thiophanate_CONF195_octanol

Title:	thiophanate_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396519
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_CONF195_octanol
S	-0.262438	-0.927615	-2.781814
S	0.179384	-1.019458	2.834610
O	2.059334	2.762263	-0.879320
O	-1.701047	2.781767	0.712328
O	2.243241	0.998344	0.501551
O	-2.457376	0.939234	-0.325536
N	1.138818	-1.254922	-0.553532
N	-1.327002	-1.299581	0.669496
N	1.207525	0.843057	-1.537991
N	-1.209450	0.820711	1.592155
C	0.523036	-2.505895	-0.307993
C	-0.712634	-2.530444	0.342865
C	1.140380	-3.689941	-0.666967
C	-1.335873	-3.736836	0.603295
C	0.516984	-4.901542	-0.396043
C	-0.719926	-4.924632	0.229485
C	0.743309	-0.454117	-1.545635
C	-0.842437	-0.505351	1.628551
C	1.873529	1.504173	-0.533376
C	-1.847644	1.481915	0.567653
C	2.685830	3.646212	0.070423
C	-2.305925	3.642884	-0.273069
C	1.704759	4.164615	1.094188
C	-1.539960	3.665812	-1.574235
H	2.100009	-3.662879	-1.166565
H	-2.296159	-3.746135	1.102262
H	1.719009	-0.862544	0.183856
H	-1.952643	-0.890799	-0.020389
H	0.998471	-5.827236	-0.682346
H	-1.207193	-5.868538	0.435311
H	0.920760	1.388995	-2.340160
H	-0.801600	1.384637	2.326577
H	3.074781	4.459358	-0.540212
H	3.533807	3.147261	0.541184
H	-2.293932	4.624441	0.196629
H	-3.348099	3.356549	-0.423300
H	2.221105	4.872057	1.744676
H	0.876006	4.695217	0.624060
H	1.303157	3.371312	1.724883
H	-0.497848	3.943980	-1.419065
H	-1.576789	2.714892	-2.103534
H	-1.987480	4.420371	-2.222757

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	1.662488
S2	C18	1.662228
O3	C21	1.440790
O3	C19	1.317950
O4	C22	1.441668
O4	C20	1.316069
O5	C19	1.209803
O6	C20	1.209984
N7	H27	1.017017
N7	C11	1.415772
N7	C17	1.334910
N8	C18	1.336185
N8	H28	1.017089
N8	C12	1.413916
N9	H31	1.011809
N9	C17	1.377757
N9	C19	1.374732
N10	C18	1.376395
N10	H32	1.011795
N10	C20	1.376258
C11	C13	1.382730
C11	C12	1.396818
C12	C14	1.382618
C13	H25	1.082228
C13	C15	1.389244
C14	H26	1.082222
C14	C16	1.389239
C15	H29	1.081993
C15	C16	1.386277
C16	H30	1.082013
C21	H34	1.090703
C21	H33	1.088744
C21	C23	1.509747
C22	H35	1.088216
C22	H36	1.091185
C22	C24	1.510053
C23	H37	1.090973
C23	H38	1.090592
C23	H39	1.090133
C24	H41	1.088927
C24	H40	1.089703
C24	H42	1.090969

Solvation input


CPCM Dielectric	-0.04008670Eh
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	-1860.86147513	Eh
Nuclear Repulsion	2591.45307522	Eh
Electronic Energy	-4452.31455035	Eh
One Electron Energy	-7707.71778372	Eh
Two Electron Energy	3255.40323337	Eh
Potential Energy	-3715.96902663	Eh
Kinetic Energy	1855.10755150	Eh
Virial Ratio	2.00310167
Dispersion correction	-0.027771600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90590	-0.66052	0.24538
y	20.13720	-17.27939	2.85781
z	-1.59495	1.39668	-0.19826
μ [Debye]			7.30809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86147513	Eh
Final Single Point Energy	-1860.88924673
CPCM Dielectric	-0.0400867	Eh
Nuclear Repulsion	2591.45307522	Eh
Dispersion correction	-0.027771600	Eh

Report data

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