thiophanate_CONF83_octanol

Title:	thiophanate_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396490
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_CONF83_octanol
S	3.517306	-2.004661	0.014785
S	-0.328027	-1.006267	2.584799
O	2.431724	2.601051	-0.266751
O	-2.347991	2.876246	0.762932
O	0.572703	1.402767	-0.648930
O	-2.605409	1.187615	-0.697668
N	1.042441	-1.231699	-0.687137
N	-1.528186	-1.118489	0.221947
N	2.624370	0.410198	-0.405198
N	-1.728526	0.862772	1.397276
C	0.361174	-2.446818	-0.545561
C	-0.955504	-2.380299	-0.069839
C	0.892638	-3.681249	-0.897077
C	-1.715047	-3.530024	0.055240
C	0.127538	-4.829969	-0.753805
C	-1.172913	-4.762123	-0.278828
C	2.309922	-0.938406	-0.380624
C	-1.237414	-0.421580	1.324937
C	1.768975	1.482464	-0.459275
C	-2.263365	1.618520	0.380473
C	1.687911	3.837397	-0.251548
C	-2.902432	3.834347	-0.159539
C	1.360106	4.334566	-1.638504
C	-4.411772	3.807977	-0.175452
H	1.894821	-3.746159	-1.291333
H	-2.729633	-3.454199	0.424499
H	0.445005	-0.423914	-0.853633
H	-2.124389	-0.686973	-0.478569
H	0.555215	-5.784719	-1.030348
H	-1.765633	-5.660638	-0.171735
H	3.598911	0.608379	-0.218591
H	-1.484041	1.348901	2.250625
H	2.350423	4.533532	0.259053
H	0.790574	3.721426	0.358447
H	-2.484088	3.676472	-1.154697
H	-2.538423	4.792603	0.206444
H	0.662067	3.683633	-2.163451
H	0.894639	5.317640	-1.553146
H	2.259220	4.446708	-2.244877
H	-4.823318	3.970601	0.821167
H	-4.769415	4.614766	-0.816612
H	-4.808813	2.873207	-0.569760

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	1.658621
S2	C18	1.660149
O3	C19	1.314359
O3	C21	1.442928
O4	C20	1.317312
O4	C22	1.440942
O5	C19	1.213832
O6	C20	1.210397
N7	C11	1.400244
N7	H27	1.018414
N7	C17	1.336592
N8	C18	1.336719
N8	C12	1.416075
N8	H28	1.016064
N9	C17	1.384996
N9	H31	1.011844
N9	C19	1.372727
N10	C18	1.376947
N10	C20	1.375171
N10	H32	1.012076
C11	C13	1.389186
C11	C12	1.401562
C12	C14	1.383625
C13	C15	1.387610
C13	H25	1.078898
C14	C16	1.386931
C14	H26	1.082352
C15	H29	1.082096
C15	C16	1.386138
C16	H30	1.081719
C21	H33	1.088228
C21	H34	1.091218
C21	C23	1.509397
C22	H36	1.088440
C22	C24	1.509654
C22	H35	1.090998
C23	H39	1.090261
C23	H38	1.091045
C23	H37	1.089285
C24	H41	1.090827
C24	H42	1.089456
C24	H40	1.090443

Solvation input


CPCM Dielectric	-0.03836296Eh
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	-1860.86347505	Eh
Nuclear Repulsion	2511.51394880	Eh
Electronic Energy	-4372.37742385	Eh
One Electron Energy	-7548.08582933	Eh
Two Electron Energy	3175.70840548	Eh
Potential Energy	-3715.96031923	Eh
Kinetic Energy	1855.09684418	Eh
Virial Ratio	2.00310853
Dispersion correction	-0.023887857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.81200	10.89443	-1.91758
y	22.89945	-19.32207	3.57738
z	-8.83405	7.34712	-1.48693
μ [Debye]			10.98743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86347505	Eh
Final Single Point Energy	-1860.88736291
CPCM Dielectric	-0.03836296	Eh
Nuclear Repulsion	2511.5139488	Eh
Dispersion correction	-0.023887857	Eh

Report data

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