Pyridaphenthion_CONF38_water

Title:	Pyridaphenthion_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393356
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_CONF38_water
S	1.147730	-2.094467	1.397954
P	2.035984	-0.713365	0.418873
O	1.521764	0.818742	0.724552
O	1.945844	-0.883558	-1.149152
O	3.583310	-0.485114	0.691069
O	-3.603340	2.233075	0.596254
N	-1.870157	0.923508	-0.096842
N	-0.589167	0.543190	-0.060768
C	-2.712982	0.053061	-0.850754
C	0.227652	1.206307	0.666958
C	-2.403627	1.982000	0.614094
C	-0.138506	2.356567	1.418877
C	-1.428560	2.732436	1.376468
C	-2.661504	-1.309996	-0.592083
C	-3.549940	0.558109	-1.835968
C	2.496597	0.060317	-2.103407
C	4.210533	-0.775359	1.959803
C	-3.461194	-2.173936	-1.324526
C	-4.351670	-0.314204	-2.557201
C	-4.312873	-1.678580	-2.302306
C	3.697288	-0.535261	-2.790359
C	3.817106	0.195199	3.045612
H	0.603248	2.891058	1.996736
H	-1.786355	3.589795	1.929600
H	-1.997279	-1.693879	0.171786
H	-3.568852	1.616339	-2.057071
H	1.694458	0.261073	-2.811924
H	2.750418	1.003423	-1.617682
H	3.974769	-1.801825	2.245343
H	5.277470	-0.719569	1.754551
H	-3.421005	-3.236181	-1.123839
H	-5.004574	0.076757	-3.326051
H	-4.941001	-2.354122	-2.867680
H	3.447648	-1.467941	-3.295569
H	4.056703	0.166264	-3.543491
H	4.511798	-0.721138	-2.091048
H	2.763758	0.108943	3.313527
H	4.400272	-0.030033	3.938788
H	4.024941	1.226234	2.760869

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	1.911815
P2	O5	1.587579
P2	O4	1.579808
P2	O3	1.644753
O3	C10	1.352128
O4	C16	1.450804
O5	C17	1.444762
O6	C11	1.225834
N7	N8	1.336742
N7	C11	1.382181
N7	C9	1.427030
N8	C10	1.279259
C9	C14	1.388339
C9	C15	1.387883
C10	C12	1.422165
C11	C13	1.447454
C12	H23	1.081573
C12	C13	1.344364
C13	H24	1.081220
C14	C18	1.386495
C14	H25	1.082616
C15	H26	1.081247
C15	C19	1.387039
C16	H28	1.090781
C16	H27	1.088911
C16	C21	1.506079
C17	H30	1.087932
C17	H29	1.091215
C17	C22	1.508559
C18	H31	1.081783
C18	C20	1.388088
C19	C20	1.388524
C19	H32	1.081788
C20	H33	1.081919
C21	H36	1.089501
C21	H34	1.089701
C21	H35	1.090195
C22	H39	1.089636
C22	H37	1.090303
C22	H38	1.090218

Solvation input


CPCM Dielectric	-0.04189550Eh
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	-1693.87660424	Eh
Nuclear Repulsion	2203.62100767	Eh
Electronic Energy	-3897.49761191	Eh
One Electron Energy	-6706.15786444	Eh
Two Electron Energy	2808.66025253	Eh
Potential Energy	-3382.26843087	Eh
Kinetic Energy	1688.39182663	Eh
Virial Ratio	2.00324852
Dispersion correction	-0.019285269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46735	-10.49338	2.97397
y	0.35909	0.94688	1.30597
z	-4.80103	4.45268	-0.34835
μ [Debye]			8.30332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87660424	Eh
Final Single Point Energy	-1693.89588951
CPCM Dielectric	-0.0418955	Eh
Nuclear Repulsion	2203.62100767	Eh
Dispersion correction	-0.019285269	Eh

Report data

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