thiophanate_CONF64_gas

Title:	thiophanate_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396566
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_CONF64_gas
S	0.192200	-0.786234	-2.417142
S	-3.475528	-2.077428	-0.223115
O	3.157856	2.640387	-0.956900
O	-2.635017	2.568965	0.116694
O	3.271599	0.917692	0.484163
O	-0.748636	1.479689	0.674907
N	1.565472	-1.067927	-0.156072
N	-1.075996	-1.205262	0.617293
N	1.938783	0.857247	-1.378979
N	-2.692961	0.370309	0.171556
C	0.983026	-2.320789	0.148547
C	-0.356823	-2.401771	0.546260
C	1.773169	-3.457776	0.120637
C	-0.882154	-3.637258	0.903694
C	1.243060	-4.687091	0.474647
C	-0.084549	-4.769235	0.861818
C	1.271997	-0.351409	-1.252566
C	-2.332033	-0.973677	0.211027
C	2.832214	1.434314	-0.516421
C	-1.914616	1.481032	0.348602
C	4.057161	3.419087	-0.158995
C	-2.007989	3.840329	0.315206
C	3.353289	4.096454	0.996459
C	-1.990000	4.247932	1.772114
H	2.803770	-3.372389	-0.198132
H	-1.911154	-3.708785	1.217961
H	2.302627	-0.716677	0.447339
H	-0.512069	-0.372868	0.768211
H	1.862140	-5.573090	0.443132
H	-0.509165	-5.723050	1.144478
H	1.661533	1.379997	-2.196060
H	-3.648670	0.509174	-0.121736
H	4.461632	4.155676	-0.851598
H	4.881787	2.797797	0.193217
H	-2.611875	4.530988	-0.271377
H	-1.000688	3.831887	-0.103609
H	2.527145	4.716714	0.649527
H	2.970849	3.374828	1.716029
H	4.058867	4.743921	1.517850
H	-1.598838	5.262080	1.858204
H	-2.993243	4.242968	2.197387
H	-1.353531	3.595354	2.367234

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	1.646594
S2	C18	1.647521
O3	C21	1.432402
O3	C19	1.324642
O4	C22	1.431411
O4	C20	1.325276
O5	C19	1.208770
O6	C20	1.210779
N7	C11	1.414814
N7	C17	1.342321
N7	H27	1.015322
N8	H28	1.016695
N8	C18	1.340266
N8	C12	1.397816
N9	H31	1.008839
N9	C17	1.386158
N9	C19	1.369391
N10	H32	1.009298
N10	C18	1.392166
N10	C20	1.367798
C11	C13	1.384863
C11	C12	1.399975
C12	C14	1.389302
C13	H25	1.082147
C13	C15	1.384758
C14	H26	1.078295
C14	C16	1.385388
C15	H29	1.081317
C15	C16	1.385350
C16	H30	1.081646
C21	H34	1.090900
C21	H33	1.088972
C21	C23	1.513055
C22	H36	1.090932
C22	H35	1.088930
C22	C24	1.512959
C23	H39	1.090368
C23	H37	1.089770
C23	H38	1.088478
C24	H40	1.090374
C24	H41	1.089669
C24	H42	1.088632

Total SCF energy

	Value	Units
Total Energy	-1860.83396855	Eh
Nuclear Repulsion	2484.73507262	Eh
Electronic Energy	-4345.56904118	Eh
One Electron Energy	-7494.28112559	Eh
Two Electron Energy	3148.71208442	Eh
Potential Energy	-3716.01520583	Eh
Kinetic Energy	1855.18123728	Eh
Virial Ratio	2.00304700
Dispersion correction	-0.022266456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79132	-8.35095	1.44037
y	22.85219	-20.38304	2.46915
z	11.18520	-10.20762	0.97758
μ [Debye]			7.67902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83396855	Eh
Final Single Point Energy	-1860.85623501
Nuclear Repulsion	2484.73507262	Eh
Dispersion correction	-0.022266456	Eh

Report data

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