thiophanate_CONF183_octanol

Title:	thiophanate_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396527
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_CONF183_octanol
S	0.720451	-0.443350	2.306442
S	-3.297470	-2.057918	1.227863
O	3.166105	2.653253	-0.375735
O	-2.732760	2.447055	-0.115553
O	2.907212	0.741205	-1.520471
O	-0.938552	1.285104	-0.800063
N	1.537319	-1.112835	-0.132479
N	-1.203463	-1.359511	-0.301115
N	2.106705	0.996056	0.614155
N	-2.739327	0.273177	0.204860
C	0.940506	-2.393643	-0.079497
C	-0.449008	-2.532100	-0.179808
C	1.752271	-3.515412	-0.021087
C	-1.001318	-3.806670	-0.219481
C	1.193861	-4.783892	-0.044199
C	-0.181886	-4.922980	-0.143779
C	1.481759	-0.208997	0.850479
C	-2.338042	-1.043776	0.330693
C	2.746224	1.415773	-0.526819
C	-2.035437	1.345450	-0.285159
C	3.888633	3.251685	-1.469995
C	-2.157636	3.688844	-0.566131
C	4.309174	4.631293	-1.037270
C	-3.154647	4.779474	-0.273580
H	2.824653	-3.386251	0.051339
H	-2.067962	-3.928834	-0.325838
H	2.094415	-0.887016	-0.952580
H	-0.722123	-0.579402	-0.744061
H	1.831823	-5.655803	0.009503
H	-0.628680	-5.907884	-0.177837
H	2.044504	1.654709	1.379336
H	-3.631158	0.473314	0.638897
H	3.242882	3.295799	-2.349022
H	4.757243	2.636670	-1.712341
H	-1.947041	3.625906	-1.635253
H	-1.217709	3.864814	-0.039914
H	4.863391	5.100183	-1.850658
H	3.451173	5.264753	-0.810906
H	4.962667	4.599847	-0.165035
H	-2.742083	5.732596	-0.604619
H	-4.093942	4.620870	-0.804022
H	-3.364450	4.860437	0.793243

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	1.659620
S2	C18	1.659488
O3	C19	1.315478
O3	C21	1.441379
O4	C20	1.314747
O4	C22	1.440773
O5	C19	1.211736
O6	C20	1.213229
N7	H27	1.016817
N7	C11	1.414023
N7	C17	1.336494
N8	H28	1.018067
N8	C12	1.399601
N8	C18	1.336465
N9	C19	1.373670
N9	C17	1.377882
N9	H31	1.011531
N10	H32	1.011833
N10	C18	1.382472
N10	C20	1.373080
C11	C13	1.385908
C11	C12	1.399993
C12	C14	1.389658
C13	H25	1.082558
C13	C15	1.386145
C14	H26	1.078872
C14	C16	1.386848
C15	H29	1.081715
C15	C16	1.386341
C16	H30	1.082045
C21	C23	1.505797
C21	H34	1.091539
C21	H33	1.091618
C22	H35	1.091482
C22	H36	1.091482
C22	C24	1.506350
C23	H38	1.090265
C23	H39	1.090337
C23	H37	1.090236
C24	H42	1.090268
C24	H40	1.090063
C24	H41	1.090321

Solvation input


CPCM Dielectric	-0.03888664Eh
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	-1860.86610860	Eh
Nuclear Repulsion	2456.04955152	Eh
Electronic Energy	-4316.91566013	Eh
One Electron Energy	-7437.42209139	Eh
Two Electron Energy	3120.50643126	Eh
Potential Energy	-3715.96287750	Eh
Kinetic Energy	1855.09676890	Eh
Virial Ratio	2.00310999
Dispersion correction	-0.021335934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.19445	-6.45049	1.74396
y	24.28874	-21.14639	3.14236
z	-9.79419	7.50290	-2.29129
μ [Debye]			10.83350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8661086	Eh
Final Single Point Energy	-1860.88744454
CPCM Dielectric	-0.03888664	Eh
Nuclear Repulsion	2456.04955152	Eh
Dispersion correction	-0.021335934	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License