thiophanate_CONF188_gas

Title:	thiophanate_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396583
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_CONF188_gas
S	0.208816	-0.591200	-2.255989
S	-3.555858	-2.167894	-0.183611
O	3.252505	2.630161	-0.510844
O	-2.750218	2.457712	0.389117
O	3.298537	0.806872	0.799542
O	-0.852541	1.364819	0.884648
N	1.516620	-1.065225	0.012735
N	-1.148231	-1.319875	0.669034
N	1.949681	0.939991	-1.050901
N	-2.789208	0.258070	0.340144
C	0.947324	-2.350307	0.179091
C	-0.404829	-2.492660	0.515981
C	1.762618	-3.464441	0.072794
C	-0.914267	-3.767875	0.731160
C	1.247927	-4.732432	0.283456
C	-0.090835	-4.875241	0.608502
C	1.262557	-0.262979	-1.033481
C	-2.413493	-1.081224	0.297113
C	2.876526	1.410393	-0.158322
C	-2.018802	1.367025	0.562693
C	4.256155	3.266655	0.289834
C	-2.104904	3.719860	0.586025
C	4.449587	4.663085	-0.248649
C	-3.136983	4.797698	0.361115
H	2.802089	-3.328769	-0.196105
H	-1.951444	-3.890800	0.997812
H	2.244178	-0.773746	0.658012
H	-0.597174	-0.489505	0.871870
H	1.887372	-5.599193	0.188672
H	-0.505516	-5.859445	0.779550
H	1.697683	1.530885	-1.828522
H	-3.749326	0.402871	0.064993
H	5.183590	2.692613	0.237595
H	3.939897	3.287658	1.334152
H	-1.273046	3.819986	-0.114303
H	-1.693985	3.771966	1.596338
H	4.771323	4.652828	-1.289250
H	3.534991	5.250269	-0.176397
H	5.218277	5.170819	0.333135
H	-2.674796	5.774891	0.496453
H	-3.544690	4.758346	-0.648192
H	-3.961082	4.717332	1.068773

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	1.647005
S2	C18	1.648316
O3	C19	1.324185
O3	C21	1.433012
O4	C20	1.324649
O4	C22	1.431161
O5	C19	1.208236
O6	C20	1.209886
N7	C11	1.415347
N7	C17	1.342652
N7	H27	1.015226
N8	H28	1.017016
N8	C18	1.340212
N8	C12	1.396960
N9	C19	1.370043
N9	C17	1.385489
N9	H31	1.008639
N10	H32	1.009209
N10	C18	1.391662
N10	C20	1.368515
C11	C13	1.384665
C11	C12	1.400742
C12	C14	1.389965
C13	H25	1.082226
C13	C15	1.384589
C14	H26	1.077938
C14	C16	1.385404
C15	H29	1.081272
C15	C16	1.385039
C16	H30	1.081608
C21	H33	1.091966
C21	H34	1.091357
C21	C23	1.509105
C22	H36	1.091926
C22	H35	1.092004
C22	C24	1.509141
C23	H38	1.089262
C23	H37	1.089252
C23	H39	1.089564
C24	H41	1.089254
C24	H40	1.089422
C24	H42	1.089210

Total SCF energy

	Value	Units
Total Energy	-1860.83480833	Eh
Nuclear Repulsion	2450.11422515	Eh
Electronic Energy	-4310.94903348	Eh
One Electron Energy	-7425.06003723	Eh
Two Electron Energy	3114.11100375	Eh
Potential Energy	-3716.01679914	Eh
Kinetic Energy	1855.18199082	Eh
Virial Ratio	2.00304704
Dispersion correction	-0.021079514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15560	-8.66672	1.48887
y	24.85775	-22.36964	2.48811
z	4.77339	-3.90832	0.86507
μ [Debye]			7.69111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83480833	Eh
Final Single Point Energy	-1860.85588784
Nuclear Repulsion	2450.11422515	Eh
Dispersion correction	-0.021079514	Eh

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