thiophanate_CONF128_water

Title:	thiophanate_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396484
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_CONF128_water
S	3.158085	-1.896710	-1.082267
S	-0.663564	-0.691000	-2.435997
O	2.207351	2.604707	0.075084
O	-2.687600	2.773600	0.096057
O	0.604636	1.297360	0.942936
O	-2.690276	0.883589	1.313567
N	1.038961	-1.311322	0.449562
N	-1.672443	-1.211172	-0.037744
N	2.437503	0.422208	-0.128069
N	-2.039557	0.908674	-0.884481
C	0.352599	-2.525395	0.296300
C	-1.023414	-2.465635	0.046383
C	0.965539	-3.761486	0.445587
C	-1.767258	-3.631525	-0.037975
C	0.217035	-4.924638	0.340102
C	-1.147822	-4.864300	0.102239
C	2.136046	-0.924724	-0.211073
C	-1.488556	-0.345819	-1.038841
C	1.653785	1.444098	0.348141
C	-2.488406	1.484467	0.280312
C	1.499761	3.795704	0.483918
C	-3.112520	3.562659	1.227315
C	2.328328	4.979992	0.062785
C	-1.948715	3.956846	2.104760
H	2.021756	-3.814360	0.661897
H	-2.831411	-3.569080	-0.223480
H	0.505666	-0.558932	0.879991
H	-2.227045	-0.911113	0.758433
H	0.705734	-5.881882	0.462587
H	-1.731402	-5.771838	0.029293
H	3.288456	0.685134	-0.608560
H	-1.895293	1.524877	-1.673559
H	1.358825	3.779621	1.565604
H	0.518514	3.809974	0.006527
H	-3.879212	3.027929	1.787802
H	-3.575674	4.440210	0.781710
H	1.812431	5.892311	0.359995
H	3.306328	4.978753	0.543117
H	2.466954	5.012949	-1.017524
H	-1.213289	4.540494	1.552156
H	-2.321973	4.580490	2.917407
H	-1.451554	3.096250	2.550753

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	1.657800
S2	C18	1.658857
O3	C19	1.314537
O3	C21	1.444404
O4	C20	1.317381
O4	C22	1.443231
O5	C19	1.214918
O6	C20	1.212197
N7	H27	1.017725
N7	C17	1.337719
N7	C11	1.403052
N8	C18	1.335981
N8	H28	1.015636
N8	C12	1.414918
N9	H31	1.011989
N9	C17	1.382748
N9	C19	1.373044
N10	H32	1.011515
N10	C20	1.374680
N10	C18	1.378833
C11	C13	1.387769
C11	C12	1.399801
C12	C14	1.385539
C13	C15	1.387194
C13	H25	1.079435
C14	H26	1.082004
C14	C16	1.386757
C15	H29	1.081733
C15	C16	1.386742
C16	H30	1.081440
C21	H33	1.090947
C21	C23	1.505462
C21	H34	1.091307
C22	H36	1.087737
C22	C24	1.509879
C22	H35	1.089908
C23	H39	1.089665
C23	H37	1.089408
C23	H38	1.089589
C24	H40	1.089435
C24	H42	1.089360
C24	H41	1.090252

Solvation input


CPCM Dielectric	-0.04609408Eh
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	-1860.85650694	Eh
Nuclear Repulsion	2526.29148907	Eh
Electronic Energy	-4387.14799601	Eh
One Electron Energy	-7577.72611561	Eh
Two Electron Energy	3190.57811960	Eh
Potential Energy	-3715.95517751	Eh
Kinetic Energy	1855.09867057	Eh
Virial Ratio	2.00310379
Dispersion correction	-0.024542309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22886	2.56054	-1.66832
y	23.70279	-20.32219	3.38060
z	11.56660	-9.36281	2.20379
μ [Debye]			11.09938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85650694	Eh
Final Single Point Energy	-1860.88104925
CPCM Dielectric	-0.04609408	Eh
Nuclear Repulsion	2526.29148907	Eh
Dispersion correction	-0.024542309	Eh

Report data

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