thiophanate_CONF161_octanol

Title:	thiophanate_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396535
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_CONF161_octanol
S	0.459073	-0.970901	-2.569599
S	-3.573066	-1.944659	-0.058700
O	2.706539	2.712883	-0.568773
O	-2.362897	2.616543	0.318493
O	2.733385	0.985592	0.863747
O	-0.530628	1.365961	0.669880
N	1.533791	-1.210362	-0.158437
N	-1.073468	-1.262399	0.656140
N	1.899497	0.786192	-1.264947
N	-2.607601	0.430582	0.408430
C	0.903128	-2.459334	0.060062
C	-0.428579	-2.494756	0.496389
C	1.623620	-3.630471	-0.093809
C	-1.010085	-3.722422	0.789966
C	1.030344	-4.854021	0.177957
C	-0.281754	-4.891372	0.622547
C	1.335038	-0.469495	-1.252365
C	-2.332924	-0.925599	0.360554
C	2.473784	1.465625	-0.217320
C	-1.724145	1.479001	0.482192
C	3.322493	3.577501	0.405912
C	-1.595511	3.837582	0.320553
C	3.536313	4.917802	-0.246660
C	-1.271753	4.314971	1.714976
H	2.649510	-3.576590	-0.434556
H	-2.022863	-3.767610	1.158113
H	2.118278	-0.831501	0.581649
H	-0.451795	-0.475711	0.833754
H	1.592675	-5.768974	0.048316
H	-0.749215	-5.839361	0.854548
H	1.731244	1.306897	-2.115958
H	-3.576451	0.658737	0.226082
H	4.270619	3.144942	0.730201
H	2.668515	3.664122	1.275692
H	-2.239005	4.551198	-0.190650
H	-0.694514	3.709599	-0.281090
H	4.000840	5.590174	0.474725
H	4.199618	4.846296	-1.108973
H	2.595814	5.368984	-0.563743
H	-0.785290	5.288857	1.644229
H	-2.174377	4.439679	2.313615
H	-0.592474	3.643931	2.239539

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	1.659466
S2	C18	1.658978
O3	C19	1.316566
O3	C21	1.441171
O4	C20	1.314840
O4	C22	1.442159
O5	C19	1.211004
O6	C20	1.213461
N7	C17	1.336063
N7	H27	1.016311
N7	C11	1.416125
N8	H28	1.018284
N8	C18	1.336800
N8	C12	1.400038
N9	H31	1.011762
N9	C17	1.376780
N9	C19	1.374393
N10	H32	1.011917
N10	C18	1.384546
N10	C20	1.372996
C11	C13	1.383599
C11	C12	1.401813
C12	C14	1.389784
C13	H25	1.082341
C13	C15	1.386690
C14	H26	1.078561
C14	C16	1.387422
C15	H29	1.081740
C15	C16	1.385878
C16	H30	1.082140
C21	H34	1.091654
C21	H33	1.091427
C21	C23	1.505980
C22	H36	1.090940
C22	H35	1.088421
C22	C24	1.509018
C23	H38	1.090262
C23	H39	1.090250
C23	H37	1.090076
C24	H40	1.090919
C24	H41	1.090253
C24	H42	1.089441

Solvation input


CPCM Dielectric	-0.03856359Eh
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	-1860.86475768	Eh
Nuclear Repulsion	2496.09072385	Eh
Electronic Energy	-4356.95548153	Eh
One Electron Energy	-7517.18207510	Eh
Two Electron Energy	3160.22659357	Eh
Potential Energy	-3715.96124811	Eh
Kinetic Energy	1855.09649043	Eh
Virial Ratio	2.00310942
Dispersion correction	-0.023142547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.11177	-9.11040	2.00137
y	24.91994	-21.43218	3.48776
z	8.10316	-6.55040	1.55275
μ [Debye]			10.95659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86475768	Eh
Final Single Point Energy	-1860.88790023
CPCM Dielectric	-0.03856359	Eh
Nuclear Repulsion	2496.09072385	Eh
Dispersion correction	-0.023142547	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License