Pyridaphenthion_CONF84_water

Title:	Pyridaphenthion_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393327
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_CONF84_water
S	1.917299	-0.887582	-1.595187
P	2.343306	-0.362138	0.197469
O	1.596665	1.019246	0.693202
O	3.849265	0.029791	0.507497
O	2.162702	-1.380203	1.396618
O	-3.417025	2.366511	-0.476708
N	-1.798787	0.820198	-0.066856
N	-0.553840	0.469521	0.255509
C	-2.707443	-0.277502	-0.159565
C	0.338851	1.380464	0.351820
C	-2.237975	2.115441	-0.251274
C	0.075109	2.761653	0.142414
C	-1.191810	3.110203	-0.148073
C	-3.350799	-0.543862	-1.359032
C	-2.899457	-1.088050	0.948735
C	4.732509	0.578850	-0.493203
C	0.927849	-1.944890	1.891114
C	-4.201420	-1.635783	-1.443600
C	-3.746197	-2.182393	0.852363
C	-4.401950	-2.454301	-0.340279
C	4.388416	2.001236	-0.857130
C	0.317434	-2.959721	0.957669
H	0.871046	3.489641	0.223324
H	-1.470346	4.142457	-0.308563
H	-3.177841	0.080520	-2.225486
H	-2.387733	-0.872577	1.877874
H	5.721017	0.520800	-0.042303
H	4.725127	-0.066437	-1.373048
H	1.212239	-2.415037	2.830602
H	0.226122	-1.143527	2.121402
H	-4.702084	-1.849951	-2.378245
H	-3.895856	-2.818761	1.714004
H	-5.063517	-3.307062	-0.412631
H	3.438948	2.072707	-1.388010
H	4.349134	2.643688	0.022160
H	5.163537	2.388439	-1.518818
H	-0.530969	-3.422612	1.462959
H	-0.046018	-2.511351	0.035267
H	1.026674	-3.748325	0.706536

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	1.916035
P2	O4	1.586707
P2	O5	1.583361
P2	O3	1.646647
O3	C10	1.352448
O4	C16	1.443255
O5	C17	1.445081
O6	C11	1.226383
N7	C11	1.380055
N7	C9	1.428004
N7	N8	1.332962
N8	C10	1.279058
C9	C14	1.386930
C9	C15	1.386429
C10	C12	1.421652
C11	C13	1.447295
C12	H23	1.081679
C12	C13	1.345717
C13	H24	1.081151
C14	H25	1.081901
C14	C18	1.386723
C15	H26	1.082400
C15	C19	1.387027
C16	H27	1.088039
C16	C21	1.507987
C16	H28	1.091136
C17	C22	1.507915
C17	H29	1.088372
C17	H30	1.089787
C18	C20	1.388345
C18	H31	1.081709
C19	H32	1.081567
C19	C20	1.387927
C20	H33	1.081715
C21	H34	1.090152
C21	H36	1.090215
C21	H35	1.089697
C22	H39	1.089947
C22	H38	1.088099
C22	H37	1.090584

Solvation input


CPCM Dielectric	-0.04073137Eh
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	-1693.87244894	Eh
Nuclear Repulsion	2234.79570100	Eh
Electronic Energy	-3928.66814994	Eh
One Electron Energy	-6768.11374532	Eh
Two Electron Energy	2839.44559538	Eh
Potential Energy	-3382.27816137	Eh
Kinetic Energy	1688.40571243	Eh
Virial Ratio	2.00323781
Dispersion correction	-0.021382608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.75448	-1.37011	1.38436
y	-5.58394	5.74112	0.15718
z	1.43172	-0.38784	1.04388
μ [Debye]			4.42511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87244894	Eh
Final Single Point Energy	-1693.89383155
CPCM Dielectric	-0.04073137	Eh
Nuclear Repulsion	2234.795701	Eh
Dispersion correction	-0.021382608	Eh

Report data

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