thiophanate_CONF136_gas

Title:	thiophanate_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396600
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_CONF136_gas
S	3.416746	-2.095454	-0.940125
S	-0.640415	-0.413487	-2.336500
O	2.724943	2.467938	0.087322
O	-3.283052	2.698561	0.120147
O	0.897191	1.333939	0.730226
O	-3.088963	0.802892	1.313751
N	1.165765	-1.328024	0.318411
N	-1.560380	-1.041984	0.078821
N	2.751951	0.277838	-0.116781
N	-2.133461	1.036459	-0.755760
C	0.404203	-2.491989	0.193302
C	-0.981062	-2.333782	0.063797
C	0.935665	-3.774913	0.247573
C	-1.806958	-3.442926	-0.005895
C	0.099086	-4.876372	0.166844
C	-1.271368	-4.719199	0.041886
C	2.364512	-1.055918	-0.213843
C	-1.470041	-0.167295	-0.935830
C	2.016807	1.364573	0.272037
C	-2.857024	1.461217	0.326810
C	2.114841	3.709853	0.453126
C	-4.075866	3.308225	1.146633
C	3.110163	4.807344	0.165768
C	-3.233012	3.865992	2.271863
H	1.999724	-3.909090	0.357343
H	-2.873465	-3.295661	-0.115009
H	0.652774	-0.516876	0.654285
H	-2.153428	-0.786532	0.862503
H	0.530403	-5.867314	0.211156
H	-1.920458	-5.581623	-0.021969
H	3.668425	0.446783	-0.504027
H	-2.015525	1.674191	-1.528422
H	1.843590	3.691288	1.510706
H	1.196983	3.851522	-0.120986
H	-4.811092	2.596233	1.523963
H	-4.611114	4.105558	0.632954
H	3.374841	4.841926	-0.890240
H	2.674376	5.769615	0.432730
H	4.023604	4.682017	0.745970
H	-2.498584	4.581077	1.902137
H	-3.879127	4.389208	2.977326
H	-2.713663	3.080354	2.817187

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	1.647822
S2	C18	1.646440
O3	C19	1.324005
O3	C21	1.431220
O4	C20	1.324851
O4	C22	1.433150
O5	C19	1.210130
O6	C20	1.208818
N7	H27	1.016825
N7	C17	1.339526
N7	C11	1.396583
N8	C12	1.415831
N8	H28	1.015440
N8	C18	1.342668
N9	H31	1.009171
N9	C17	1.392277
N9	C19	1.368433
N10	H32	1.008770
N10	C20	1.369643
N10	C18	1.386209
C11	C13	1.389709
C11	C12	1.400271
C12	C14	1.384616
C13	C15	1.385494
C13	H25	1.078088
C14	C16	1.384923
C14	H26	1.082141
C15	H29	1.081649
C15	C16	1.385086
C16	H30	1.081282
C21	H33	1.091969
C21	C23	1.509214
C21	H34	1.091851
C22	H35	1.090811
C22	H36	1.089081
C22	C24	1.512498
C23	H37	1.089221
C23	H38	1.089562
C23	H39	1.089365
C24	H42	1.088269
C24	H41	1.090366
C24	H40	1.089692

Total SCF energy

	Value	Units
Total Energy	-1860.83453548	Eh
Nuclear Repulsion	2466.86861045	Eh
Electronic Energy	-4327.70314593	Eh
One Electron Energy	-7458.57226102	Eh
Two Electron Energy	3130.86911508	Eh
Potential Energy	-3716.01795954	Eh
Kinetic Energy	1855.18342405	Eh
Virial Ratio	2.00304612
Dispersion correction	-0.021646085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46990	5.25560	-1.21430
y	22.76147	-20.40715	2.35432
z	11.49406	-10.10074	1.39332
μ [Debye]			7.60788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83453548	Eh
Final Single Point Energy	-1860.85618157
Nuclear Repulsion	2466.86861045	Eh
Dispersion correction	-0.021646085	Eh

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