thiophanate_CONF118_gas

Title:	thiophanate_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396605
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_CONF118_gas
S	0.236026	-0.605090	-2.521630
S	-0.379881	-0.535611	2.540441
O	3.395981	2.411886	-0.645522
O	-3.709052	2.124691	0.416590
O	3.227694	0.618727	0.702675
O	-3.347624	0.293857	-0.832890
N	1.387483	-1.159569	-0.186107
N	-1.424683	-1.301769	0.216414
N	1.945941	0.846355	-1.184653
N	-2.171067	0.699929	1.094697
C	0.733276	-2.401872	-0.063946
C	-0.639318	-2.471125	0.161978
C	1.479616	-3.567175	-0.122286
C	-1.252015	-3.706674	0.286914
C	0.864859	-4.801543	0.018491
C	-0.504277	-4.871757	0.212837
C	1.218488	-0.333091	-1.219450
C	-1.350597	-0.411424	1.207075
C	2.897214	1.239667	-0.277777
C	-3.105608	0.979821	0.129062
C	4.455662	2.959355	0.148279
C	-4.716780	2.573266	-0.497991
C	5.796392	2.341955	-0.184467
C	-5.257136	3.882278	0.023027
H	2.545447	-3.500093	-0.295870
H	-2.319303	-3.747996	0.458839
H	1.982687	-0.859806	0.580529
H	-2.011525	-1.087160	-0.584918
H	1.456069	-5.705570	-0.035215
H	-0.992521	-5.831120	0.317092
H	1.777109	1.441251	-1.981792
H	-2.076709	1.344156	1.865293
H	4.224981	2.850405	1.208847
H	4.449164	4.021196	-0.092960
H	-5.507084	1.823416	-0.571993
H	-4.283805	2.693476	-1.493095
H	6.578306	2.856231	0.374952
H	5.835367	1.288554	0.086792
H	6.027404	2.440808	-1.244851
H	-6.026001	4.249932	-0.655958
H	-5.708850	3.767204	1.007668
H	-4.478234	4.641288	0.087127

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	1.653750
S2	C18	1.653958
O3	C19	1.325934
O3	C21	1.432748
O4	C20	1.325724
O4	C22	1.432897
O5	C19	1.206677
O6	C20	1.206014
N7	C11	1.409336
N7	C17	1.333950
N7	H27	1.015803
N8	C12	1.409665
N8	H28	1.016156
N8	C18	1.334021
N9	C19	1.371874
N9	C17	1.386179
N9	H31	1.008879
N10	C20	1.372646
N10	H32	1.008836
N10	C18	1.385967
C11	C13	1.385048
C11	C12	1.392786
C12	C14	1.384770
C13	H25	1.081955
C13	C15	1.386149
C14	H26	1.081836
C14	C16	1.386369
C15	H29	1.081517
C15	C16	1.384642
C16	H30	1.081494
C21	H34	1.088919
C21	H33	1.090820
C21	C23	1.513096
C22	C24	1.508959
C22	H36	1.091856
C22	H35	1.091939
C23	H39	1.089749
C23	H38	1.088464
C23	H37	1.090330
C24	H42	1.089446
C24	H40	1.089653
C24	H41	1.089406

Total SCF energy

	Value	Units
Total Energy	-1860.83484595	Eh
Nuclear Repulsion	2437.69754495	Eh
Electronic Energy	-4298.53239089	Eh
One Electron Energy	-7400.64794402	Eh
Two Electron Energy	3102.11555313	Eh
Potential Energy	-3716.03475968	Eh
Kinetic Energy	1855.19991374	Eh
Virial Ratio	2.00303737
Dispersion correction	-0.021008141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66471	-1.60674	0.05798
y	14.41039	-13.06222	1.34818
z	-0.50050	0.41843	-0.08207
μ [Debye]			3.43630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83484595	Eh
Final Single Point Energy	-1860.85585409
Nuclear Repulsion	2437.69754495	Eh
Dispersion correction	-0.021008141	Eh

Report data

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