Pyridaphenthion_CONF36_water

Title:	Pyridaphenthion_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393358
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_CONF36_water
S	1.055845	-2.167464	1.415476
P	2.011775	-0.875570	0.376346
O	1.589144	0.689918	0.660999
O	1.878569	-1.084123	-1.184610
O	3.573481	-0.733341	0.610596
O	-3.430915	2.428774	0.423937
N	-1.794571	0.951765	-0.160996
N	-0.540788	0.492823	-0.094130
C	-2.694059	0.071181	-0.832781
C	0.325322	1.158797	0.571028
C	-2.250796	2.099298	0.459164
C	0.041897	2.391135	1.222412
C	-1.220893	2.846599	1.149657
C	-2.696932	-1.270414	-0.475054
C	-3.525503	0.538594	-1.841068
C	2.752374	-0.534985	-2.201545
C	4.219838	-1.022437	1.869336
C	-3.544702	-2.150220	-1.129977
C	-4.375790	-0.348939	-2.484119
C	-4.390703	-1.691219	-2.130118
C	2.737644	0.972215	-2.278245
C	3.937374	0.022191	2.919676
H	0.820856	2.923528	1.751150
H	-1.517754	3.769606	1.628225
H	-2.035325	-1.626820	0.304233
H	-3.502502	1.576736	-2.141641
H	3.762542	-0.913745	-2.044723
H	2.375840	-0.965171	-3.127151
H	3.915443	-2.014562	2.206318
H	5.280177	-1.058596	1.628381
H	-3.545301	-3.195648	-0.852174
H	-5.023578	0.012615	-3.271447
H	-5.055158	-2.378437	-2.636710
H	1.725096	1.362377	-2.381129
H	3.215192	1.443460	-1.420551
H	3.297730	1.269760	-3.165151
H	2.891297	0.024038	3.226718
H	4.537121	-0.201109	3.802272
H	4.205246	1.021162	2.576223

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	1.913788
P2	O5	1.585569
P2	O4	1.580450
P2	O3	1.646328
O3	C10	1.350995
O4	C16	1.448877
O5	C17	1.444223
O6	C11	1.225755
N7	N8	1.336814
N7	C11	1.381873
N7	C9	1.426815
N8	C10	1.279102
C9	C14	1.388472
C9	C15	1.387954
C10	C12	1.422423
C11	C13	1.447736
C12	H23	1.081565
C12	C13	1.344388
C13	H24	1.081247
C14	C18	1.386253
C14	H25	1.082607
C15	H26	1.081024
C15	C19	1.387162
C16	C21	1.509222
C16	H28	1.087927
C16	H27	1.090180
C17	H30	1.087973
C17	H29	1.091112
C17	C22	1.508061
C18	H31	1.081709
C18	C20	1.388050
C19	C20	1.388256
C19	H32	1.081774
C20	H33	1.081852
C21	H35	1.088927
C21	H34	1.089984
C21	H36	1.090336
C22	H39	1.089797
C22	H37	1.090209
C22	H38	1.090200

Solvation input


CPCM Dielectric	-0.04176683Eh
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	-1693.87515285	Eh
Nuclear Repulsion	2218.68328971	Eh
Electronic Energy	-3912.55844256	Eh
One Electron Energy	-6736.40220043	Eh
Two Electron Energy	2823.84375787	Eh
Potential Energy	-3382.26629264	Eh
Kinetic Energy	1688.39113979	Eh
Virial Ratio	2.00324807
Dispersion correction	-0.019895316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.24038	-8.97637	3.26401
y	2.63211	-1.65607	0.97604
z	-3.84436	3.38446	-0.45990
μ [Debye]			8.73798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87515285	Eh
Final Single Point Energy	-1693.89504816
CPCM Dielectric	-0.04176683	Eh
Nuclear Repulsion	2218.68328971	Eh
Dispersion correction	-0.019895316	Eh

Report data

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