Pyridaphenthion_CONF20_water

Title:	Pyridaphenthion_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393373
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_CONF20_water
S	1.193934	-1.586155	1.741703
P	1.984361	-0.227285	0.647890
O	1.370655	1.282005	0.835862
O	1.930317	-0.371797	-0.930375
O	3.515463	0.109673	0.894654
O	-3.703199	2.513375	-0.195998
N	-1.957981	1.048616	-0.200161
N	-0.679419	0.734526	0.026270
C	-2.687831	0.039826	-0.897735
C	0.071378	1.589455	0.610585
C	-2.541813	2.261906	0.105348
C	-0.378080	2.867826	1.041731
C	-1.660436	3.184166	0.790083
C	-2.175937	-0.452663	-2.089962
C	-3.870767	-0.459539	-0.371760
C	1.737561	-1.637524	-1.595058
C	4.160895	-0.062621	2.177092
C	-2.859313	-1.453722	-2.763512
C	-4.550497	-1.455390	-1.057090
C	-4.049536	-1.952468	-2.252481
C	2.993423	-2.472750	-1.585332
C	4.914226	-1.367587	2.215699
H	0.297797	3.545774	1.545187
H	-2.073114	4.140946	1.077951
H	-1.250068	-0.059648	-2.489682
H	-4.253372	-0.093569	0.571189
H	0.902986	-2.166749	-1.132383
H	1.447209	-1.375496	-2.610616
H	4.832510	0.787799	2.280002
H	3.427465	-0.007507	2.982719
H	-2.461848	-1.838348	-3.692803
H	-5.471979	-1.848136	-0.648618
H	-4.583960	-2.729700	-2.782445
H	2.822763	-3.377329	-2.169288
H	3.831538	-1.938235	-2.031761
H	3.272081	-2.778541	-0.576072
H	5.441724	-1.447825	3.166530
H	4.240287	-2.219767	2.132414
H	5.653726	-1.424625	1.417057

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	1.915132
P2	O5	1.587043
P2	O4	1.585788
P2	O3	1.640099
O3	C10	1.354030
O4	C16	1.442575
O5	C17	1.446000
O6	C11	1.225913
N7	C11	1.380677
N7	N8	1.335906
N7	C9	1.427217
N8	C10	1.279071
C9	C14	1.387799
C9	C15	1.387571
C10	C12	1.422017
C11	C13	1.447844
C12	H23	1.081615
C12	C13	1.344557
C13	H24	1.081018
C14	H25	1.082345
C14	C18	1.386648
C15	H26	1.081422
C15	C19	1.386878
C16	H27	1.091175
C16	C21	1.508273
C16	H28	1.088265
C17	H29	1.088518
C17	H30	1.090868
C17	C22	1.507294
C18	H31	1.081433
C18	C20	1.387995
C19	H32	1.081771
C19	C20	1.388167
C20	H33	1.081924
C21	H35	1.089698
C21	H34	1.090134
C21	H36	1.090763
C22	H39	1.089928
C22	H38	1.089652
C22	H37	1.090308

Solvation input


CPCM Dielectric	-0.03966838Eh
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	-1693.87596105	Eh
Nuclear Repulsion	2206.12631727	Eh
Electronic Energy	-3900.00227833	Eh
One Electron Energy	-6711.25879038	Eh
Two Electron Energy	2811.25651206	Eh
Potential Energy	-3382.28382921	Eh
Kinetic Energy	1688.40786815	Eh
Virial Ratio	2.00323861
Dispersion correction	-0.019455724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39758	-11.05309	2.34449
y	-13.25678	12.94012	-0.31666
z	-3.93216	3.92911	-0.00305
μ [Debye]			6.01334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87596105	Eh
Final Single Point Energy	-1693.89541678
CPCM Dielectric	-0.03966838	Eh
Nuclear Repulsion	2206.12631727	Eh
Dispersion correction	-0.019455724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License