Pyridaphenthion_CONF6_water

Title:	Pyridaphenthion_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393340
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Pyridaphenthion_CONF6_water
S	1.012481	-1.442138	1.966004
P	1.950890	-0.172730	0.880524
O	1.396729	1.371151	0.905264
O	2.106615	-0.500237	-0.666380
O	3.414840	0.247282	1.324560
O	-3.582052	2.635612	-0.460590
N	-1.826526	1.181287	-0.420071
N	-0.583170	0.847935	-0.061154
C	-2.579879	0.093757	-0.953285
C	0.153905	1.721660	0.510642
C	-2.407385	2.412778	-0.190271
C	-0.258846	3.060301	0.758924
C	-1.512492	3.387635	0.399571
C	-3.275366	0.230810	-2.145791
C	-2.571867	-1.115088	-0.270623
C	1.307375	-1.469402	-1.382262
C	4.346785	-0.682750	1.917220
C	-3.979115	-0.853725	-2.648032
C	-3.270913	-2.195074	-0.786726
C	-3.982325	-2.065303	-1.971434
C	2.030659	-2.785788	-1.494682
C	4.860845	-1.704370	0.933947
H	0.417916	3.769488	1.216185
H	-1.904830	4.381813	0.563208
H	-3.254779	1.160734	-2.695170
H	-2.014838	-1.215765	0.652155
H	0.341639	-1.594329	-0.893828
H	1.132946	-1.026725	-2.361178
H	5.156494	-0.056000	2.286034
H	3.875399	-1.163579	2.776206
H	-4.519434	-0.750314	-3.579196
H	-3.262599	-3.136793	-0.255343
H	-4.531195	-2.907740	-2.370255
H	1.440112	-3.459464	-2.115588
H	3.008575	-2.671684	-1.961811
H	2.158627	-3.255640	-0.520041
H	5.658821	-2.274310	1.409548
H	4.089446	-2.412329	0.633032
H	5.273283	-1.233255	0.042504

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	P2	1.915796
P2	O4	1.588843
P2	O3	1.640511
P2	O5	1.586420
O3	C10	1.350257
O4	C16	1.445874
O5	C17	1.443858
O6	C11	1.225794
N7	N8	1.336368
N7	C11	1.380860
N7	C9	1.426387
N8	C10	1.278134
C9	C14	1.387284
C9	C15	1.388308
C10	C12	1.422662
C11	C13	1.448825
C12	C13	1.344586
C12	H23	1.081684
C13	H24	1.081247
C14	H25	1.080278
C14	C18	1.386984
C15	H26	1.082560
C15	C19	1.386145
C16	H27	1.089413
C16	C21	1.506204
C16	H28	1.088423
C17	H29	1.088333
C17	H30	1.091448
C17	C22	1.508241
C18	C20	1.387702
C18	H31	1.081529
C19	H32	1.081329
C19	C20	1.387977
C20	H33	1.081673
C21	H36	1.089524
C21	H35	1.089747
C21	H34	1.090004
C22	H39	1.089369
C22	H37	1.089859
C22	H38	1.089409

Solvation input


CPCM Dielectric	-0.03603619Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.87524629	Eh
Nuclear Repulsion	2226.13955064	Eh
Electronic Energy	-3920.01479693	Eh
One Electron Energy	-6750.88110200	Eh
Two Electron Energy	2830.86630508	Eh
Potential Energy	-3382.29286713	Eh
Kinetic Energy	1688.41762084	Eh
Virial Ratio	2.00323239
Dispersion correction	-0.020699409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.88107	-8.66133	2.21974
y	-16.27180	15.62282	-0.64898
z	-7.82719	7.20607	-0.62112
μ [Debye]			6.08664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87524629	Eh
Final Single Point Energy	-1693.8959457
CPCM Dielectric	-0.03603619	Eh
Nuclear Repulsion	2226.13955064	Eh
Dispersion correction	-0.020699409	Eh

Report data

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