Pyridaphenthion_CONF98_water

Title:	Pyridaphenthion_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393317
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_CONF98_water
S	4.144590	0.318786	-0.950825
P	2.271782	0.045716	-0.666142
O	1.435083	1.400634	-1.030559
O	1.808867	-0.365463	0.797629
O	1.533530	-1.015757	-1.584971
O	-3.584587	2.387304	0.458049
N	-1.897376	0.945124	-0.060205
N	-0.637965	0.679776	-0.416094
C	-2.648730	-0.211389	0.308589
C	0.143913	1.653250	-0.689720
C	-2.440100	2.209750	0.055620
C	-0.262930	3.016403	-0.675831
C	-1.533572	3.274331	-0.318506
C	-3.868243	-0.478695	-0.295837
C	-2.117795	-1.078572	1.253660
C	2.449059	0.090462	2.009258
C	2.053697	-2.347997	-1.804358
C	-4.563857	-1.625502	0.058846
C	-2.818157	-2.225744	1.596063
C	-4.043756	-2.498879	1.004546
C	2.288129	-0.978754	3.057006
C	1.735498	-3.284920	-0.665169
H	0.432490	3.801407	-0.939848
H	-1.911787	4.286316	-0.273230
H	-4.267692	0.183530	-1.052218
H	-1.161326	-0.867360	1.714583
H	3.504198	0.291325	1.815063
H	1.973788	1.023516	2.313762
H	1.576299	-2.679902	-2.724230
H	3.129067	-2.291775	-1.985266
H	-5.512543	-1.838740	-0.415164
H	-2.403686	-2.902629	2.331353
H	-4.589141	-3.393152	1.275334
H	2.746300	-0.638199	3.985514
H	1.238187	-1.190261	3.260881
H	2.781451	-1.904150	2.759577
H	2.287007	-3.041947	0.242699
H	0.669232	-3.289581	-0.437266
H	2.017215	-4.296844	-0.958454

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	1.913902
P2	O5	1.586187
P2	O3	1.633606
P2	O4	1.589334
O3	C10	1.359083
O4	C16	1.444215
O5	C17	1.446917
O6	C11	1.226102
N7	C9	1.427608
N7	C11	1.381030
N7	N8	1.335359
N8	C10	1.278224
C9	C15	1.388185
C9	C14	1.387082
C10	C12	1.422638
C11	C13	1.447445
C12	H23	1.081455
C12	C13	1.344894
C13	H24	1.081300
C14	C18	1.387388
C14	H25	1.081764
C15	H26	1.082540
C15	C19	1.386993
C16	H27	1.091502
C16	H28	1.090502
C16	C21	1.505622
C17	C22	1.508916
C17	H30	1.091929
C17	H29	1.088225
C18	C20	1.388395
C18	H31	1.081740
C19	H32	1.081948
C19	C20	1.388016
C20	H33	1.081894
C21	H34	1.089966
C21	H36	1.090041
C21	H35	1.090265
C22	H37	1.089689
C22	H38	1.090360
C22	H39	1.090583

Solvation input


CPCM Dielectric	-0.04192979Eh
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	-1693.87526218	Eh
Nuclear Repulsion	2218.47732289	Eh
Electronic Energy	-3912.35258507	Eh
One Electron Energy	-6735.36504482	Eh
Two Electron Energy	2823.01245975	Eh
Potential Energy	-3382.24925578	Eh
Kinetic Energy	1688.37399361	Eh
Virial Ratio	2.00325832
Dispersion correction	-0.019768231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13465	0.52086	0.65551
y	-17.60014	16.55741	-1.04273
z	11.27133	-10.58400	0.68733
μ [Debye]			3.58511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87526218	Eh
Final Single Point Energy	-1693.89503041
CPCM Dielectric	-0.04192979	Eh
Nuclear Repulsion	2218.47732289	Eh
Dispersion correction	-0.019768231	Eh

Report data

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