Pyridaphenthion_CONF104_water

Title:	Pyridaphenthion_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393392
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_CONF104_water
S	4.206455	-0.130872	-0.769487
P	2.318386	-0.288338	-0.504233
O	1.542126	0.990853	-1.155558
O	1.803043	-0.402997	0.997417
O	1.559166	-1.484517	-1.218351
O	-3.313998	2.585596	0.339850
N	-1.798239	0.951432	-0.125907
N	-0.583560	0.532820	-0.486510
C	-2.668776	-0.095829	0.302425
C	0.292363	1.404177	-0.814253
C	-2.199319	2.271265	-0.061574
C	0.037467	2.802454	-0.855703
C	-1.190166	3.214650	-0.491859
C	-3.893683	-0.285898	-0.319325
C	-2.248013	-0.937542	1.321799
C	2.451319	0.258333	2.106546
C	1.961246	-2.855975	-0.989629
C	-4.708193	-1.329596	0.093772
C	-3.066953	-1.982215	1.723479
C	-4.298881	-2.177109	1.114403
C	2.174417	1.740929	2.132265
C	0.812362	-3.745737	-1.383483
H	0.811702	3.492498	-1.162397
H	-1.455129	4.262742	-0.485035
H	-4.205665	0.357690	-1.130658
H	-1.286292	-0.783651	1.794563
H	2.046069	-0.229731	2.990527
H	3.522993	0.055628	2.068851
H	2.848756	-3.061792	-1.589311
H	2.217839	-3.002303	0.061375
H	-5.662309	-1.483960	-0.391902
H	-2.740473	-2.641026	2.516876
H	-4.936763	-2.991709	1.430385
H	2.595289	2.158782	3.047238
H	2.637339	2.262633	1.293639
H	1.104636	1.951127	2.132392
H	-0.071599	-3.546227	-0.777806
H	0.552733	-3.624768	-2.435117
H	1.099456	-4.785369	-1.227572

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	1.913102
P2	O5	1.586576
P2	O4	1.591753
P2	O3	1.631911
O3	C10	1.359865
O4	C16	1.444917
O5	C17	1.447370
O6	C11	1.225746
N7	C11	1.380928
N7	C9	1.427606
N7	N8	1.334435
N8	C10	1.278249
C9	C14	1.386758
C9	C15	1.387316
C10	C12	1.421924
C11	C13	1.446897
C12	C13	1.345129
C12	H23	1.081509
C13	H24	1.081087
C14	H25	1.081573
C14	C18	1.386860
C15	H26	1.082634
C15	C19	1.386849
C16	H27	1.088052
C16	H28	1.091327
C16	C21	1.508452
C17	H30	1.091724
C17	H29	1.090712
C17	C22	1.505567
C18	C20	1.388345
C18	H31	1.081686
C19	H32	1.081712
C19	C20	1.388022
C20	H33	1.081809
C21	H36	1.090236
C21	H34	1.090371
C21	H35	1.090764
C22	H39	1.089755
C22	H38	1.089943
C22	H37	1.089971

Solvation input


CPCM Dielectric	-0.04249524Eh
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	-1693.87666747	Eh
Nuclear Repulsion	2226.44100409	Eh
Electronic Energy	-3920.31767156	Eh
One Electron Energy	-6751.23011697	Eh
Two Electron Energy	2830.91244541	Eh
Potential Energy	-3382.26648903	Eh
Kinetic Energy	1688.38982156	Eh
Virial Ratio	2.00324975
Dispersion correction	-0.020326456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00746	3.47654	0.46908
y	-10.70121	9.88995	-0.81126
z	8.56006	-7.66914	0.89092
μ [Debye]			3.28662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87666747	Eh
Final Single Point Energy	-1693.89699392
CPCM Dielectric	-0.04249524	Eh
Nuclear Repulsion	2226.44100409	Eh
Dispersion correction	-0.020326456	Eh

Report data

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