Pyridaphenthion_CONF1_water

Title:	Pyridaphenthion_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393397
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_CONF1_water
S	1.860044	-1.013746	-1.583728
P	2.184441	-0.288981	0.160321
O	1.602951	1.227327	0.411255
O	3.691122	-0.033927	0.587893
O	1.637884	-1.065789	1.429777
O	-3.525239	2.447368	-0.319541
N	-1.859566	0.935593	0.047421
N	-0.572777	0.616154	0.215117
C	-2.721131	-0.194036	-0.093308
C	0.297900	1.551743	0.257629
C	-2.339184	2.221149	-0.107415
C	-0.024617	2.933217	0.155923
C	-1.321543	3.246922	-0.012417
C	-2.373288	-1.179661	-1.006963
C	-3.865128	-0.315460	0.682413
C	4.730580	0.309196	-0.355049
C	0.991110	-2.356700	1.357327
C	-3.180497	-2.298297	-1.144475
C	-4.671264	-1.434181	0.529049
C	-4.332428	-2.426376	-0.380474
C	4.604897	1.717011	-0.881200
C	1.998173	-3.476909	1.337354
H	0.751617	3.684219	0.213972
H	-1.645404	4.274318	-0.104359
H	-1.470674	-1.082292	-1.596748
H	-4.122173	0.439501	1.412236
H	5.655531	0.184723	0.204140
H	4.727888	-0.418111	-1.168590
H	0.364005	-2.403288	2.245578
H	0.338391	-2.392316	0.483974
H	-2.906605	-3.068348	-1.852980
H	-5.563663	-1.532569	1.132592
H	-4.967234	-3.294754	-0.496055
H	5.481595	1.938025	-1.490487
H	3.726458	1.844707	-1.513853
H	4.567624	2.447659	-0.073661
H	2.608125	-3.455446	0.434020
H	2.655840	-3.440068	2.205402
H	1.469808	-4.430652	1.358558

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	1.916305
P2	O4	1.586807
P2	O3	1.643255
P2	O5	1.585457
O3	C10	1.353516
O4	C16	1.444765
O5	C17	1.445689
O6	C11	1.225928
N7	C9	1.427642
N7	N8	1.336409
N7	C11	1.380819
N8	C10	1.278754
C9	C15	1.387522
C9	C14	1.388242
C10	C12	1.422263
C11	C13	1.448043
C12	C13	1.344904
C12	H23	1.081625
C13	H24	1.081148
C14	H25	1.082608
C14	C18	1.386305
C15	C19	1.387412
C15	H26	1.081055
C16	C21	1.508169
C16	H27	1.087989
C16	H28	1.091252
C17	H30	1.090897
C17	H29	1.088311
C17	C22	1.506467
C18	H31	1.081654
C18	C20	1.388181
C19	C20	1.387982
C19	H32	1.081813
C20	H33	1.081859
C21	H36	1.089658
C21	H35	1.090051
C21	H34	1.090265
C22	H37	1.090190
C22	H38	1.089674
C22	H39	1.090525

Solvation input


CPCM Dielectric	-0.03659971Eh
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	-1693.87580812	Eh
Nuclear Repulsion	2220.73261322	Eh
Electronic Energy	-3914.60842134	Eh
One Electron Energy	-6740.30501413	Eh
Two Electron Energy	2825.69659279	Eh
Potential Energy	-3382.26912203	Eh
Kinetic Energy	1688.39331391	Eh
Virial Ratio	2.00324717
Dispersion correction	-0.019825464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.40954	-6.44322	1.96632
y	-9.27591	8.99193	-0.28398
z	1.37207	-0.61825	0.75382
μ [Debye]			5.40112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87580812	Eh
Final Single Point Energy	-1693.89563359
CPCM Dielectric	-0.03659971	Eh
Nuclear Repulsion	2220.73261322	Eh
Dispersion correction	-0.019825464	Eh

Report data

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