thiophanate_CONF171_octanol

Title:	thiophanate_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396531
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_CONF171_octanol
S	2.058487	-1.507193	-2.913678
S	-1.903892	-1.582394	2.961188
O	2.535384	2.677487	-0.720647
O	-2.367443	2.761026	1.097545
O	1.537794	1.245125	0.688709
O	-1.486663	1.404725	-0.463728
N	1.298449	-1.218895	-0.369426
N	-1.298222	-1.145915	0.399600
N	2.306714	0.589156	-1.372953
N	-2.154479	0.629980	1.591255
C	0.610696	-2.443541	-0.270311
C	-0.708976	-2.408194	0.183778
C	1.213386	-3.662410	-0.552202
C	-1.417209	-3.589373	0.355250
C	0.500177	-4.836847	-0.382653
C	-0.811493	-4.801508	0.072645
C	1.863913	-0.714866	-1.469199
C	-1.765387	-0.693823	1.566232
C	2.075776	1.497601	-0.367786
C	-1.962225	1.597922	0.634370
C	2.368455	3.771925	0.201844
C	-2.238068	3.921818	0.254512
C	2.939511	5.002991	-0.450923
C	-3.361604	4.031558	-0.747138
H	2.239177	-3.688897	-0.889139
H	-2.442270	-3.553993	0.694721
H	1.207104	-0.584672	0.421442
H	-1.216109	-0.467753	-0.354608
H	0.974066	-5.784610	-0.600616
H	-1.367311	-5.720480	0.202909
H	2.756014	0.936401	-2.210017
H	-2.532098	0.932583	2.479825
H	2.886420	3.543594	1.135097
H	1.306649	3.901200	0.420336
H	-1.261538	3.920826	-0.232004
H	-2.262121	4.756741	0.952561
H	2.822540	5.848113	0.227491
H	4.002947	4.891903	-0.663908
H	2.420034	5.246305	-1.377937
H	-3.256116	4.973498	-1.286629
H	-3.346199	3.227243	-1.481345
H	-4.334609	4.038663	-0.255537

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	1.658964
S2	C18	1.659712
O3	C19	1.314489
O3	C21	1.441058
O4	C22	1.440445
O4	C20	1.315881
O5	C19	1.212168
O6	C20	1.212148
N7	H27	1.017868
N7	C11	1.408043
N7	C17	1.335401
N8	C18	1.335538
N8	H28	1.017583
N8	C12	1.409659
N9	H31	1.011497
N9	C17	1.380511
N9	C19	1.374396
N10	H32	1.011791
N10	C18	1.380026
N10	C20	1.374592
C11	C13	1.388647
C11	C12	1.396059
C12	C14	1.387869
C13	C15	1.384455
C13	H25	1.080035
C14	C16	1.384207
C14	H26	1.080390
C15	H29	1.081819
C15	C16	1.388893
C16	H30	1.081856
C21	H34	1.091734
C21	H33	1.091505
C21	C23	1.505899
C22	H35	1.091013
C22	H36	1.088553
C22	C24	1.509198
C23	H38	1.090229
C23	H39	1.090144
C23	H37	1.090027
C24	H41	1.089137
C24	H42	1.090165
C24	H40	1.090610

Solvation input


CPCM Dielectric	-0.03755062Eh
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	-1860.86524799	Eh
Nuclear Repulsion	2461.19616498	Eh
Electronic Energy	-4322.06141297	Eh
One Electron Energy	-7446.76650259	Eh
Two Electron Energy	3124.70508963	Eh
Potential Energy	-3715.97495922	Eh
Kinetic Energy	1855.10971124	Eh
Virial Ratio	2.00310253
Dispersion correction	-0.022038166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35621	1.28617	-0.07004
y	24.94167	-21.29046	3.65121
z	-2.63992	2.66655	0.02662
μ [Debye]			9.28258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86524799	Eh
Final Single Point Energy	-1860.88728615
CPCM Dielectric	-0.03755062	Eh
Nuclear Repulsion	2461.19616498	Eh
Dispersion correction	-0.022038166	Eh

Report data

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