thiophanate_CONF23_octanol

Title:	thiophanate_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396511
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_octanol
S	-0.204665	-0.511873	-2.519072
S	0.206101	-0.510327	2.518037
O	3.193722	2.359474	-0.777870
O	-3.190295	2.360473	0.772149
O	3.286931	0.377739	0.276912
O	-3.284431	0.377286	-0.279864
N	1.338603	-1.287332	-0.495325
N	-1.336889	-1.287559	0.494749
N	1.749508	0.803286	-1.368676
N	-1.747505	0.804064	1.365835
C	0.641341	-2.492365	-0.278160
C	-0.639201	-2.492473	0.278283
C	1.277159	-3.695671	-0.539722
C	-1.274512	-3.695914	0.540489
C	0.640112	-4.898085	-0.268121
C	-0.636965	-4.898204	0.269492
C	1.009188	-0.362042	-1.391672
C	-1.007446	-0.361417	1.390221
C	2.797565	1.125261	-0.541409
C	-2.794935	1.125627	0.537634
C	4.287015	2.879151	0.004628
C	-4.282355	2.880038	-0.012090
C	3.852697	3.304256	1.387153
C	-3.846300	3.302621	-1.394839
H	2.271867	-3.684961	-0.966375
H	-2.269221	-3.685411	0.967143
H	2.111894	-1.082653	0.133566
H	-2.109927	-1.083217	-0.134574
H	1.141042	-5.832638	-0.482936
H	-1.137510	-5.832860	0.484759
H	1.463369	1.494856	-2.049380
H	-1.461372	1.496270	2.045889
H	4.637871	3.734792	-0.569545
H	5.096636	2.148723	0.042831
H	-4.632916	3.736883	0.560465
H	-5.092661	2.150356	-0.049956
H	4.694574	3.787630	1.884753
H	3.035802	4.025160	1.343880
H	3.543692	2.462508	2.005609
H	-4.687169	3.786173	-1.893959
H	-3.028648	4.022680	-1.351881
H	-3.537654	2.459601	-2.011742

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	1.663406
S2	C18	1.663382
O3	C19	1.317625
O3	C21	1.441408
O4	C22	1.441379
O4	C20	1.317631
O5	C19	1.211576
O6	C20	1.211579
N7	C17	1.329704
N7	H27	1.017534
N7	C11	1.409056
N8	C18	1.329715
N8	C12	1.409058
N8	H28	1.017542
N9	C19	1.373485
N9	C17	1.380794
N9	H31	1.011683
N10	C20	1.373473
N10	H32	1.011679
N10	C18	1.380807
C11	C13	1.385866
C11	C12	1.396215
C12	C14	1.385872
C13	H25	1.082401
C13	C15	1.387586
C14	H26	1.082400
C14	C16	1.387590
C15	H29	1.081881
C15	C16	1.385624
C16	H30	1.081881
C21	H34	1.091087
C21	H33	1.088529
C21	C23	1.510206
C22	H35	1.088529
C22	C24	1.510204
C22	H36	1.091085
C23	H37	1.090877
C23	H38	1.090364
C23	H39	1.089271
C24	H41	1.090360
C24	H42	1.089272
C24	H40	1.090873

Solvation input


CPCM Dielectric	-0.03717327Eh
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	-1860.86492111	Eh
Nuclear Repulsion	2485.50987769	Eh
Electronic Energy	-4346.37479880	Eh
One Electron Energy	-7496.83824488	Eh
Two Electron Energy	3150.46344608	Eh
Potential Energy	-3715.97402776	Eh
Kinetic Energy	1855.10910665	Eh
Virial Ratio	2.00310268
Dispersion correction	-0.022283380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01384	-0.01193	0.00191
y	15.34369	-13.41002	1.93367
z	-0.01713	0.01450	-0.00263
μ [Debye]			4.91501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86492111	Eh
Final Single Point Energy	-1860.88720449
CPCM Dielectric	-0.03717327	Eh
Nuclear Repulsion	2485.50987769	Eh
Dispersion correction	-0.022283380	Eh

Report data

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