thiophanate_CONF175_octanol

Title:	thiophanate_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396529
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_CONF175_octanol
S	1.871206	-1.564853	-2.968321
S	-2.141194	-1.516502	2.885576
O	2.440195	2.752889	-1.073791
O	-2.651719	2.658940	0.678581
O	1.611984	1.383963	0.505670
O	-1.430543	1.303469	-0.629781
N	1.337712	-1.147228	-0.388870
N	-1.260939	-1.195522	0.380818
N	2.193679	0.628682	-1.582468
N	-2.350073	0.585872	1.348524
C	0.733469	-2.403818	-0.177712
C	-0.585867	-2.426261	0.280022
C	1.428433	-3.591178	-0.360529
C	-1.200461	-3.641754	0.555770
C	0.811073	-4.798842	-0.083996
C	-0.499623	-4.822031	0.376353
C	1.782972	-0.688350	-1.561996
C	-1.885274	-0.710131	1.457962
C	2.044970	1.586571	-0.607978
C	-2.084750	1.512788	0.369168
C	2.335695	3.905898	-0.217372
C	-2.447701	3.778300	-0.205644
C	3.489453	4.010819	0.750258
C	-3.326286	4.902556	0.277926
H	2.452266	-3.563135	-0.705946
H	-2.225977	-3.661841	0.894557
H	1.293114	-0.481627	0.379442
H	-1.123429	-0.545162	-0.390007
H	1.355242	-5.723557	-0.223123
H	-0.983002	-5.766307	0.589874
H	2.545261	0.937789	-2.479573
H	-2.868478	0.907570	2.155622
H	1.374995	3.898884	0.299738
H	2.335732	4.747112	-0.908161
H	-2.703565	3.494614	-1.227715
H	-1.393545	4.062770	-0.181664
H	3.398429	4.948690	1.299758
H	3.497731	3.200958	1.478775
H	4.447139	4.023689	0.229409
H	-3.166377	5.773870	-0.356976
H	-4.382922	4.639456	0.222420
H	-3.090603	5.190478	1.302773

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	1.659456
S2	C18	1.659461
O3	C21	1.440071
O3	C19	1.316618
O4	C20	1.315619
O4	C22	1.440987
O5	C19	1.211915
O6	C20	1.212312
N7	C11	1.410218
N7	H27	1.017505
N7	C17	1.336058
N8	H28	1.017865
N8	C12	1.407338
N8	C18	1.336278
N9	H31	1.011906
N9	C17	1.379736
N9	C19	1.374517
N10	H32	1.011751
N10	C18	1.381173
N10	C20	1.374303
C11	C13	1.387884
C11	C12	1.396664
C12	C14	1.389671
C13	C15	1.384217
C13	H25	1.080895
C14	C16	1.384348
C14	H26	1.080214
C15	H29	1.081931
C15	C16	1.389382
C16	H30	1.082083
C21	H34	1.088499
C21	C23	1.509461
C21	H33	1.091053
C22	H36	1.092128
C22	H35	1.091134
C22	C24	1.506553
C23	H39	1.090235
C23	H38	1.089349
C23	H37	1.090797
C24	H41	1.090313
C24	H42	1.090301
C24	H40	1.089890

Solvation input


CPCM Dielectric	-0.03732637Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.86519587	Eh
Nuclear Repulsion	2452.63322584	Eh
Electronic Energy	-4313.49842171	Eh
One Electron Energy	-7429.72038970	Eh
Two Electron Energy	3116.22196799	Eh
Potential Energy	-3715.95384292	Eh
Kinetic Energy	1855.08864705	Eh
Virial Ratio	2.00311389
Dispersion correction	-0.021664973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82795	-0.78305	0.04489
y	24.64611	-21.03657	3.60955
z	2.30386	-2.34102	-0.03716
μ [Debye]			9.17593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86519587	Eh
Final Single Point Energy	-1860.88686084
CPCM Dielectric	-0.03732637	Eh
Nuclear Repulsion	2452.63322584	Eh
Dispersion correction	-0.021664973	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License