thiophanate_CONF166_gas

Title:	thiophanate_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396590
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_CONF166_gas
S	2.995786	-1.514332	1.891025
S	-3.325292	-1.651521	-1.743755
O	2.840828	2.707132	-0.283447
O	-3.041176	2.585008	0.383969
O	1.203038	1.416246	-1.119953
O	-1.363205	1.290748	1.134434
N	1.251563	-1.089009	-0.093104
N	-1.445874	-1.190960	0.110924
N	2.661880	0.647283	0.474634
N	-2.944244	0.502021	-0.325735
C	0.640417	-2.357676	-0.048080
C	-0.755458	-2.409861	-0.006049
C	1.376397	-3.533383	-0.099557
C	-1.401557	-3.639226	-0.017828
C	0.726047	-4.753582	-0.109545
C	-0.660118	-4.805323	-0.070178
C	2.243582	-0.658836	0.699322
C	-2.509579	-0.790640	-0.598618
C	2.145446	1.583673	-0.381770
C	-2.354202	1.455541	0.461055
C	2.468601	3.788431	-1.146324
C	-2.533050	3.717133	1.099574
C	3.412644	4.934717	-0.875900
C	-1.411853	4.401982	0.349412
H	2.454435	-3.485205	-0.133818
H	-2.479518	-3.675986	0.020324
H	0.863133	-0.410124	-0.742637
H	-1.044245	-0.500302	0.740911
H	1.304401	-5.666349	-0.151885
H	-1.169518	-5.759317	-0.073847
H	3.429567	0.922791	1.068911
H	-3.755911	0.768451	-0.863047
H	1.434124	4.078315	-0.951027
H	2.527855	3.465952	-2.187891
H	-2.212933	3.418259	2.098476
H	-3.391696	4.378633	1.202679
H	3.154210	5.773763	-1.521108
H	3.346763	5.274390	0.157086
H	4.446484	4.660829	-1.083118
H	-1.105989	5.296057	0.893465
H	-0.542184	3.753764	0.253376
H	-1.730763	4.708231	-0.646590

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	1.648587
S2	C18	1.648588
O3	C19	1.324909
O3	C21	1.432591
O4	C20	1.324225
O4	C22	1.432477
O5	C19	1.208751
O6	C20	1.209409
N7	C11	1.408915
N7	C17	1.340556
N7	H27	1.016689
N8	H28	1.017447
N8	C12	1.405730
N8	C18	1.339841
N9	C17	1.389750
N9	H31	1.009165
N9	C19	1.370021
N10	H32	1.009204
N10	C18	1.390817
N10	C20	1.369813
C11	C13	1.388021
C11	C12	1.397482
C12	C14	1.388856
C13	H25	1.079658
C13	C15	1.382729
C14	H26	1.079262
C14	C16	1.382843
C15	H29	1.081402
C15	C16	1.387689
C16	H30	1.081483
C21	H33	1.091932
C21	H34	1.091955
C21	C23	1.509410
C22	H35	1.090691
C22	H36	1.088800
C22	C24	1.512893
C23	H38	1.089393
C23	H37	1.089532
C23	H39	1.089394
C24	H40	1.090375
C24	H42	1.089730
C24	H41	1.088914

Total SCF energy

	Value	Units
Total Energy	-1860.83427011	Eh
Nuclear Repulsion	2444.77405833	Eh
Electronic Energy	-4305.60832844	Eh
One Electron Energy	-7413.81716449	Eh
Two Electron Energy	3108.20883606	Eh
Potential Energy	-3716.01024494	Eh
Kinetic Energy	1855.17597483	Eh
Virial Ratio	2.00305000
Dispersion correction	-0.021519295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22331	-5.00125	0.22207
y	25.48979	-22.81393	2.67586
z	-1.71229	1.61511	-0.09718
μ [Debye]			6.82934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83427011	Eh
Final Single Point Energy	-1860.8557894
Nuclear Repulsion	2444.77405833	Eh
Dispersion correction	-0.021519295	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License