thiophanate_CONF89_gas

Title:	thiophanate_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467392
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF89_gas
S	0.712623	3.163294	0.266771
S	-0.747311	-3.067142	-0.193790
O	1.137015	0.119738	-2.648859
O	2.681656	-0.707897	2.066229
O	2.149392	0.254221	-0.656146
O	0.721591	0.261175	2.560254
N	-1.551074	1.858232	0.434717
N	-1.279393	-0.793919	1.133085
N	-0.063137	0.847294	-0.943220
N	0.822037	-1.696243	1.374179
C	-2.573610	0.953040	0.140438
C	-2.441936	-0.411028	0.453441
C	-3.775465	1.398368	-0.399800
C	-3.477495	-1.291804	0.176259
C	-4.815450	0.519933	-0.656928
C	-4.658677	-0.829480	-0.383516
C	-0.273659	1.847776	-0.136532
C	-0.438523	-1.778637	0.805444
C	1.153478	0.441137	-1.331315
C	1.364437	-0.613717	2.034546
C	2.266038	-0.548726	-3.164917
C	3.386471	0.520002	2.301651
C	2.270682	-2.030606	-2.832607
C	4.775894	0.353880	1.735469
H	-3.874048	2.447957	-0.648515
H	-3.355359	-2.337852	0.413394
H	-1.814969	2.760747	0.792461
H	-0.865851	-0.047180	1.693250
H	-5.737418	0.888355	-1.088684
H	-5.458975	-1.527381	-0.592633
H	1.471349	-2.348844	0.963804
H	3.194911	-0.082727	-2.825722
H	2.205864	-0.413328	-4.247546
H	3.412939	0.721386	3.376250
H	2.864286	1.341931	1.808135
H	2.388345	-2.194560	-1.763393
H	1.340016	-2.506009	-3.141570
H	3.097443	-2.526856	-3.346030
H	4.724112	0.178625	0.662196
H	5.344938	1.269026	1.902494
H	5.316888	-0.468664	2.206020

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.692924
S2	C18	1.659537
O3	C19	1.356278
O3	C21	1.409912
O4	C20	1.320962
O4	C22	1.435243
O5	C19	1.217635
O6	C20	1.206257
N7	C17	1.399366
N7	H27	1.006059
N7	C11	1.396980
N8	C12	1.400010
N8	C18	1.335695
N8	H28	1.020990
N9	C17	1.302317
N9	C19	1.340050
N10	C20	1.379183
N10	H31	1.007920
N10	C18	1.385374
C11	C13	1.390910
C11	C12	1.405699
C12	C14	1.387436
C13	C15	1.385399
C13	H25	1.083150
C14	H26	1.079521
C14	C16	1.386464
C15	H29	1.082669
C15	C16	1.385730
C16	H30	1.082253
C21	H32	1.093167
C21	C23	1.518690
C21	H33	1.092721
C22	C24	1.509521
C22	H34	1.093627
C22	H35	1.091697
C23	H36	1.088092
C23	H38	1.092429
C23	H37	1.089773
C24	H40	1.090505
C24	H39	1.088720
C24	H41	1.091179

Total SCF energy

	Value	Units
Total Energy	-1860.28029913	Eh
Nuclear Repulsion	2571.17076764	Eh
Electronic Energy	-4431.45106678	Eh
One Electron Energy	-7692.15780355	Eh
Two Electron Energy	3260.70673677	Eh
Potential Energy	-3714.98245305	Eh
Kinetic Energy	1854.70215392	Eh
Virial Ratio	2.00300757

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.27435	-13.46942	-0.19508
y	-3.78741	2.42884	-1.35858
z	-4.97551	5.55291	0.57740
μ [Debye]			3.78478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.28029913	Eh
Dispersion correction	-0.02599579	Eh
Final Single Point Energy	-1860.30629493	Eh
Nuclear Repulsion	2571.17076764	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License