thiophanate_CONF36_water

Title:	thiophanate_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467410
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF36_water
S	0.842592	3.101011	-0.313235
S	-0.878712	-2.954588	-0.183208
O	1.019164	-0.239774	-2.875742
O	2.696459	-1.019435	2.231092
O	2.053252	0.078529	-0.912093
O	0.916977	0.341458	2.396276
N	-1.464736	1.943331	0.122806
N	-1.239876	-0.647691	1.129758
N	-0.127284	0.752774	-1.275491
N	0.768332	-1.733615	1.431949
C	-2.538125	1.043318	0.017730
C	-2.434899	-0.269478	0.495847
C	-3.754585	1.480156	-0.497998
C	-3.529831	-1.121312	0.426138
C	-4.845153	0.628263	-0.563970
C	-4.728627	-0.678215	-0.110361
C	-0.251407	1.814018	-0.510708
C	-0.474472	-1.696326	0.824901
C	1.057504	0.231004	-1.608113
C	1.431957	-0.700680	2.046644
C	2.177825	-0.893586	-3.392101
C	3.561267	-0.033414	2.832031
C	3.252180	0.076229	-3.833459
C	4.009404	1.014902	1.841258
H	-3.835921	2.498443	-0.857220
H	-3.448700	-2.125898	0.814731
H	-1.688767	2.876548	0.432890
H	-0.788256	0.084888	1.673541
H	-5.781419	0.984084	-0.972935
H	-5.575083	-1.350244	-0.154939
H	1.320560	-2.542818	1.179795
H	1.816297	-1.459642	-4.250858
H	2.569499	-1.614169	-2.671285
H	4.409914	-0.611769	3.190951
H	3.070926	0.412323	3.697768
H	2.867628	0.787582	-4.565644
H	3.676330	0.635528	-3.000328
H	4.063200	-0.477822	-4.307641
H	4.514029	0.564764	0.986768
H	3.187765	1.632918	1.478556
H	4.723983	1.671994	2.337532

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.700641
S2	C18	1.662202
O3	C21	1.427092
O3	C19	1.352769
O4	C22	1.442657
O4	C20	1.317039
O5	C19	1.224421
O6	C20	1.213877
N7	H27	1.008581
N7	C11	1.404716
N7	C17	1.374856
N8	C18	1.333573
N8	H28	1.018004
N8	C12	1.404624
N9	C17	1.313978
N9	C19	1.336639
N10	C18	1.383640
N10	H31	1.011606
N10	C20	1.373027
C11	C13	1.391610
C11	C12	1.400959
C12	C14	1.389013
C13	C15	1.385429
C13	H25	1.082850
C14	H26	1.080176
C14	C16	1.386102
C15	H29	1.081876
C15	C16	1.387885
C16	H30	1.081711
C21	C23	1.513135
C21	H33	1.091890
C21	H32	1.090223
C22	H34	1.087897
C22	C24	1.510438
C22	H35	1.090237
C23	H36	1.090870
C23	H37	1.089415
C23	H38	1.090676
C24	H39	1.089690
C24	H41	1.090266
C24	H40	1.090223

Solvation input


CPCM Dielectric	-0.12915177Eh
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	-1860.37645743	Eh
Nuclear Repulsion	2539.25109058	Eh
Electronic Energy	-4399.62754802	Eh
One Electron Energy	-7631.85713886	Eh
Two Electron Energy	3232.22959084	Eh
Potential Energy	-3715.02119026	Eh
Kinetic Energy	1854.64473282	Eh
Virial Ratio	2.00309047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.94360	-14.74895	-0.80534
y	1.46669	-3.27781	-1.81111
z	-4.11858	6.12017	2.00159
μ [Debye]			7.16005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.37645743	Eh
Dispersion correction	-0.02463635	Eh
Final Single Point Energy	-1860.40109378	Eh
CPCM Dielectric	-0.12915177	Eh
Nuclear Repulsion	2539.25109058	Eh

Report data

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