Pyridaphenthion_CONF15_water

Title:	Pyridaphenthion_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393379
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_CONF15_water
S	1.883012	-0.506556	-1.919334
P	2.214822	-0.092727	-0.077529
O	1.569648	1.337424	0.425063
O	3.711938	0.166096	0.374383
O	1.769898	-1.124408	1.036397
O	-3.649043	2.269126	-0.046006
N	-1.873791	0.850146	0.134521
N	-0.563245	0.612293	0.227785
C	-2.657468	-0.328852	-0.045106
C	0.244353	1.597444	0.336145
C	-2.444221	2.107487	0.112252
C	-0.174780	2.955365	0.382869
C	-1.495691	3.189266	0.280367
C	-2.260595	-1.246583	-1.008191
C	-3.763437	-0.574556	0.756086
C	4.663068	0.859673	-0.467812
C	0.954058	-2.294022	0.798215
C	-2.980979	-2.419412	-1.171386
C	-4.481801	-1.747900	0.578479
C	-4.095268	-2.671095	-0.382924
C	5.637720	-0.122937	-1.060338
C	-0.033207	-2.446011	1.924310
H	0.547663	3.752358	0.494793
H	-1.892985	4.194664	0.296913
H	-1.390626	-1.050876	-1.621859
H	-4.054985	0.123876	1.527392
H	4.148101	1.421116	-1.249358
H	5.162551	1.577285	0.180452
H	0.443044	-2.204533	-0.159805
H	1.626470	-3.149363	0.744522
H	-2.670650	-3.134686	-1.920896
H	-5.342611	-1.942517	1.203745
H	-4.658690	-3.585116	-0.514110
H	6.385538	0.418237	-1.640100
H	6.157621	-0.685540	-0.285224
H	5.138114	-0.824557	-1.728015
H	-0.604774	-3.361004	1.766617
H	0.463494	-2.529022	2.890787
H	-0.735395	-1.614625	1.959610

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	1.916663
P2	O3	1.647477
P2	O4	1.585109
P2	O5	1.582136
O3	C10	1.353486
O4	C16	1.447408
O5	C17	1.445795
O6	C11	1.225875
N7	N8	1.335216
N7	C11	1.380867
N7	C9	1.427043
N8	C10	1.278467
C9	C15	1.387605
C9	C14	1.388262
C10	C12	1.421902
C11	C13	1.448523
C12	H23	1.081503
C12	C13	1.345371
C13	H24	1.081176
C14	H25	1.082467
C14	C18	1.386042
C15	H26	1.080611
C15	C19	1.387201
C16	C21	1.505509
C16	H28	1.088438
C16	H27	1.091432
C17	H30	1.089325
C17	C22	1.505285
C17	H29	1.089470
C18	C20	1.388041
C18	H31	1.081520
C19	C20	1.387801
C19	H32	1.081586
C20	H33	1.081706
C21	H34	1.090057
C21	H36	1.089802
C21	H35	1.089780
C22	H38	1.089808
C22	H39	1.088814
C22	H37	1.090306

Solvation input


CPCM Dielectric	-0.03609831Eh
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	-1693.87540927	Eh
Nuclear Repulsion	2232.67942253	Eh
Electronic Energy	-3926.55483180	Eh
One Electron Energy	-6763.92757497	Eh
Two Electron Energy	2837.37274317	Eh
Potential Energy	-3382.28194020	Eh
Kinetic Energy	1688.40653093	Eh
Virial Ratio	2.00323908
Dispersion correction	-0.021108025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04141	-4.30279	1.73862
y	-11.37401	11.19680	-0.17721
z	2.68188	-1.88884	0.79303
μ [Debye]			4.87807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87540927	Eh
Final Single Point Energy	-1693.8965173
CPCM Dielectric	-0.03609831	Eh
Nuclear Repulsion	2232.67942253	Eh
Dispersion correction	-0.021108025	Eh

Report data

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