Pyridaphenthion_CONF12_water

Title:	Pyridaphenthion_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393383
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_CONF12_water
S	1.816538	-0.653851	-1.652331
P	2.129258	0.042382	0.105564
O	1.441909	1.498869	0.425013
O	3.612271	0.434886	0.501953
O	1.672174	-0.816105	1.359126
O	-3.778842	2.326511	-0.175180
N	-1.990896	0.941479	0.112232
N	-0.679921	0.721399	0.246747
C	-2.758307	-0.248349	-0.065595
C	0.112547	1.722844	0.312620
C	-2.575792	2.188935	0.015471
C	-0.323226	3.076230	0.277930
C	-1.643876	3.289989	0.143698
C	-3.874675	-0.496660	0.719927
C	-2.344636	-1.164619	-1.023341
C	4.688914	0.599117	-0.448489
C	1.143179	-2.156130	1.254818
C	-4.588914	-1.670759	0.529791
C	-3.062083	-2.337449	-1.200556
C	-4.188219	-2.590604	-0.429469
C	5.560059	-0.629491	-0.468622
C	2.245783	-3.179745	1.168455
H	0.389635	3.885936	0.356036
H	-2.051924	4.290153	0.099202
H	-4.178138	0.202789	1.486426
H	-1.465117	-0.966193	-1.622412
H	4.287207	0.813749	-1.439410
H	5.243148	1.474854	-0.114972
H	0.547586	-2.291741	2.155552
H	0.473109	-2.220549	0.396288
H	-5.458379	-1.868133	1.142305
H	-2.741010	-3.050552	-1.947955
H	-4.749848	-3.504149	-0.572177
H	5.975465	-0.842108	0.516185
H	5.007813	-1.504576	-0.812402
H	6.391823	-0.466911	-1.154458
H	2.915608	-3.121094	2.026059
H	1.805176	-4.176954	1.154412
H	2.833412	-3.063228	0.257171

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	1.916437
P2	O5	1.586614
P2	O4	1.584459
P2	O3	1.641905
O3	C10	1.352775
O4	C16	1.445501
O5	C17	1.444432
O6	C11	1.225808
N7	C9	1.426966
N7	C11	1.381163
N7	N8	1.336108
N8	C10	1.278764
C9	C14	1.387437
C9	C15	1.388507
C10	C12	1.422236
C11	C13	1.448181
C12	H23	1.081617
C12	C13	1.344555
C13	H24	1.081116
C14	C18	1.387371
C14	H25	1.081129
C15	H26	1.082503
C15	C19	1.386242
C16	H28	1.088726
C16	C21	1.506246
C16	H27	1.090578
C17	C22	1.506978
C17	H29	1.088321
C17	H30	1.090971
C18	C20	1.388111
C18	H31	1.081711
C19	H32	1.081762
C19	C20	1.388108
C20	H33	1.081830
C21	H36	1.090245
C21	H35	1.090383
C21	H34	1.089777
C22	H38	1.090302
C22	H37	1.089766
C22	H39	1.090561

Solvation input


CPCM Dielectric	-0.03641136Eh
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	-1693.87472456	Eh
Nuclear Repulsion	2212.90856837	Eh
Electronic Energy	-3906.78329293	Eh
One Electron Energy	-6724.69833741	Eh
Two Electron Energy	2817.91504448	Eh
Potential Energy	-3382.28114116	Eh
Kinetic Energy	1688.40641660	Eh
Virial Ratio	2.00323874
Dispersion correction	-0.019677455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.92135	-9.79688	2.12447
y	-15.30899	14.82893	-0.48006
z	1.77192	-1.05125	0.72067
μ [Debye]			5.83130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87472456	Eh
Final Single Point Energy	-1693.89440201
CPCM Dielectric	-0.03641136	Eh
Nuclear Repulsion	2212.90856837	Eh
Dispersion correction	-0.019677455	Eh

Report data

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