Pyridaphenthion_CONF97_water

Title:	Pyridaphenthion_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393318
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_CONF97_water
S	4.139789	0.509754	-0.254545
P	2.259533	0.180719	-0.104168
O	1.436188	1.567914	-0.353893
O	1.688628	-0.272461	1.303566
O	1.630154	-0.877854	-1.108234
O	-3.814503	2.293147	0.143910
N	-1.989613	0.932067	0.002979
N	-0.671260	0.735848	-0.096726
C	-2.728932	-0.256198	0.283780
C	0.092547	1.744562	-0.273567
C	-2.608844	2.166504	-0.036196
C	-0.381986	3.080463	-0.399221
C	-1.707997	3.271424	-0.288234
C	-2.282285	-1.095343	1.296075
C	-3.851046	-0.584013	-0.464451
C	2.370901	-1.216575	2.159256
C	2.047257	-0.962528	-2.491071
C	-2.967832	-2.270791	1.561743
C	-4.534897	-1.757812	-0.183504
C	-4.098144	-2.602392	0.827548
C	2.225027	-2.636265	1.672932
C	2.910434	-2.179054	-2.697065
H	0.307312	3.895797	-0.571376
H	-2.144128	4.258216	-0.358644
H	-1.402135	-0.838131	1.870733
H	-4.182480	0.050321	-1.274565
H	3.420537	-0.929753	2.246478
H	1.904911	-1.086618	3.133764
H	1.128576	-1.019500	-3.072789
H	2.573077	-0.053995	-2.789510
H	-2.617571	-2.924419	2.349329
H	-5.407326	-2.016036	-0.768589
H	-4.633610	-3.518373	1.038736
H	2.763458	-2.811988	0.741320
H	2.642203	-3.307129	2.424228
H	1.178126	-2.903670	1.530134
H	3.839734	-2.106137	-2.132422
H	2.390997	-3.091106	-2.403350
H	3.164615	-2.263469	-3.753794

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	1.914743
P2	O3	1.632351
P2	O4	1.585251
P2	O5	1.588976
O3	C10	1.357582
O4	C16	1.445356
O5	C17	1.446853
O6	C11	1.225598
N7	C9	1.427381
N7	N8	1.336599
N7	C11	1.381599
N8	C10	1.277567
C9	C15	1.387967
C9	C14	1.388668
C10	C12	1.423236
C11	C13	1.447721
C12	H23	1.081452
C12	C13	1.344280
C13	H24	1.081169
C14	H25	1.082152
C14	C18	1.386446
C15	C19	1.387223
C15	H26	1.080978
C16	H28	1.087980
C16	C21	1.507750
C16	H27	1.091609
C17	H30	1.091322
C17	H29	1.088860
C17	C22	1.505803
C18	H31	1.081760
C18	C20	1.388023
C19	C20	1.387910
C19	H32	1.081728
C20	H33	1.081825
C21	H34	1.090269
C21	H36	1.089908
C21	H35	1.090202
C22	H39	1.090142
C22	H38	1.089918
C22	H37	1.089834

Solvation input


CPCM Dielectric	-0.04028973Eh
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	-1693.87499937	Eh
Nuclear Repulsion	2210.50137905	Eh
Electronic Energy	-3904.37637842	Eh
One Electron Energy	-6719.60281047	Eh
Two Electron Energy	2815.22643205	Eh
Potential Energy	-3382.26463276	Eh
Kinetic Energy	1688.38963339	Eh
Virial Ratio	2.00324887
Dispersion correction	-0.019408800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52265	-1.82458	0.69807
y	-19.70188	18.52838	-1.17349
z	-1.44186	0.99118	-0.45068
μ [Debye]			3.65481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87499937	Eh
Final Single Point Energy	-1693.89440817
CPCM Dielectric	-0.04028973	Eh
Nuclear Repulsion	2210.50137905	Eh
Dispersion correction	-0.019408800	Eh

Report data

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