thiophanate_CONF9_gas

Title:	thiophanate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396559
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_CONF9_gas
S	3.543788	-2.203256	-0.087953
S	0.173463	-0.625155	2.250995
O	2.726678	2.437754	-0.491479
O	-2.646402	2.887168	0.731268
O	0.828762	1.353622	-1.013467
O	-3.011245	1.069287	-0.543345
N	1.121411	-1.325795	-0.850338
N	-1.420846	-1.006800	0.157641
N	2.783481	0.238818	-0.562465
N	-1.564634	1.037188	1.233569
C	0.372428	-2.480257	-0.603247
C	-0.918111	-2.307864	-0.087941
C	0.825480	-3.762953	-0.881295
C	-1.733013	-3.405064	0.132973
C	0.005755	-4.854285	-0.642728
C	-1.273666	-4.683015	-0.139862
C	2.401608	-1.098715	-0.520176
C	-0.985146	-0.219292	1.152699
C	2.000982	1.351826	-0.709426
C	-2.463819	1.621465	0.380938
C	2.076710	3.708725	-0.601629
C	-3.592303	3.657108	-0.021406
C	1.249329	4.046306	0.619837
C	-5.015553	3.413395	0.428276
H	1.815577	-3.903224	-1.285027
H	-2.722946	-3.250023	0.541424
H	0.572780	-0.490493	-1.036964
H	-2.175005	-0.656253	-0.424318
H	0.373625	-5.847538	-0.861961
H	-1.909813	-5.537568	0.045615
H	3.750879	0.377490	-0.310362
H	-1.189634	1.597256	1.984122
H	1.471357	3.743525	-1.508907
H	2.897029	4.415537	-0.716313
H	-3.476042	3.455691	-1.086991
H	-3.301442	4.690396	0.161383
H	0.376211	3.403557	0.708322
H	1.839782	3.966445	1.532173
H	0.896335	5.074914	0.540741
H	-5.682282	4.090528	-0.106128
H	-5.338525	2.396045	0.214995
H	-5.133484	3.604072	1.494477

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	1.646634
S2	C18	1.647226
O3	C19	1.324151
O3	C21	1.431768
O4	C20	1.325923
O4	C22	1.433197
O5	C19	1.211009
O6	C20	1.207839
N7	C11	1.398146
N7	H27	1.016639
N7	C17	1.341446
N8	C18	1.341694
N8	H28	1.015044
N8	C12	1.416270
N9	C19	1.368462
N9	C17	1.391621
N9	H31	1.009279
N10	C18	1.386033
N10	C20	1.369997
N10	H32	1.008777
C11	C13	1.388480
C11	C12	1.400268
C12	C14	1.384455
C13	H25	1.078410
C13	C15	1.385593
C14	H26	1.082052
C14	C16	1.385134
C15	C16	1.385325
C15	H29	1.081639
C16	H30	1.081363
C21	H34	1.088880
C21	H33	1.091245
C21	C23	1.513440
C22	H36	1.088897
C22	H35	1.090668
C22	C24	1.512366
C23	H38	1.089665
C23	H39	1.090365
C23	H37	1.087792
C24	H42	1.089518
C24	H40	1.090240
C24	H41	1.088486

Total SCF energy

	Value	Units
Total Energy	-1860.83307600	Eh
Nuclear Repulsion	2507.50232455	Eh
Electronic Energy	-4368.33540055	Eh
One Electron Energy	-7539.78989293	Eh
Two Electron Energy	3171.45449238	Eh
Potential Energy	-3716.01613214	Eh
Kinetic Energy	1855.18305614	Eh
Virial Ratio	2.00304553
Dispersion correction	-0.023644120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.87064	14.26077	-1.60988
y	20.94718	-18.54657	2.40061
z	-1.55504	0.89200	-0.66304
μ [Debye]			7.53774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.833076	Eh
Final Single Point Energy	-1860.85672012
Nuclear Repulsion	2507.50232455	Eh
Dispersion correction	-0.023644120	Eh

Report data

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