Pyridaphenthion_CONF13_water

Title:	Pyridaphenthion_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393381
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_CONF13_water
S	1.077448	-1.554008	1.805513
P	1.951645	-0.230494	0.728966
O	1.408161	1.306593	0.882333
O	1.992953	-0.478565	-0.839722
O	3.448222	0.156154	1.084982
O	-3.669047	2.534453	-0.111863
N	-1.863983	1.160179	-0.319889
N	-0.596789	0.831108	-0.056746
C	-2.599859	0.134120	-0.984122
C	0.132819	1.652745	0.596897
C	-2.478049	2.326849	0.090422
C	-0.317926	2.925774	1.041887
C	-1.596408	3.247661	0.777949
C	-3.284660	0.406433	-2.159685
C	-2.585107	-1.146687	-0.449593
C	1.266076	-1.521461	-1.521440
C	4.455086	-0.877567	1.205579
C	-3.970280	-0.617464	-2.796193
C	-3.266810	-2.164941	-1.098421
C	-3.966439	-1.901287	-2.267802
C	2.133673	-2.739557	-1.704223
C	4.771774	-1.141125	2.655043
H	0.351812	3.590974	1.569966
H	-2.016695	4.192625	1.092680
H	-3.270153	1.397783	-2.591300
H	-2.036734	-1.348862	0.461711
H	0.355046	-1.763640	-0.974396
H	0.976827	-1.091240	-2.478631
H	4.134156	-1.793038	0.702731
H	5.325449	-0.500988	0.671417
H	-4.503733	-0.409466	-3.713935
H	-3.254267	-3.163604	-0.683193
H	-4.502644	-2.695488	-2.769884
H	2.389795	-3.192598	-0.746524
H	1.592401	-3.480993	-2.291639
H	3.054156	-2.499526	-2.235588
H	5.580292	-1.869959	2.715472
H	5.100109	-0.234520	3.162813
H	3.911149	-1.547627	3.184821

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	1.916993
P2	O3	1.637539
P2	O4	1.588719
P2	O5	1.586186
O3	C10	1.351959
O4	C16	1.442471
O5	C17	1.448067
O6	C11	1.225763
N7	C11	1.380779
N7	N8	1.335407
N7	C9	1.426715
N8	C10	1.278540
C9	C14	1.387464
C9	C15	1.387950
C10	C12	1.421897
C11	C13	1.448406
C12	H23	1.081623
C12	C13	1.344541
C13	H24	1.081043
C14	H25	1.081331
C14	C18	1.386933
C15	C19	1.386556
C15	H26	1.082618
C16	H28	1.088563
C16	C21	1.506616
C16	H27	1.089901
C17	C22	1.506884
C17	H30	1.088427
C17	H29	1.092675
C18	C20	1.388313
C18	H31	1.081705
C19	H32	1.081619
C19	C20	1.387965
C20	H33	1.081831
C21	H34	1.089969
C21	H36	1.089611
C21	H35	1.089844
C22	H38	1.089755
C22	H37	1.090207
C22	H39	1.089304

Solvation input


CPCM Dielectric	-0.03713032Eh
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	-1693.87550301	Eh
Nuclear Repulsion	2219.33621491	Eh
Electronic Energy	-3913.21171792	Eh
One Electron Energy	-6737.30410379	Eh
Two Electron Energy	2824.09238587	Eh
Potential Energy	-3382.29316302	Eh
Kinetic Energy	1688.41766000	Eh
Virial Ratio	2.00323252
Dispersion correction	-0.020259902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12253	-8.87468	2.24785
y	-14.80093	14.12366	-0.67727
z	-5.62197	4.74945	-0.87252
μ [Debye]			6.36609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87550301	Eh
Final Single Point Energy	-1693.89576292
CPCM Dielectric	-0.03713032	Eh
Nuclear Repulsion	2219.33621491	Eh
Dispersion correction	-0.020259902	Eh

Report data

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