Pyridaphenthion_CONF3_water

Title:	Pyridaphenthion_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393364
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_CONF3_water
S	1.116298	-1.593206	2.023432
P	2.010867	-0.319622	0.905231
O	1.516107	1.239106	1.041727
O	2.022221	-0.587577	-0.660934
O	3.525460	0.019864	1.238626
O	-3.511715	2.594708	-0.046691
N	-1.749723	1.157440	-0.181557
N	-0.498358	0.798955	0.112353
C	-2.490942	0.142914	-0.857478
C	0.255157	1.620890	0.736512
C	-2.330679	2.355517	0.179842
C	-0.157979	2.924374	1.127180
C	-1.425908	3.272302	0.843115
C	-2.513567	-1.135568	-0.317849
C	-3.129018	0.419909	-2.057920
C	1.195353	-1.564162	-1.332735
C	4.446577	-0.989685	1.705451
C	-3.183292	-2.147544	-0.988476
C	-3.803303	-0.597803	-2.716257
C	-3.834385	-1.880026	-2.184716
C	0.731362	-0.996340	-2.647909
C	4.804723	-1.990787	0.635308
H	0.527300	3.592198	1.631509
H	-1.818750	4.241622	1.116891
H	-2.000574	-1.343167	0.612511
H	-3.083462	1.408635	-2.493454
H	1.804792	-2.456249	-1.481023
H	0.347961	-1.835622	-0.703981
H	5.323417	-0.430535	2.025487
H	4.023386	-1.482786	2.582423
H	-3.197790	-3.145020	-0.570248
H	-4.298978	-0.386295	-3.654150
H	-4.360777	-2.669577	-2.704102
H	0.109612	-0.112555	-2.508718
H	1.568785	-0.736271	-3.295463
H	0.133271	-1.748216	-3.163201
H	5.179890	-1.501006	-0.262854
H	5.592737	-2.641397	1.014960
H	3.960910	-2.625874	0.362936

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	1.916414
P2	O3	1.641052
P2	O4	1.588962
P2	O5	1.587575
O3	C10	1.352372
O4	C16	1.445249
O5	C17	1.444151
O6	C11	1.226122
N7	C9	1.426723
N7	N8	1.334470
N7	C11	1.379677
N8	C10	1.277864
C9	C15	1.387418
C9	C14	1.387886
C10	C12	1.422102
C11	C13	1.448805
C12	C13	1.345136
C12	H23	1.081639
C13	H24	1.081138
C14	H25	1.082510
C14	C18	1.386495
C15	H26	1.081362
C15	C19	1.387013
C16	C21	1.505786
C16	H27	1.090516
C16	H28	1.089539
C17	H29	1.088081
C17	C22	1.508536
C17	H30	1.091476
C18	C20	1.387976
C18	H31	1.081704
C19	C20	1.388380
C19	H32	1.081699
C20	H33	1.081777
C21	H36	1.090209
C21	H35	1.090064
C21	H34	1.089506
C22	H39	1.090661
C22	H38	1.090135
C22	H37	1.089647

Solvation input


CPCM Dielectric	-0.03682127Eh
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	-1693.87568259	Eh
Nuclear Repulsion	2243.13580807	Eh
Electronic Energy	-3937.01149066	Eh
One Electron Energy	-6784.82118978	Eh
Two Electron Energy	2847.80969912	Eh
Potential Energy	-3382.28205162	Eh
Kinetic Energy	1688.40636903	Eh
Virial Ratio	2.00323933
Dispersion correction	-0.021672742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.59604	-5.49319	2.10285
y	-12.53047	11.88711	-0.64335
z	-12.10911	11.27407	-0.83504
μ [Debye]			5.97899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87568259	Eh
Final Single Point Energy	-1693.89735533
CPCM Dielectric	-0.03682127	Eh
Nuclear Repulsion	2243.13580807	Eh
Dispersion correction	-0.021672742	Eh

Report data

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