Pyridaphenthion_CONF28_water

Title:	Pyridaphenthion_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393366
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_CONF28_water
S	1.158640	-1.732580	1.978526
P	2.041399	-0.446325	0.868093
O	1.503004	1.099919	0.991258
O	2.029909	-0.697046	-0.701233
O	3.556518	-0.221905	1.260805
O	-3.593828	2.386957	0.181302
N	-1.805617	1.007166	-0.113560
N	-0.533400	0.661877	0.100172
C	-2.568239	0.008514	-0.790009
C	0.222866	1.461680	0.751005
C	-2.398675	2.166119	0.344223
C	-0.205489	2.726425	1.241020
C	-1.490082	3.062700	1.027709
C	-2.560930	-1.285926	-0.289738
C	-3.268930	0.321265	-1.945834
C	1.375766	-1.811700	-1.343107
C	4.394737	0.909778	0.920307
C	-3.264346	-2.278131	-0.955652
C	-3.975802	-0.677038	-2.599881
C	-3.977684	-1.975009	-2.107260
C	2.316469	-2.980574	-1.479422
C	4.591974	1.112262	-0.561110
H	0.484183	3.375604	1.763425
H	-1.893271	4.001690	1.380568
H	-2.002310	-1.519851	0.607586
H	-3.250645	1.324657	-2.348849
H	0.479089	-2.087015	-0.786674
H	1.064321	-1.436459	-2.316425
H	3.989752	1.805308	1.392045
H	5.344131	0.682856	1.400995
H	-3.257106	-3.288010	-0.568216
H	-4.520826	-0.437518	-3.503079
H	-4.529360	-2.749484	-2.623168
H	2.603979	-3.377783	-0.505701
H	1.818984	-3.777935	-2.032111
H	3.218679	-2.706736	-2.026321
H	5.352607	1.882035	-0.695309
H	4.948340	0.206212	-1.050244
H	3.689872	1.456728	-1.064715

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	1.914883
P2	O5	1.581193
P2	O4	1.589269
P2	O3	1.641922
O3	C10	1.351794
O4	C16	1.443038
O5	C17	1.448881
O6	C11	1.226256
N7	C11	1.380020
N7	N8	1.335456
N7	C9	1.427053
N8	C10	1.278752
C9	C15	1.387340
C9	C14	1.387768
C10	C12	1.422386
C11	C13	1.447947
C12	C13	1.344902
C12	H23	1.081660
C13	H24	1.081098
C14	C18	1.386617
C14	H25	1.082575
C15	H26	1.081458
C15	C19	1.387103
C16	H27	1.090617
C16	C21	1.506576
C16	H28	1.088647
C17	H29	1.090194
C17	H30	1.088073
C17	C22	1.508144
C18	H31	1.081672
C18	C20	1.388141
C19	C20	1.388311
C19	H32	1.081752
C20	H33	1.081813
C21	H36	1.089986
C21	H35	1.090294
C21	H34	1.090215
C22	H38	1.089576
C22	H39	1.089065
C22	H37	1.090469

Solvation input


CPCM Dielectric	-0.03972619Eh
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	-1693.87443968	Eh
Nuclear Repulsion	2226.55433344	Eh
Electronic Energy	-3920.42877312	Eh
One Electron Energy	-6751.69260901	Eh
Two Electron Energy	2831.26383589	Eh
Potential Energy	-3382.26288721	Eh
Kinetic Energy	1688.38844753	Eh
Virial Ratio	2.00324925
Dispersion correction	-0.020369920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55771	-8.27137	2.28633
y	-5.62895	6.45203	0.82307
z	-13.47930	12.09142	-1.38789
μ [Debye]			7.11295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87443968	Eh
Final Single Point Energy	-1693.8948096
CPCM Dielectric	-0.03972619	Eh
Nuclear Repulsion	2226.55433344	Eh
Dispersion correction	-0.020369920	Eh

Report data

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