thiophanate_CONF113_gas

Title:	thiophanate_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396606
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_CONF113_gas
S	1.810824	-1.423215	-3.015621
S	-2.133501	-1.610476	3.007900
O	2.353403	2.777625	-0.844372
O	-2.806352	2.606660	0.914062
O	1.577521	1.290763	0.647526
O	-1.681801	1.272255	-0.502394
N	1.210143	-1.141266	-0.426242
N	-1.318500	-1.201303	0.491843
N	2.078953	0.694227	-1.510322
N	-2.389625	0.539373	1.551975
C	0.610762	-2.404182	-0.253984
C	-0.672054	-2.435832	0.297648
C	1.268734	-3.587151	-0.556155
C	-1.280655	-3.654133	0.565499
C	0.653212	-4.797978	-0.294533
C	-0.614115	-4.830154	0.271048
C	1.680272	-0.635639	-1.574059
C	-1.915431	-0.767396	1.608971
C	1.964197	1.570618	-0.463209
C	-2.237704	1.465543	0.554568
C	2.381400	3.802517	0.157387
C	-2.804786	3.679979	-0.034393
C	2.674314	5.110747	-0.534051
C	-1.486864	4.421396	-0.074756
H	2.257576	-3.550433	-0.988791
H	-2.270960	-3.674406	0.994931
H	1.173371	-0.504953	0.366516
H	-1.232956	-0.524112	-0.262046
H	1.167983	-5.720079	-0.527451
H	-1.092094	-5.778112	0.477280
H	2.423041	1.049347	-2.389971
H	-2.860346	0.828065	2.396546
H	3.149339	3.564940	0.896748
H	1.424205	3.841066	0.679403
H	-3.604451	4.335707	0.306256
H	-3.072371	3.306216	-1.024010
H	1.896970	5.364349	-1.254260
H	2.715307	5.908260	0.207203
H	3.631465	5.088601	-1.053201
H	-1.593924	5.306342	-0.702415
H	-1.189348	4.753725	0.919539
H	-0.692768	3.809001	-0.497618

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	1.647853
S2	C18	1.647829
O3	C19	1.324248
O3	C21	1.433425
O4	C22	1.432335
O4	C20	1.324668
O5	C19	1.208954
O6	C20	1.209776
N7	C11	1.408505
N7	H27	1.017208
N7	C17	1.339464
N8	H28	1.016983
N8	C12	1.407006
N8	C18	1.338871
N9	H31	1.009103
N9	C17	1.389803
N9	C19	1.370283
N10	H32	1.009070
N10	C18	1.391314
N10	C20	1.369559
C11	C13	1.386957
C11	C12	1.396752
C12	C14	1.387947
C13	C15	1.383263
C13	H25	1.079968
C14	H26	1.079596
C14	C16	1.383475
C15	H29	1.081439
C15	C16	1.388177
C16	H30	1.081490
C21	H34	1.090967
C21	H33	1.092167
C21	C23	1.508427
C22	H35	1.088800
C22	H36	1.091166
C22	C24	1.512695
C23	H39	1.089103
C23	H37	1.089623
C23	H38	1.089571
C24	H40	1.090205
C24	H42	1.088314
C24	H41	1.089762

Total SCF energy

	Value	Units
Total Energy	-1860.83376110	Eh
Nuclear Repulsion	2465.39785999	Eh
Electronic Energy	-4326.23162109	Eh
One Electron Energy	-7455.01072347	Eh
Two Electron Energy	3128.77910238	Eh
Potential Energy	-3716.02021889	Eh
Kinetic Energy	1855.18645778	Eh
Virial Ratio	2.00304406
Dispersion correction	-0.022536963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01416	-2.99612	0.01804
y	25.67101	-23.01896	2.65205
z	-1.32763	1.29786	-0.02977
μ [Debye]			6.74155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8337611	Eh
Final Single Point Energy	-1860.85629806
Nuclear Repulsion	2465.39785999	Eh
Dispersion correction	-0.022536963	Eh

Report data

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