thiophanate_CONF185_gas

Title:	thiophanate_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396584
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_CONF185_gas
S	0.176380	-0.597581	-2.288317
S	-3.556502	-2.140415	-0.088938
O	3.147414	2.672959	-0.508293
O	-2.696200	2.473433	0.459220
O	3.258292	0.825471	0.763666
O	-0.784362	1.370419	0.875945
N	1.530703	-1.084508	-0.051454
N	-1.113542	-1.318309	0.685660
N	1.916032	0.942797	-1.092245
N	-2.751777	0.275265	0.422880
C	0.955801	-2.365936	0.122793
C	-0.386087	-2.497087	0.503458
C	1.755028	-3.487459	-0.019236
C	-0.900757	-3.768077	0.729181
C	1.234291	-4.751679	0.200314
C	-0.093617	-4.883040	0.571158
C	1.247283	-0.270489	-1.080472
C	-2.388720	-1.066658	0.358968
C	2.817142	1.432051	-0.183584
C	-1.963890	1.379171	0.606255
C	4.111411	3.331833	0.322369
C	-2.035111	3.733982	0.605453
C	4.304712	4.725864	-0.222815
C	-3.067278	4.814392	0.390464
H	2.786188	-3.360506	-0.322047
H	-1.929327	-3.882212	1.030880
H	2.263147	-0.792154	0.588122
H	-0.548163	-0.493995	0.871763
H	1.860641	-5.624490	0.077417
H	-0.512181	-5.864152	0.750450
H	1.640330	1.541179	-1.856058
H	-3.720778	0.427886	0.185548
H	5.048816	2.771907	0.313027
H	3.753255	3.358166	1.353269
H	-1.227193	3.811992	-0.125043
H	-1.589886	3.805590	1.599982
H	4.680607	4.709395	-1.245211
H	3.375996	5.295210	-0.205842
H	5.031874	5.255928	0.391502
H	-2.594845	5.791378	0.487483
H	-3.508713	4.753798	-0.603600
H	-3.867828	4.755665	1.126977

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	1.647031
S2	C18	1.648420
O3	C19	1.324526
O3	C21	1.432971
O4	C22	1.430876
O4	C20	1.324880
O5	C19	1.208236
O6	C20	1.209998
N7	C17	1.342323
N7	H27	1.015383
N7	C11	1.415250
N8	H28	1.016750
N8	C18	1.340200
N8	C12	1.397106
N9	C19	1.370049
N9	C17	1.385434
N9	H31	1.008704
N10	H32	1.009249
N10	C18	1.391637
N10	C20	1.368576
C11	C13	1.384467
C11	C12	1.400989
C12	C14	1.389695
C13	H25	1.082175
C13	C15	1.384782
C14	H26	1.077964
C14	C16	1.385492
C15	H29	1.081303
C15	C16	1.384962
C16	H30	1.081629
C21	H34	1.091661
C21	H33	1.091940
C21	C23	1.509276
C22	H36	1.091989
C22	H35	1.091990
C22	C24	1.509594
C23	H38	1.089475
C23	H37	1.089432
C23	H39	1.089549
C24	H41	1.089357
C24	H40	1.089545
C24	H42	1.089395

Total SCF energy

	Value	Units
Total Energy	-1860.83479624	Eh
Nuclear Repulsion	2454.92943810	Eh
Electronic Energy	-4315.76423434	Eh
One Electron Energy	-7434.66938987	Eh
Two Electron Energy	3118.90515552	Eh
Potential Energy	-3716.01191826	Eh
Kinetic Energy	1855.17712202	Eh
Virial Ratio	2.00304967
Dispersion correction	-0.021233978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.91387	-8.44977	1.46410
y	25.02624	-22.53705	2.48919
z	4.78185	-3.91197	0.86988
μ [Debye]			7.66609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83479624	Eh
Final Single Point Energy	-1860.85603022
Nuclear Repulsion	2454.9294381	Eh
Dispersion correction	-0.021233978	Eh

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