thiophanate_CONF150_octanol

Title:	thiophanate_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467395
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
thiophanate_CONF150_octanol
S	0.836763	3.024285	-0.423947
S	-1.053319	-2.973389	-0.422013
O	1.712186	-0.032379	-1.246582
O	2.726373	-1.271496	1.889351
O	0.708278	0.084032	-3.246636
O	0.976139	0.074289	2.292864
N	-1.452279	1.925479	0.257454
N	-1.237609	-0.722996	1.021670
N	-0.376930	0.794203	-1.386238
N	0.748608	-1.879261	1.118875
C	-2.573818	1.085351	0.193297
C	-2.472844	-0.271317	0.533999
C	-3.816851	1.602199	-0.156812
C	-3.595997	-1.086227	0.478936
C	-4.937828	0.788447	-0.200465
C	-4.822920	-0.560565	0.103026
C	-0.344500	1.802612	-0.561999
C	-0.537671	-1.781115	0.616283
C	0.686882	0.313010	-2.048835
C	1.456429	-0.927042	1.806911
C	2.869802	-0.614713	-1.838763
C	3.635671	-0.336403	2.503578
C	3.797536	0.417147	-2.442136
C	4.050180	0.759554	1.550353
H	-3.894524	2.651890	-0.412944
H	-3.514805	-2.127882	0.752969
H	-1.595120	2.846166	0.642737
H	-0.723601	-0.040900	1.577780
H	-5.895548	1.206877	-0.481701
H	-5.691509	-1.205069	0.068505
H	1.266781	-2.671722	0.763466
H	2.590160	-1.367657	-2.578520
H	3.369646	-1.136131	-1.021861
H	4.491911	-0.945451	2.787966
H	3.195931	0.068373	3.415541
H	4.714139	-0.071648	-2.775661
H	3.353996	0.914454	-3.304314
H	4.073003	1.179858	-1.712702
H	4.764867	1.409826	2.057189
H	4.545069	0.353423	0.667627
H	3.211553	1.378069	1.229694

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.704971
S2	C18	1.662970
O3	C21	1.424734
O3	C19	1.346904
O4	C22	1.441699
O4	C20	1.318409
O5	C19	1.219679
O6	C20	1.212226
N7	H27	1.008222
N7	C11	1.402776
N7	C17	1.383392
N8	C12	1.402727
N8	H28	1.019175
N8	C18	1.331866
N9	C19	1.342489
N9	C17	1.302809
N10	H31	1.011342
N10	C20	1.371541
N10	C18	1.384466
C11	C13	1.390985
C11	C12	1.402434
C12	C14	1.388734
C13	C15	1.385889
C13	H25	1.083276
C14	C16	1.386712
C14	H26	1.080153
C15	H29	1.082315
C15	C16	1.387496
C16	H30	1.082139
C21	H33	1.090436
C21	H32	1.091955
C21	C23	1.513104
C22	H35	1.090363
C22	H34	1.088560
C22	C24	1.510489
C23	H38	1.090726
C23	H37	1.089676
C23	H36	1.091018
C24	H40	1.090442
C24	H39	1.091107
C24	H41	1.090265

Solvation input


CPCM Dielectric	-0.11115664Eh
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	-1860.37336170	Eh
Nuclear Repulsion	2565.43018264	Eh
Electronic Energy	-4425.80354434	Eh
One Electron Energy	-7682.27340690	Eh
Two Electron Energy	3256.46986256	Eh
Potential Energy	-3715.02818491	Eh
Kinetic Energy	1854.65482321	Eh
Virial Ratio	2.00308334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.32024	-16.62810	0.69214
y	2.19955	-4.00817	-1.80862
z	2.02055	1.91005	3.93060
μ [Debye]			11.13753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.3733617	Eh
Dispersion correction	-0.02664959	Eh
Final Single Point Energy	-1860.40001129	Eh
CPCM Dielectric	-0.11115664	Eh
Nuclear Repulsion	2565.43018264	Eh

Report data

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