Pyridaphenthion_CONF24_water

Title:	Pyridaphenthion_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393370
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_CONF24_water
S	1.012534	-1.439301	2.310348
P	1.994982	-0.405286	1.033817
O	1.507529	1.159986	0.902284
O	2.041081	-0.891724	-0.476321
O	3.502526	-0.158914	1.445261
O	-3.490117	2.512030	-0.305523
N	-1.752181	1.039178	-0.341959
N	-0.508328	0.672507	-0.017243
C	-2.536715	-0.003759	-0.919012
C	0.255198	1.525854	0.553281
C	-2.311428	2.271409	-0.069073
C	-0.134434	2.863367	0.841329
C	-1.391986	3.218104	0.525959
C	-3.171855	0.191364	-2.137033
C	-2.628895	-1.218923	-0.255540
C	1.328991	-2.043104	-0.981643
C	4.586307	0.176438	0.543296
C	-3.921213	-0.839326	-2.683829
C	-3.372440	-2.246744	-0.816278
C	-4.028617	-2.055983	-2.024109
C	2.162041	-3.290997	-0.861202
C	4.442487	1.527097	-0.111863
H	0.563913	3.551205	1.298544
H	-1.765994	4.212438	0.726503
H	-3.073673	1.128706	-2.667449
H	-2.118964	-1.364391	0.687981
H	0.378259	-2.147969	-0.458417
H	1.115216	-1.807398	-2.022228
H	5.468583	0.153939	1.178278
H	4.690058	-0.615269	-0.198881
H	-4.416984	-0.690134	-3.633451
H	-3.446241	-3.194009	-0.299554
H	-4.614361	-2.856533	-2.455531
H	3.109052	-3.193709	-1.391055
H	2.365744	-3.537690	0.179955
H	1.616873	-4.125240	-1.301082
H	4.279034	2.316166	0.621184
H	5.373601	1.748538	-0.634355
H	3.641302	1.555061	-0.848864

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	1.914138
P2	O5	1.581984
P2	O3	1.644685
P2	O4	1.587219
O3	C10	1.350554
O4	C16	1.445025
O5	C17	1.449339
O6	C11	1.226016
N7	N8	1.336809
N7	C11	1.380441
N7	C9	1.426955
N8	C10	1.279324
C9	C14	1.387462
C9	C15	1.387557
C10	C12	1.422577
C11	C13	1.447642
C12	C13	1.344148
C12	H23	1.081598
C13	H24	1.081111
C14	H25	1.081476
C14	C18	1.386667
C15	H26	1.082323
C15	C19	1.386976
C16	H27	1.090254
C16	C21	1.505229
C16	H28	1.088152
C17	C22	1.508044
C17	H29	1.087253
C17	H30	1.090133
C18	C20	1.388172
C18	H31	1.081586
C19	H32	1.081555
C19	C20	1.387737
C20	H33	1.081712
C21	H35	1.089202
C21	H36	1.089341
C21	H34	1.089513
C22	H37	1.089360
C22	H39	1.088967
C22	H38	1.090416

Solvation input


CPCM Dielectric	-0.03950859Eh
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	-1693.87505137	Eh
Nuclear Repulsion	2225.28112906	Eh
Electronic Energy	-3919.15618043	Eh
One Electron Energy	-6749.12548039	Eh
Two Electron Energy	2829.96929995	Eh
Potential Energy	-3382.27680405	Eh
Kinetic Energy	1688.40175268	Eh
Virial Ratio	2.00324170
Dispersion correction	-0.020453915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.40040	-7.93299	2.46741
y	-7.82974	7.85092	0.02118
z	-12.11353	10.40221	-1.71132
μ [Debye]			7.63268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87505137	Eh
Final Single Point Energy	-1693.89550529
CPCM Dielectric	-0.03950859	Eh
Nuclear Repulsion	2225.28112906	Eh
Dispersion correction	-0.020453915	Eh

Report data

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