thiophanate_CONF90_gas

Title:	thiophanate_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396558
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_CONF90_gas
S	-0.122142	-0.479844	2.391544
S	-0.168008	-0.778185	-2.610095
O	3.241001	2.268128	0.436779
O	-3.314478	2.245045	-0.696425
O	3.222497	0.287018	-0.621177
O	-3.337366	0.330685	0.482520
N	1.268396	-1.343793	0.288728
N	-1.497535	-1.433599	-0.398599
N	1.754816	0.769901	1.074075
N	-1.986332	0.611110	-1.347706
C	0.577369	-2.568867	0.195283
C	-0.760701	-2.616300	-0.193161
C	1.267278	-3.748432	0.422352
C	-1.395864	-3.840809	-0.317547
C	0.630756	-4.972046	0.285123
C	-0.704540	-5.018112	-0.078478
C	1.003887	-0.390741	1.183260
C	-1.254718	-0.565739	-1.382011
C	2.787950	1.042703	0.212568
C	-2.923862	1.007013	-0.427098
C	4.328632	2.718034	-0.381155
C	-4.240718	2.851415	0.214416
C	4.644323	4.137533	0.021660
C	-3.556316	3.365293	1.462418
H	2.306186	-3.699614	0.720265
H	-2.434413	-3.863658	-0.619549
H	1.960706	-1.144462	-0.428250
H	-2.156361	-1.160746	0.326373
H	1.177929	-5.886364	0.470242
H	-1.208635	-5.968855	-0.186028
H	1.509638	1.469088	1.758554
H	-1.754181	1.248172	-2.094578
H	4.046734	2.660320	-1.434290
H	5.192341	2.065950	-0.235520
H	-5.036725	2.148424	0.463762
H	-4.678590	3.670764	-0.353726
H	3.793752	4.798972	-0.139461
H	4.938823	4.202776	1.068563
H	5.473019	4.507170	-0.581631
H	-3.131049	2.556548	2.054455
H	-2.766016	4.074482	1.217350
H	-4.286461	3.883508	2.084888

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	1.654035
S2	C18	1.653560
O3	C19	1.325591
O3	C21	1.433308
O4	C20	1.325836
O4	C22	1.433610
O5	C19	1.206243
O6	C20	1.206570
N7	H27	1.016407
N7	C11	1.409630
N7	C17	1.333589
N8	C12	1.408514
N8	C18	1.333882
N8	H28	1.016900
N9	C19	1.372582
N9	C17	1.386689
N9	H31	1.008705
N10	H32	1.008742
N10	C20	1.372305
N10	C18	1.386149
C11	C13	1.385247
C11	C12	1.394120
C12	C14	1.385037
C13	H25	1.081880
C13	C15	1.386082
C14	H26	1.081809
C14	C16	1.386047
C15	H29	1.081501
C15	C16	1.384682
C16	H30	1.081476
C21	H34	1.091978
C21	H33	1.091737
C21	C23	1.508939
C22	H35	1.090870
C22	H36	1.088967
C22	C24	1.513270
C23	H37	1.089464
C23	H38	1.089492
C23	H39	1.089646
C24	H40	1.088774
C24	H42	1.090471
C24	H41	1.089762

Total SCF energy

	Value	Units
Total Energy	-1860.83478183	Eh
Nuclear Repulsion	2470.14348077	Eh
Electronic Energy	-4330.97826260	Eh
One Electron Energy	-7465.47551433	Eh
Two Electron Energy	3134.49725173	Eh
Potential Energy	-3716.03375152	Eh
Kinetic Energy	1855.19896970	Eh
Virial Ratio	2.00303785
Dispersion correction	-0.021714090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.26753	-3.06178	0.20575
y	17.69038	-16.23386	1.45652
z	3.83688	-3.67478	0.16209
μ [Debye]			3.76156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83478183	Eh
Final Single Point Energy	-1860.85649592
Nuclear Repulsion	2470.14348077	Eh
Dispersion correction	-0.021714090	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License