Pyridaphenthion_CONF4_water

Title:	Pyridaphenthion_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393354
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_CONF4_water
S	1.322277	-1.974094	1.356160
P	2.178039	-0.467059	0.539784
O	1.582650	1.011359	0.917782
O	2.209993	-0.366834	-1.041263
O	3.697086	-0.214858	0.930646
O	-3.509361	2.378988	0.186063
N	-1.723562	1.021958	-0.208977
N	-0.454256	0.654079	-0.017969
C	-2.483118	0.095348	-0.984626
C	0.295846	1.382814	0.716982
C	-2.319444	2.133973	0.351534
C	-0.139724	2.585864	1.338321
C	-1.421163	2.946406	1.144773
C	-3.158329	0.514942	-2.121628
C	-2.500365	-1.237075	-0.598016
C	2.186483	-1.530219	-1.900609
C	4.247147	-0.592182	2.212333
C	-3.862661	-0.414202	-2.872722
C	-3.202143	-2.159271	-1.359142
C	-3.888473	-1.749577	-2.493754
C	0.793485	-1.801901	-2.407501
C	3.735702	0.261174	3.346625
H	0.543165	3.172747	1.937777
H	-1.828515	3.843567	1.589789
H	-3.122584	1.549092	-2.435315
H	-1.960656	-1.553915	0.285173
H	2.865837	-1.294536	-2.717631
H	2.587228	-2.397671	-1.374248
H	4.039723	-1.648348	2.391716
H	5.322220	-0.475916	2.091526
H	-4.387164	-0.091479	-3.761972
H	-3.214226	-3.198524	-1.059831
H	-4.436943	-2.470063	-3.085614
H	0.118120	-2.080908	-1.600183
H	0.379819	-0.939879	-2.930873
H	0.832733	-2.632799	-3.112188
H	3.912969	1.321299	3.167546
H	2.671962	0.107546	3.530166
H	4.266707	-0.017798	4.257135

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	1.915712
P2	O4	1.584543
P2	O3	1.638014
P2	O5	1.588673
O3	C10	1.354313
O4	C16	1.446545
O5	C17	1.444874
O6	C11	1.226098
N7	C9	1.427292
N7	N8	1.335274
N7	C11	1.380516
N8	C10	1.278226
C9	C14	1.387351
C9	C15	1.387485
C10	C12	1.422362
C11	C13	1.447821
C12	C13	1.345190
C12	H23	1.081719
C13	H24	1.081144
C14	H25	1.081269
C14	C18	1.386915
C15	H26	1.082449
C15	C19	1.386453
C16	H28	1.090929
C16	H27	1.088390
C16	C21	1.507048
C17	H30	1.088069
C17	H29	1.091187
C17	C22	1.508778
C18	C20	1.388348
C18	H31	1.081674
C19	H32	1.081564
C19	C20	1.387891
C20	H33	1.081766
C21	H36	1.090191
C21	H35	1.090009
C21	H34	1.088910
C22	H37	1.089660
C22	H38	1.090336
C22	H39	1.090330

Solvation input


CPCM Dielectric	-0.03790759Eh
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	-1693.87568258	Eh
Nuclear Repulsion	2232.55736013	Eh
Electronic Energy	-3926.43304270	Eh
One Electron Energy	-6764.19158605	Eh
Two Electron Energy	2837.75854334	Eh
Potential Energy	-3382.28117687	Eh
Kinetic Energy	1688.40549430	Eh
Virial Ratio	2.00323985
Dispersion correction	-0.020805465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.63562	-3.32427	2.31135
y	-7.16187	7.01048	-0.15139
z	-3.26988	3.23367	-0.03622
μ [Debye]			5.88829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87568258	Eh
Final Single Point Energy	-1693.89648804
CPCM Dielectric	-0.03790759	Eh
Nuclear Repulsion	2232.55736013	Eh
Dispersion correction	-0.020805465	Eh

Report data

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