thiophanate_CONF100_octanol

Title:	thiophanate_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396553
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_CONF100_octanol
S	3.525846	-2.037440	-0.000399
S	0.032247	-0.720524	2.409693
O	2.448259	2.519792	-0.699707
O	-2.749781	2.721222	0.642685
O	0.600238	1.296832	-1.072109
O	-2.966427	0.885834	-0.629942
N	1.064409	-1.339791	-0.809323
N	-1.460011	-1.168407	0.262513
N	2.635401	0.329370	-0.636638
N	-1.668942	0.905703	1.261963
C	0.399243	-2.538090	-0.518215
C	-0.880380	-2.440719	0.042519
C	0.921407	-3.792895	-0.803595
C	-1.614764	-3.583042	0.313364
C	0.184193	-4.932270	-0.514955
C	-1.081091	-4.833977	0.043011
C	2.325442	-1.012106	-0.508350
C	-1.084380	-0.341479	1.242038
C	1.783337	1.390723	-0.819494
C	-2.509870	1.465177	0.330620
C	1.718558	3.758750	-0.796432
C	-3.646717	3.463753	-0.207259
C	0.985324	4.087979	0.482113
C	-3.735350	4.863352	0.341483
H	1.894293	-3.880741	-1.262232
H	-2.602024	-3.485559	0.746386
H	0.460779	-0.558239	-1.056571
H	-2.188052	-0.859946	-0.375919
H	0.602544	-5.903673	-0.743581
H	-1.653651	-5.724697	0.264574
H	3.602521	0.547861	-0.434696
H	-1.360875	1.497037	2.022899
H	1.045066	3.730097	-1.653778
H	2.488537	4.500493	-0.999811
H	-4.625345	2.980173	-0.208915
H	-3.262810	3.466505	-1.228691
H	0.167911	3.397485	0.685571
H	1.660879	4.091798	1.338020
H	0.557648	5.087505	0.393093
H	-2.768151	5.366494	0.322274
H	-4.423186	5.440696	-0.276425
H	-4.116754	4.875106	1.362736

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	1.658401
S2	C18	1.659503
O3	C21	1.441123
O3	C19	1.315776
O4	C20	1.316279
O4	C22	1.441614
O5	C19	1.213406
O6	C20	1.211099
N7	H27	1.018000
N7	C17	1.337223
N7	C11	1.401110
N8	C12	1.415326
N8	H28	1.016261
N8	C18	1.335806
N9	H31	1.011850
N9	C17	1.382784
N9	C19	1.373288
N10	C20	1.373889
N10	H32	1.011734
N10	C18	1.377524
C11	C13	1.388752
C11	C12	1.400478
C12	C14	1.384767
C13	H25	1.079153
C13	C15	1.387434
C14	H26	1.082448
C14	C16	1.386628
C15	H29	1.082087
C15	C16	1.386337
C16	H30	1.081803
C21	C23	1.510199
C21	H33	1.090621
C21	H34	1.088308
C22	H36	1.091199
C22	H35	1.091588
C22	C24	1.505939
C23	H37	1.089193
C23	H38	1.090397
C23	H39	1.090818
C24	H42	1.090213
C24	H41	1.090071
C24	H40	1.090410

Solvation input


CPCM Dielectric	-0.03903729Eh
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	-1860.86510582	Eh
Nuclear Repulsion	2506.99063187	Eh
Electronic Energy	-4367.85573769	Eh
One Electron Energy	-7539.07887397	Eh
Two Electron Energy	3171.22313628	Eh
Potential Energy	-3715.96066678	Eh
Kinetic Energy	1855.09556095	Eh
Virial Ratio	2.00311011
Dispersion correction	-0.023807378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.29946	10.98382	-2.31564
y	23.96723	-20.64058	3.32665
z	-2.61986	1.28664	-1.33323
μ [Debye]			10.84555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86510582	Eh
Final Single Point Energy	-1860.8889132
CPCM Dielectric	-0.03903729	Eh
Nuclear Repulsion	2506.99063187	Eh
Dispersion correction	-0.023807378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License