thiophanate_CONF194_gas

Title:	thiophanate_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396579
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_CONF194_gas
S	-0.635441	-0.743282	-2.587339
S	0.635163	-0.742009	2.588359
O	1.889449	2.784316	-0.692041
O	-1.890712	2.783531	0.690638
O	2.695790	0.840024	0.100538
O	-2.696595	0.838474	-0.100542
N	1.189414	-1.262574	-0.724176
N	-1.189399	-1.263101	0.725417
N	1.089297	0.906833	-1.530768
N	-1.090150	0.906827	1.530746
C	0.583667	-2.493290	-0.383691
C	-0.582860	-2.493539	0.385324
C	1.167027	-3.690938	-0.750664
C	-1.165487	-3.691451	0.752600
C	0.585198	-4.892329	-0.370312
C	-0.582913	-4.892585	0.372573
C	0.611803	-0.393236	-1.561062
C	-0.612265	-0.393074	1.561926
C	1.968103	1.461166	-0.631269
C	-1.968933	1.460314	0.630702
C	2.600307	3.523287	0.310656
C	-2.601777	3.521609	-0.312572
C	1.887023	3.486090	1.645735
C	-1.888334	3.483761	-1.647556
H	2.069832	-3.677429	-1.346127
H	-2.068306	-3.678341	1.348050
H	1.929764	-0.922998	-0.115022
H	-1.929848	-0.924159	0.116032
H	1.043386	-5.827036	-0.663555
H	-1.040531	-5.827494	0.666062
H	0.587522	1.528109	-2.147501
H	-0.588614	1.528654	2.147121
H	2.638930	4.538161	-0.081674
H	3.622705	3.153352	0.398104
H	-2.640787	4.536727	0.079089
H	-3.624034	3.151255	-0.399883
H	1.888558	2.486152	2.080290
H	2.396016	4.149242	2.345534
H	0.857674	3.833714	1.548749
H	-0.859140	3.831892	-1.550733
H	-1.889417	2.483516	-2.081412
H	-2.397546	4.146207	-2.347862

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	1.652693
S2	C18	1.652694
O3	C19	1.326878
O3	C21	1.434154
O4	C22	1.434156
O4	C20	1.326881
O5	C19	1.204528
O6	C20	1.204531
N7	C11	1.413337
N7	C17	1.337820
N7	H27	1.017103
N8	C18	1.337826
N8	H28	1.017102
N8	C12	1.413340
N9	C19	1.374294
N9	C17	1.385315
N9	H31	1.009020
N10	H32	1.009022
N10	C20	1.374295
N10	C18	1.385312
C11	C13	1.381788
C11	C12	1.397201
C12	C14	1.381788
C13	H25	1.081580
C13	C15	1.387996
C14	H26	1.081580
C14	C16	1.387997
C15	H29	1.081483
C15	C16	1.384327
C16	H30	1.081483
C21	H34	1.090778
C21	H33	1.088753
C21	C23	1.514131
C22	H35	1.088754
C22	H36	1.090777
C22	C24	1.514139
C23	H37	1.090283
C23	H39	1.090783
C23	H38	1.090212
C24	H41	1.090285
C24	H40	1.090784
C24	H42	1.090211

Total SCF energy

	Value	Units
Total Energy	-1860.82834222	Eh
Nuclear Repulsion	2609.76728737	Eh
Electronic Energy	-4470.59562958	Eh
One Electron Energy	-7744.12697624	Eh
Two Electron Energy	3273.53134666	Eh
Potential Energy	-3716.03000010	Eh
Kinetic Energy	1855.20165789	Eh
Virial Ratio	2.00303292
Dispersion correction	-0.028060036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00130	0.00135	0.00005
y	17.28851	-15.59699	1.69152
z	-0.00683	0.00597	-0.00086
μ [Debye]			4.29950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.82834222	Eh
Final Single Point Energy	-1860.85640225
Nuclear Repulsion	2609.76728737	Eh
Dispersion correction	-0.028060036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License