thiophanate_CONF2_octanol

Title:	thiophanate_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396517
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_CONF2_octanol
S	-0.149651	-0.486516	-2.484044
S	0.151032	-0.483806	2.483055
O	3.334093	2.296576	-0.779874
O	-3.334716	2.296112	0.777990
O	3.354913	0.334325	0.314176
O	-3.354813	0.333079	-0.314702
N	1.360160	-1.286659	-0.442905
N	-1.359005	-1.286389	0.443022
N	1.805612	0.800583	-1.308920
N	-1.805048	0.801447	1.307334
C	0.655177	-2.488802	-0.241439
C	-0.653882	-2.488641	0.242662
C	1.308303	-3.693452	-0.454469
C	-1.306885	-3.693172	0.456777
C	0.656837	-4.895549	-0.221442
C	-0.655293	-4.895410	0.224830
C	1.051244	-0.355369	-1.340929
C	-1.050203	-0.354174	1.340133
C	2.885035	1.088356	-0.509872
C	-2.885036	1.087982	0.508607
C	4.480293	2.773072	-0.046839
C	-4.481470	2.771458	0.045074
C	4.115258	3.275570	1.328758
C	-4.117177	3.273375	-1.330931
H	2.328783	-3.683557	-0.815487
H	-2.327368	-3.683073	0.817785
H	2.132733	-1.093877	0.190165
H	-2.131920	-1.094518	-0.189902
H	1.174455	-5.829275	-0.396900
H	-1.172818	-5.829031	0.401123
H	1.534875	1.494919	-1.993040
H	-1.534406	1.496461	1.990802
H	4.867593	3.582897	-0.662407
H	5.242444	1.993945	-0.002185
H	-4.869080	3.581396	0.660300
H	-5.243146	1.991828	0.001119
H	3.753120	2.482383	1.981818
H	5.005791	3.703188	1.791193
H	3.359286	4.059639	1.278732
H	-3.361741	4.058002	-1.281585
H	-3.754650	2.480034	-1.983592
H	-5.008134	3.700072	-1.793398

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	1.663148
S2	C18	1.663142
O3	C19	1.316947
O3	C21	1.441584
O4	C22	1.441584
O4	C20	1.316950
O5	C19	1.211777
O6	C20	1.211778
N7	C17	1.330104
N7	H27	1.017257
N7	C11	1.408097
N8	C18	1.330110
N8	H28	1.017254
N8	C12	1.408102
N9	C19	1.373479
N9	C17	1.380696
N9	H31	1.011643
N10	C20	1.373478
N10	H32	1.011642
N10	C18	1.380698
C11	C13	1.386772
C11	C12	1.395704
C12	C14	1.386778
C13	H25	1.082502
C13	C15	1.386992
C14	H26	1.082504
C14	C16	1.386992
C15	H29	1.081923
C15	C16	1.385945
C16	H30	1.081924
C21	H34	1.090829
C21	H33	1.088458
C21	C23	1.509312
C22	H35	1.088460
C22	C24	1.509311
C22	H36	1.090828
C23	H38	1.090758
C23	H39	1.090303
C23	H37	1.089393
C24	H40	1.090302
C24	H41	1.089395
C24	H42	1.090757

Solvation input


CPCM Dielectric	-0.03706947Eh
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	-1860.86479200	Eh
Nuclear Repulsion	2476.21411018	Eh
Electronic Energy	-4337.07890218	Eh
One Electron Energy	-7478.31568452	Eh
Two Electron Energy	3141.23678234	Eh
Potential Energy	-3715.98175344	Eh
Kinetic Energy	1855.11696144	Eh
Virial Ratio	2.00309837
Dispersion correction	-0.021998814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00771	0.00664	-0.00107
y	14.97745	-13.13002	1.84743
z	-0.00124	0.00142	0.00018
μ [Debye]			4.69580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.864792	Eh
Final Single Point Energy	-1860.88679081
CPCM Dielectric	-0.03706947	Eh
Nuclear Repulsion	2476.21411018	Eh
Dispersion correction	-0.021998814	Eh

Report data

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