thiophanate_CONF23_gas

Title:	thiophanate_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396574
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_CONF23_gas
S	-0.309964	-0.438681	-2.430833
S	0.313283	-0.436110	2.428443
O	3.151790	2.382593	-0.763466
O	-3.147687	2.384045	0.757581
O	3.318361	0.366668	0.217041
O	-3.314868	0.366916	-0.220373
N	1.337432	-1.294555	-0.516590
N	-1.334386	-1.293942	0.515288
N	1.695435	0.828797	-1.334223
N	-1.691965	0.830429	1.330466
C	0.639714	-2.494771	-0.281668
C	-0.636762	-2.494446	0.281536
C	1.273604	-3.699380	-0.540050
C	-1.270750	-3.698769	0.541057
C	0.640217	-4.901107	-0.265995
C	-0.637454	-4.900798	0.268127
C	0.952303	-0.341569	-1.366462
C	-0.949061	-0.340042	1.364061
C	2.779396	1.129188	-0.547788
C	-2.775682	1.130255	0.543493
C	4.248498	2.883075	0.013071
C	-4.244081	2.883941	-0.019764
C	3.828965	3.268452	1.414552
C	-3.824130	3.267428	-1.421624
H	2.264880	-3.686060	-0.973203
H	-2.262025	-3.684985	0.974196
H	2.111986	-1.080614	0.107650
H	-2.108986	-1.080582	-0.109104
H	1.142775	-5.834908	-0.478495
H	-1.140095	-5.834363	0.481500
H	1.363170	1.531927	-1.976777
H	-1.359545	1.534237	1.972199
H	4.593330	3.753962	-0.542276
H	5.057711	2.151505	0.032092
H	-4.588722	3.755632	0.534437
H	-5.053538	2.152622	-0.038044
H	4.676539	3.721240	1.930229
H	3.020895	3.999507	1.399235
H	3.509722	2.404961	1.994992
H	-4.671452	3.719806	-1.938061
H	-3.015850	3.998263	-1.407061
H	-3.505029	2.403108	-2.000908

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	1.653975
S2	C18	1.653980
O3	C19	1.325224
O3	C21	1.433967
O4	C22	1.433960
O4	C20	1.325221
O5	C19	1.207014
O6	C20	1.207021
N7	C17	1.333713
N7	H27	1.017536
N7	C11	1.408019
N8	C18	1.333723
N8	H28	1.017543
N8	C12	1.408023
N9	C19	1.372474
N9	C17	1.386738
N9	H31	1.008795
N10	C20	1.372467
N10	H32	1.008796
N10	C18	1.386736
C11	C13	1.385518
C11	C12	1.395202
C12	C14	1.385527
C13	H25	1.081863
C13	C15	1.385797
C14	H26	1.081862
C14	C16	1.385795
C15	H29	1.081529
C15	C16	1.384821
C16	H30	1.081536
C21	H34	1.091046
C21	H33	1.088928
C21	C23	1.512836
C22	H35	1.088927
C22	C24	1.512823
C22	H36	1.091046
C23	H37	1.090560
C23	H38	1.089795
C23	H39	1.088321
C24	H41	1.089793
C24	H42	1.088322
C24	H40	1.090554

Total SCF energy

	Value	Units
Total Energy	-1860.83416362	Eh
Nuclear Repulsion	2498.39700444	Eh
Electronic Energy	-4359.23116806	Eh
One Electron Energy	-7522.01310160	Eh
Two Electron Energy	3162.78193353	Eh
Potential Energy	-3716.03623384	Eh
Kinetic Energy	1855.20207021	Eh
Virial Ratio	2.00303584
Dispersion correction	-0.022555788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00381	-0.00353	0.00028
y	14.93807	-13.60531	1.33276
z	-0.01043	0.00949	-0.00094
μ [Debye]			3.38762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83416362	Eh
Final Single Point Energy	-1860.85671941
Nuclear Repulsion	2498.39700444	Eh
Dispersion correction	-0.022555788	Eh

Report data

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