thiophanate_CONF66_octanol

Title:	thiophanate_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396496
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_CONF66_octanol
S	3.452054	-2.170721	0.359793
S	-0.256273	-0.747130	2.406709
O	2.780451	2.493963	-0.080770
O	-2.834966	2.862829	0.670367
O	0.887525	1.453983	-0.703671
O	-2.941336	1.136703	-0.765557
N	1.141396	-1.230997	-0.632412
N	-1.510130	-0.986723	0.077383
N	2.792546	0.296923	-0.157504
N	-1.801285	1.000928	1.219059
C	0.377994	-2.401903	-0.550645
C	-0.965045	-2.267174	-0.176652
C	0.866676	-3.661330	-0.875539
C	-1.794071	-3.376133	-0.135265
C	0.033465	-4.768247	-0.812905
C	-1.296371	-4.632094	-0.445841
C	2.379612	-1.022854	-0.173919
C	-1.233095	-0.253033	1.159669
C	2.046853	1.434101	-0.347726
C	-2.567239	1.636260	0.272534
C	2.191220	3.798096	-0.244953
C	-3.700256	3.673310	-0.148607
C	2.197838	4.249871	-1.684555
C	-5.157635	3.369485	0.099038
H	1.892036	-3.776219	-1.190640
H	-2.830151	-3.249157	0.151615
H	0.618324	-0.389518	-0.866216
H	-2.174876	-0.614192	-0.595508
H	0.430086	-5.742041	-1.068668
H	-1.945496	-5.496295	-0.403037
H	3.746887	0.424253	0.153115
H	-1.559798	1.527504	2.048798
H	2.816442	4.447359	0.364919
H	1.186118	3.808345	0.177753
H	-3.436558	3.557387	-1.200050
H	-3.463760	4.694410	0.144174
H	3.204880	4.235114	-2.101375
H	1.549011	3.642557	-2.314415
H	1.835784	5.277488	-1.730360
H	-5.427710	2.358309	-0.203586
H	-5.420239	3.502584	1.148459
H	-5.765467	4.061631	-0.484861

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	1.659090
S2	C18	1.659344
O3	C19	1.316335
O3	C21	1.440456
O4	C20	1.316974
O4	C22	1.440946
O5	C19	1.212903
O6	C20	1.211255
N7	C11	1.400175
N7	H27	1.018015
N7	C17	1.336682
N8	C18	1.336560
N8	C12	1.414640
N8	H28	1.016587
N9	C19	1.373105
N9	C17	1.382966
N9	H31	1.011664
N10	C18	1.377964
N10	C20	1.373405
N10	H32	1.011961
C11	C13	1.389432
C11	C12	1.400634
C12	C14	1.385203
C13	C15	1.386877
C13	H25	1.078819
C14	C16	1.386218
C14	H26	1.082536
C15	H29	1.082126
C15	C16	1.386267
C16	H30	1.081683
C21	H34	1.090420
C21	H33	1.088296
C21	C23	1.508840
C22	H36	1.088254
C22	C24	1.509169
C22	H35	1.090187
C23	H37	1.089996
C23	H39	1.090494
C23	H38	1.089280
C24	H42	1.090625
C24	H40	1.089495
C24	H41	1.089936

Solvation input


CPCM Dielectric	-0.03800796Eh
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	-1860.86434270	Eh
Nuclear Repulsion	2478.80021542	Eh
Electronic Energy	-4339.66455812	Eh
One Electron Energy	-7482.91601132	Eh
Two Electron Energy	3143.25145320	Eh
Potential Energy	-3715.96657605	Eh
Kinetic Energy	1855.10223335	Eh
Virial Ratio	2.00310609
Dispersion correction	-0.022250384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.18033	11.12096	-2.05936
y	21.43377	-17.98956	3.44422
z	-8.70199	7.19855	-1.50344
μ [Debye]			10.89242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8643427	Eh
Final Single Point Energy	-1860.88659308
CPCM Dielectric	-0.03800796	Eh
Nuclear Repulsion	2478.80021542	Eh
Dispersion correction	-0.022250384	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License