Pyridaphenthion_CONF19_water

Title:	Pyridaphenthion_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393375
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_CONF19_water
S	1.783081	-0.934121	-1.621856
P	2.195408	-0.283856	0.133860
O	1.601457	1.210857	0.474622
O	3.709231	-0.041975	0.534799
O	1.744233	-1.166848	1.370897
O	-3.514684	2.442280	-0.308359
N	-1.855576	0.932213	0.094331
N	-0.572237	0.613605	0.281797
C	-2.711452	-0.199794	-0.060966
C	0.302278	1.546123	0.307847
C	-2.330763	2.216048	-0.083536
C	-0.015596	2.926288	0.183750
C	-1.311198	3.240298	0.005990
C	-3.865865	-0.330241	0.697213
C	-2.342850	-1.181367	-0.971445
C	4.539995	1.056520	0.097690
C	0.935102	-2.358646	1.269842
C	-4.660687	-1.455954	0.530523
C	-3.140499	-2.304849	-1.124666
C	-4.303158	-2.442215	-0.378764
C	4.809903	1.065949	-1.385621
C	1.801929	-3.588730	1.203468
H	0.760324	3.678314	0.230408
H	-1.631137	4.266738	-0.106300
H	-4.138917	0.421683	1.424835
H	-1.435157	-1.073630	-1.551480
H	4.092393	1.995851	0.422869
H	5.466725	0.922416	0.651918
H	0.315051	-2.357491	2.164769
H	0.274487	-2.291950	0.404913
H	-5.560425	-1.562557	1.121606
H	-2.852000	-3.069199	-1.833862
H	-4.927070	-3.317550	-0.502181
H	5.220832	0.117112	-1.726259
H	3.920316	1.292220	-1.970770
H	5.547079	1.842025	-1.590047
H	2.407835	-3.603274	0.297525
H	2.461958	-3.660967	2.067546
H	1.165709	-4.473545	1.194535

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	1.917132
P2	O4	1.584588
P2	O5	1.585400
P2	O3	1.644100
O3	C10	1.352066
O4	C16	1.444965
O5	C17	1.444052
O6	C11	1.226130
N7	N8	1.335520
N7	C11	1.380461
N7	C9	1.427614
N8	C10	1.278689
C9	C14	1.387271
C9	C15	1.388641
C10	C12	1.421724
C11	C13	1.447970
C12	C13	1.344911
C12	H23	1.081560
C13	H24	1.080994
C14	H25	1.081379
C14	C18	1.388077
C15	H26	1.082568
C15	C19	1.386338
C16	H27	1.090152
C16	H28	1.088109
C16	C21	1.507697
C17	C22	1.506287
C17	H29	1.088742
C17	H30	1.090396
C18	C20	1.388287
C18	H31	1.081791
C19	H32	1.081860
C19	C20	1.388170
C20	H33	1.081993
C21	H34	1.088664
C21	H35	1.088560
C21	H36	1.089730
C22	H38	1.089719
C22	H39	1.089841
C22	H37	1.089985

Solvation input


CPCM Dielectric	-0.03756104Eh
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	-1693.87333227	Eh
Nuclear Repulsion	2221.70322188	Eh
Electronic Energy	-3915.57655414	Eh
One Electron Energy	-6742.12135096	Eh
Two Electron Energy	2826.54479682	Eh
Potential Energy	-3382.26895191	Eh
Kinetic Energy	1688.39561965	Eh
Virial Ratio	2.00324433
Dispersion correction	-0.019963824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.92583	-6.11063	1.81520
y	-9.40208	9.64283	0.24075
z	0.84872	0.15210	1.00082
μ [Debye]			5.30411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87333227	Eh
Final Single Point Energy	-1693.89329609
CPCM Dielectric	-0.03756104	Eh
Nuclear Repulsion	2221.70322188	Eh
Dispersion correction	-0.019963824	Eh

Report data

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