thiophanate_CONF19_gas

Title:	thiophanate_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396582
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_CONF19_gas
S	0.611550	-0.595602	2.417926
S	-3.493229	-1.960506	0.680463
O	2.800171	2.798831	-0.077972
O	-2.467822	2.588818	-0.118288
O	2.793045	0.902482	-1.285780
O	-0.709245	1.358670	-0.785005
N	1.562943	-1.120375	-0.007849
N	-1.136352	-1.286477	-0.425316
N	2.030778	0.964975	0.873494
N	-2.645077	0.398601	-0.012010
C	0.942920	-2.392149	-0.061580
C	-0.437410	-2.488124	-0.281010
C	1.716408	-3.534728	0.039487
C	-1.018696	-3.744532	-0.392854
C	1.130727	-4.785797	-0.065784
C	-0.234211	-4.881620	-0.280140
C	1.432063	-0.275973	1.027034
C	-2.345192	-0.960839	0.051176
C	2.560508	1.508736	-0.267454
C	-1.832363	1.448764	-0.339592
C	3.283575	3.549756	-1.198513
C	-1.777903	3.807779	-0.416067
C	2.168505	3.933357	-2.147051
C	-0.788088	4.193125	0.661340
H	2.778358	-3.433785	0.220307
H	-2.078545	-3.831173	-0.570908
H	2.122716	-0.814117	-0.797452
H	-0.569219	-0.498113	-0.725551
H	1.736820	-5.676820	0.022986
H	-0.701953	-5.852779	-0.369935
H	1.889517	1.572310	1.666612
H	-3.563999	0.612640	0.346597
H	4.064647	2.991543	-1.716253
H	3.737712	4.434344	-0.754665
H	-2.571867	4.549193	-0.491126
H	-1.291043	3.735189	-1.390412
H	2.571519	4.558926	-2.943920
H	1.709564	3.060166	-2.607083
H	1.394435	4.505536	-1.635408
H	-0.400479	5.190920	0.451910
H	-1.261570	4.221642	1.642220
H	0.058754	3.511228	0.699334

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	1.646203
S2	C18	1.647217
O3	C19	1.325778
O3	C21	1.432892
O4	C22	1.431966
O4	C20	1.323823
O5	C19	1.207727
O6	C20	1.211571
N7	H27	1.015191
N7	C11	1.415883
N7	C17	1.342061
N8	C12	1.397605
N8	H28	1.016513
N8	C18	1.339544
N9	C19	1.370420
N9	C17	1.386357
N9	H31	1.008884
N10	H32	1.009371
N10	C18	1.393557
N10	C20	1.367719
C11	C13	1.383468
C11	C12	1.400954
C12	C14	1.388871
C13	H25	1.081953
C13	C15	1.385380
C14	H26	1.078188
C14	C16	1.386034
C15	H29	1.081273
C15	C16	1.384986
C16	H30	1.081663
C21	H34	1.088916
C21	H33	1.090747
C21	C23	1.513359
C22	H36	1.091627
C22	H35	1.088902
C22	C24	1.512954
C23	H39	1.090115
C23	H37	1.090301
C23	H38	1.088448
C24	H40	1.090732
C24	H41	1.089552
C24	H42	1.087919

Total SCF energy

	Value	Units
Total Energy	-1860.83322704	Eh
Nuclear Repulsion	2530.40670923	Eh
Electronic Energy	-4391.23993627	Eh
One Electron Energy	-7585.38434089	Eh
Two Electron Energy	3194.14440462	Eh
Potential Energy	-3716.01561216	Eh
Kinetic Energy	1855.18238512	Eh
Virial Ratio	2.00304598
Dispersion correction	-0.025055928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64602	-7.46887	1.17716
y	21.91163	-19.58460	2.32703
z	-9.24807	7.95704	-1.29103
μ [Debye]			7.39639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83322704	Eh
Final Single Point Energy	-1860.85828297
Nuclear Repulsion	2530.40670923	Eh
Dispersion correction	-0.025055928	Eh

Report data

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