Pyridaphenthion_CONF92_water

Title:	Pyridaphenthion_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393322
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_CONF92_water
S	4.170855	0.509742	0.722561
P	2.389563	0.157265	0.125828
O	1.356054	1.298677	0.668055
O	1.749708	-1.241165	0.538666
O	2.063577	0.222810	-1.427905
O	-3.511567	1.887521	-1.425772
N	-2.003512	0.787467	-0.120147
N	-0.784195	0.618104	0.390727
C	-2.915842	-0.268901	0.182928
C	0.121010	1.477488	0.111040
C	-2.382566	1.824079	-0.954382
C	-0.101041	2.622650	-0.699590
C	-1.335785	2.788790	-1.208257
C	-2.553273	-1.570671	-0.130487
C	-4.124334	0.004566	0.805799
C	1.998736	-1.876569	1.812156
C	2.945522	-0.316162	-2.439768
C	-3.411930	-2.612184	0.187599
C	-4.978133	-1.043952	1.115457
C	-4.626489	-2.351126	0.806499
C	1.308941	-1.181298	2.959187
C	2.935368	-1.823476	-2.481956
H	0.700576	3.323506	-0.888714
H	-1.578526	3.631743	-1.840284
H	-1.607685	-1.773756	-0.616293
H	-4.394217	1.018368	1.068823
H	1.620446	-2.889289	1.688773
H	3.076306	-1.935111	1.975983
H	2.573832	0.101743	-3.372842
H	3.953202	0.069922	-2.274998
H	-3.129130	-3.627909	-0.054168
H	-5.920112	-0.835254	1.604701
H	-5.295604	-3.164848	1.052356
H	1.716724	-0.188242	3.149477
H	0.235729	-1.094919	2.792440
H	1.458506	-1.773499	3.862395
H	3.388243	-2.267751	-1.595797
H	1.925038	-2.215802	-2.596492
H	3.518415	-2.148703	-3.344195

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	1.911369
P2	O3	1.632474
P2	O5	1.588914
P2	O4	1.592312
O3	C10	1.366592
O4	C16	1.444829
O5	C17	1.446439
O6	C11	1.225103
N7	N8	1.332820
N7	C11	1.383544
N7	C9	1.428326
N8	C10	1.279125
C9	C15	1.386797
C9	C14	1.387188
C10	C12	1.420501
C11	C13	1.445984
C12	C13	1.345711
C12	H23	1.081461
C13	H24	1.081180
C14	C18	1.386802
C14	H25	1.082307
C15	H26	1.081579
C15	C19	1.387174
C16	C21	1.508277
C16	H28	1.091524
C16	H27	1.088085
C17	H30	1.091618
C17	H29	1.087853
C17	C22	1.507938
C18	C20	1.387927
C18	H31	1.081723
C19	C20	1.388457
C19	H32	1.081776
C20	H33	1.081806
C21	H35	1.089518
C21	H34	1.090256
C21	H36	1.090347
C22	H37	1.089841
C22	H38	1.089865
C22	H39	1.090492

Solvation input


CPCM Dielectric	-0.03870425Eh
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	-1693.87512607	Eh
Nuclear Repulsion	2211.07520770	Eh
Electronic Energy	-3904.95033377	Eh
One Electron Energy	-6720.66923926	Eh
Two Electron Energy	2815.71890549	Eh
Potential Energy	-3382.25925338	Eh
Kinetic Energy	1688.38412731	Eh
Virial Ratio	2.00325222
Dispersion correction	-0.019621001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21844	0.48694	0.70538
y	-15.25277	14.08474	-1.16803
z	0.15481	-0.31600	-0.16119
μ [Debye]			3.49238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87512607	Eh
Final Single Point Energy	-1693.89474707
CPCM Dielectric	-0.03870425	Eh
Nuclear Repulsion	2211.0752077	Eh
Dispersion correction	-0.019621001	Eh

Report data

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