Pyridaphenthion_CONF16_water

Title:	Pyridaphenthion_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393378
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_CONF16_water
S	1.841736	-0.506853	-1.897730
P	2.200569	-0.090397	-0.061121
O	1.567922	1.343418	0.447582
O	3.706542	0.164019	0.365832
O	1.767366	-1.115956	1.062569
O	-3.648029	2.283261	-0.033771
N	-1.875657	0.861800	0.157645
N	-0.565779	0.623378	0.255331
C	-2.657922	-0.315415	-0.039345
C	0.243183	1.607541	0.363310
C	-2.444369	2.119922	0.130717
C	-0.174722	2.965839	0.408303
C	-1.495266	3.200625	0.303115
C	-2.247311	-1.226882	-1.003061
C	-3.777435	-0.564994	0.741985
C	4.620393	0.908262	-0.477145
C	0.958658	-2.293514	0.835720
C	-2.968582	-2.395940	-1.188841
C	-4.496171	-1.734892	0.541956
C	-4.097178	-2.650514	-0.421823
C	5.589911	-0.032018	-1.143229
C	-0.031205	-2.437847	1.960979
H	0.547422	3.763319	0.518744
H	-1.891363	4.206495	0.317065
H	-1.365769	-1.029551	-1.599603
H	-4.079097	0.126838	1.515825
H	4.071334	1.493432	-1.217064
H	5.130597	1.606498	0.184396
H	0.449603	-2.218105	-0.125327
H	1.637312	-3.145536	0.793407
H	-2.648227	-3.105145	-1.940201
H	-5.368017	-1.932115	1.151223
H	-4.662541	-3.560509	-0.572365
H	6.300290	0.546193	-1.734432
H	6.155221	-0.608150	-0.410976
H	5.077645	-0.721922	-1.813447
H	0.463123	-2.514999	2.929703
H	-0.734174	-1.605680	1.989323
H	-0.602798	-3.353382	1.806122

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	1.917115
P2	O3	1.647679
P2	O4	1.585866
P2	O5	1.581808
O3	C10	1.353439
O4	C16	1.449011
O5	C17	1.446413
O6	C11	1.225779
N7	N8	1.334979
N7	C11	1.380952
N7	C9	1.427088
N8	C10	1.278537
C9	C15	1.387831
C9	C14	1.388568
C10	C12	1.421845
C11	C13	1.448598
C12	H23	1.081510
C12	C13	1.345372
C13	H24	1.081139
C14	H25	1.082552
C14	C18	1.386161
C15	H26	1.080953
C15	C19	1.387535
C16	H28	1.088797
C16	C21	1.505908
C16	H27	1.091499
C17	H30	1.090093
C17	C22	1.505612
C17	H29	1.090154
C18	C20	1.388111
C18	H31	1.081731
C19	C20	1.387959
C19	H32	1.081766
C20	H33	1.081845
C21	H34	1.090178
C21	H36	1.089760
C21	H35	1.089816
C22	H37	1.090293
C22	H38	1.089711
C22	H39	1.090369

Solvation input


CPCM Dielectric	-0.03609658Eh
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	-1693.87531079	Eh
Nuclear Repulsion	2234.02473985	Eh
Electronic Energy	-3927.90005064	Eh
One Electron Energy	-6766.62764033	Eh
Two Electron Energy	2838.72758969	Eh
Potential Energy	-3382.27047242	Eh
Kinetic Energy	1688.39516163	Eh
Virial Ratio	2.00324577
Dispersion correction	-0.021112270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.97456	-4.24193	1.73262
y	-11.08277	10.93890	-0.14388
z	2.41979	-1.62974	0.79005
μ [Debye]			4.85401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87531079	Eh
Final Single Point Energy	-1693.89642306
CPCM Dielectric	-0.03609658	Eh
Nuclear Repulsion	2234.02473985	Eh
Dispersion correction	-0.021112270	Eh

Report data

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