thiophanate_CONF101_gas

Title:	thiophanate_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396609
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_CONF101_gas
S	0.540012	-0.515609	2.341451
S	-3.477432	-2.029734	0.927090
O	2.822544	2.738733	-0.265043
O	-2.598422	2.486849	-0.171484
O	2.793362	0.801170	-1.400550
O	-0.864427	1.250641	-0.889096
N	1.483147	-1.147773	-0.062707
N	-1.229168	-1.379465	-0.396079
N	1.955371	0.973481	0.727187
N	-2.735718	0.301496	0.041256
C	0.883262	-2.430403	-0.046283
C	-0.500085	-2.558958	-0.220221
C	1.678289	-3.556148	0.080852
C	-1.063864	-3.827322	-0.259378
C	1.110158	-4.819279	0.048408
C	-0.258869	-4.946613	-0.119636
C	1.354849	-0.258103	0.933906
C	-2.404295	-1.046425	0.156026
C	2.546467	1.450979	-0.413340
C	-1.959562	1.346118	-0.380724
C	3.477155	3.395662	-1.357739
C	-1.940470	3.700645	-0.551619
C	3.664193	4.843239	-0.973898
C	-0.896837	4.134900	0.454470
H	2.743513	-3.432353	0.225118
H	-2.127260	-3.935670	-0.401863
H	2.046388	-0.880154	-0.863835
H	-0.697494	-0.599764	-0.774289
H	1.733387	-5.695900	0.158620
H	-0.712592	-5.927949	-0.151406
H	1.817960	1.614054	1.494263
H	-3.630513	0.520776	0.453529
H	2.870267	3.302253	-2.260213
H	4.437070	2.913680	-1.554674
H	-2.745680	4.431220	-0.608866
H	-1.507641	3.596400	-1.547572
H	4.280035	4.946636	-0.081199
H	4.163579	5.370242	-1.786310
H	2.709620	5.336638	-0.793259
H	-0.528698	5.124958	0.183617
H	-1.316767	4.199867	1.457248
H	-0.044535	3.459038	0.472878

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	1.646649
S2	C18	1.647137
O3	C19	1.325338
O3	C21	1.433198
O4	C22	1.432028
O4	C20	1.324081
O5	C19	1.207391
O6	C20	1.211148
N7	H27	1.015217
N7	C11	1.416076
N7	C17	1.342092
N8	H28	1.016688
N8	C12	1.397745
N8	C18	1.340395
N9	C19	1.370475
N9	C17	1.385698
N9	H31	1.008772
N10	H32	1.009312
N10	C18	1.392805
N10	C20	1.368108
C11	C13	1.384028
C11	C12	1.400153
C12	C14	1.388570
C13	H25	1.082054
C13	C15	1.385397
C14	H26	1.078356
C14	C16	1.385770
C15	H29	1.081215
C15	C16	1.385167
C16	H30	1.081616
C21	C23	1.509237
C21	H33	1.091557
C21	H34	1.092029
C22	H36	1.090931
C22	H35	1.088752
C22	C24	1.513262
C23	H37	1.089433
C23	H39	1.089625
C23	H38	1.089556
C24	H40	1.090460
C24	H41	1.089094
C24	H42	1.087909

Total SCF energy

	Value	Units
Total Energy	-1860.83367177	Eh
Nuclear Repulsion	2504.95784650	Eh
Electronic Energy	-4365.79151828	Eh
One Electron Energy	-7534.60645750	Eh
Two Electron Energy	3168.81493922	Eh
Potential Energy	-3716.01573269	Eh
Kinetic Energy	1855.18206092	Eh
Virial Ratio	2.00304639
Dispersion correction	-0.023590394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09287	-10.77872	1.31414
y	23.61069	-21.26336	2.34733
z	-7.36163	6.04285	-1.31878
μ [Debye]			7.61526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83367177	Eh
Final Single Point Energy	-1860.85726217
Nuclear Repulsion	2504.9578465	Eh
Dispersion correction	-0.023590394	Eh

Report data

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