	-0.792922
H	0.273185	5.176914	-0.427015
H	1.279816	4.303245	-1.577079
H	-1.676437	3.057636	2.501438
H	-1.329039	4.495303	1.526241
H	-2.540607	4.559738	2.800175

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	1.657995
S2	C18	1.658856
O3	C19	1.316566
O3	C21	1.443157
O4	C20	1.317586
O4	C22	1.442993
O5	C19	1.214374
O6	C20	1.212312
N7	H27	1.017227
N7	C17	1.338178
N7	C11	1.403714
N8	H28	1.015803
N8	C12	1.414949
N8	C18	1.335437
N9	H31	1.011969
N9	C17	1.382304
N9	C19	1.373644
N10	H32	1.012153
N10	C20	1.374388
N10	C18	1.379233
C11	C13	1.387954
C11	C12	1.399296
C12	C14	1.385698
C13	H25	1.079412
C13	C15	1.387016
C14	H26	1.082016
C14	C16	1.386594
C15	H29	1.081758
C15	C16	1.386734
C16	H30	1.081471
C21	H33	1.087801
C21	H34	1.090351
C21	C23	1.508946
C22	H36	1.087688
C22	C24	1.510872
C22	H35	1.090237
C23	H37	1.089163
C23	H39	1.089936
C23	H38	1.090242
C24	H41	1.089803
C24	H40	1.088929
C24	H42	1.090040

Solvation input


CPCM Dielectric	-0.04566135Eh
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	-1860.85601768	Eh
Nuclear Repulsion	2548.70825348	Eh
Electronic Energy	-4409.56427116	Eh
One Electron Energy	-7622.59757153	Eh
Two Electron Energy	3213.03330037	Eh
Potential Energy	-3715.94822699	Eh
Kinetic Energy	1855.09220931	Eh
Virial Ratio	2.00310702
Dispersion correction	-0.025918845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.62938	6.74095	-1.88844
y	21.93312	-18.63460	3.29852
z	9.35323	-7.30417	2.04906
μ [Debye]			10.97547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85601768	Eh
Final Single Point Energy	-1860.88193653
CPCM Dielectric	-0.04566135	Eh
Nuclear Repulsion	2548.70825348	Eh
Dispersion correction	-0.025918845	Eh

Report data

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