thiophanate_CONF202_water

Title:	thiophanate_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396471
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_CONF202_water
S	-0.078981	-1.136668	-2.810283
S	0.187567	-0.926823	2.735680
O	1.785713	2.723515	-0.776817
O	-2.041356	2.672757	0.575326
O	2.414062	0.915842	0.402660
O	-2.345258	0.807356	-0.636055
N	1.353665	-1.361199	-0.591318
N	-1.185078	-1.365034	0.510748
N	1.289914	0.731215	-1.585703
N	-1.282737	0.775029	1.398232
C	0.745833	-2.599930	-0.276669
C	-0.522445	-2.600103	0.310338
C	1.410370	-3.793713	-0.488617
C	-1.128450	-3.796118	0.648146
C	0.805285	-4.993398	-0.134461
C	-0.463292	-4.995046	0.423422
C	0.902515	-0.590318	-1.584655
C	-0.803199	-0.513953	1.466297
C	1.878716	1.428753	-0.555575
C	-1.930966	1.381413	0.347372
C	2.307434	3.619982	0.227228
C	-2.651488	3.484579	-0.449977
C	1.362044	3.776872	1.393808
C	-2.628366	4.912369	0.027501
H	2.395938	-3.786266	-0.934661
H	-2.113523	-3.789393	1.095257
H	1.924240	-0.925058	0.129071
H	-1.745279	-1.003792	-0.257599
H	1.326336	-5.926120	-0.303104
H	-0.937411	-5.928948	0.693536
H	0.912481	1.273143	-2.352260
H	-0.960971	1.376257	2.146453
H	2.428427	4.563896	-0.299522
H	3.294774	3.285967	0.546909
H	-3.673497	3.143806	-0.621321
H	-2.088672	3.372841	-1.377840
H	1.770547	4.526922	2.071651
H	0.383435	4.127005	1.067320
H	1.236032	2.854608	1.960429
H	-3.083448	5.544110	-0.734686
H	-3.196263	5.040556	0.948715
H	-1.610489	5.267564	0.189923

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	1.662527
S2	C18	1.662351
O3	C21	1.443590
O3	C19	1.316817
O4	C20	1.315948
O4	C22	1.443109
O5	C19	1.211564
O6	C20	1.211738
N7	C17	1.335856
N7	H27	1.017219
N7	C11	1.415245
N8	C12	1.415854
N8	H28	1.017191
N8	C18	1.335382
N9	H31	1.011806
N9	C17	1.377145
N9	C19	1.376376
N10	C18	1.376976
N10	C20	1.375576
N10	H32	1.012345
C11	C13	1.382624
C11	C12	1.397536
C12	C14	1.382682
C13	H25	1.081829
C13	C15	1.389532
C14	H26	1.081814
C14	C16	1.389376
C15	H29	1.081621
C15	C16	1.385830
C16	H30	1.081630
C21	H34	1.090230
C21	H33	1.087694
C21	C23	1.509730
C22	C24	1.505691
C22	H36	1.090952
C22	H35	1.090865
C23	H37	1.090376
C23	H38	1.089432
C23	H39	1.089729
C24	H42	1.090238
C24	H40	1.089553
C24	H41	1.089759

Solvation input


CPCM Dielectric	-0.04803664Eh
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	-1860.85517690	Eh
Nuclear Repulsion	2572.13622051	Eh
Electronic Energy	-4432.99139741	Eh
One Electron Energy	-7669.05432455	Eh
Two Electron Energy	3236.06292714	Eh
Potential Energy	-3715.95350667	Eh
Kinetic Energy	1855.09832977	Eh
Virial Ratio	2.00310326
Dispersion correction	-0.026470072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.08152	2.86221	-0.21931
y	22.18789	-19.15557	3.03232
z	3.39030	-3.30956	0.08074
μ [Debye]			7.73039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8551769	Eh
Final Single Point Energy	-1860.88164697
CPCM Dielectric	-0.04803664	Eh
Nuclear Repulsion	2572.13622051	Eh
Dispersion correction	-0.026470072	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License