thiophanate_CONF65_gas

Title:	thiophanate_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396565
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_CONF65_gas
S	0.717340	-0.647098	2.425214
S	-3.314115	-1.916428	1.027215
O	2.825285	2.766906	-0.104671
O	-2.247433	2.620598	0.181210
O	2.842078	0.866493	-1.306183
O	-0.616396	1.344818	-0.688547
N	1.634928	-1.165635	-0.016289
N	-1.084721	-1.284838	-0.331207
N	2.104839	0.921293	0.861696
N	-2.499438	0.432602	0.252176
C	0.994671	-2.426376	-0.078413
C	-0.395181	-2.497922	-0.236569
C	1.754009	-3.583123	-0.049346
C	-1.003041	-3.741000	-0.346654
C	1.142815	-4.821398	-0.160923
C	-0.233201	-4.892776	-0.303785
C	1.515029	-0.322706	1.021654
C	-2.225665	-0.934351	0.278244
C	2.608157	1.472029	-0.287469
C	-1.686904	1.462969	-0.132955
C	3.333345	3.512076	-1.217786
C	-1.539510	3.817395	-0.162761
C	2.243286	3.889276	-2.197249
C	-1.734831	4.204878	-1.611990
H	2.825263	-3.504640	0.080931
H	-2.072440	-3.803862	-0.471985
H	2.187443	-0.857659	-0.810251
H	-0.533690	-0.508149	-0.686386
H	1.738579	-5.723308	-0.130398
H	-0.719842	-5.854585	-0.393621
H	1.962902	1.529416	1.654001
H	-3.364201	0.667023	0.717058
H	4.127827	2.952239	-1.713095
H	3.775838	4.400007	-0.768512
H	-0.479922	3.707746	0.075553
H	-1.957450	4.574182	0.499219
H	1.455673	4.466282	-1.712506
H	2.667703	4.508582	-2.987923
H	1.795770	3.013033	-2.662504
H	-2.791755	4.304136	-1.857401
H	-1.261836	5.170688	-1.793612
H	-1.283783	3.482133	-2.289587

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	1.646669
S2	C18	1.646255
O3	C19	1.325619
O3	C21	1.432630
O4	C22	1.432408
O4	C20	1.324008
O5	C19	1.207962
O6	C20	1.211870
N7	C17	1.342472
N7	C11	1.415364
N7	H27	1.015134
N8	H28	1.016382
N8	C18	1.340159
N8	C12	1.398569
N9	C19	1.370117
N9	C17	1.386000
N9	H31	1.008815
N10	H32	1.009398
N10	C18	1.394343
N10	C20	1.367550
C11	C13	1.384017
C11	C12	1.400650
C12	C14	1.388112
C13	H25	1.081997
C13	C15	1.385400
C14	C16	1.386030
C14	H26	1.078552
C15	H29	1.081346
C15	C16	1.385252
C16	H30	1.081650
C21	H34	1.089068
C21	H33	1.090848
C21	C23	1.513227
C22	H35	1.091578
C22	H36	1.088861
C22	C24	1.512798
C23	H37	1.090067
C23	H38	1.090337
C23	H39	1.088363
C24	H42	1.088551
C24	H40	1.089572
C24	H41	1.090642

Total SCF energy

	Value	Units
Total Energy	-1860.83275694	Eh
Nuclear Repulsion	2527.83302401	Eh
Electronic Energy	-4388.66578095	Eh
One Electron Energy	-7580.32450830	Eh
Two Electron Energy	3191.65872735	Eh
Potential Energy	-3716.01465976	Eh
Kinetic Energy	1855.18190281	Eh
Virial Ratio	2.00304598
Dispersion correction	-0.024597644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35548	-5.24989	1.10559
y	21.84341	-19.52314	2.32027
z	-14.86431	13.39476	-1.46956
μ [Debye]			7.52543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83275694	Eh
Final Single Point Energy	-1860.85735459
Nuclear Repulsion	2527.83302401	Eh
Dispersion correction	-0.024597644	Eh

Report data

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