Pyridaphenthion_CONF10_water

Title:	Pyridaphenthion_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393396
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_CONF10_water
S	1.233418	-1.572566	1.504544
P	2.035084	-0.157672	0.490000
O	1.429794	1.342193	0.782080
O	1.983859	-0.216400	-1.093478
O	3.567441	0.157997	0.748782
O	-3.798820	2.273130	0.423754
N	-1.931071	1.091881	-0.133452
N	-0.623018	0.843206	-0.039136
C	-2.655080	0.095626	-0.855446
C	0.107932	1.618340	0.668063
C	-2.582741	2.133317	0.495967
C	-0.388588	2.763664	1.348068
C	-1.707808	3.007793	1.248223
C	-2.478584	-1.235945	-0.504993
C	-3.490985	0.450206	-1.903596
C	1.541741	-1.377134	-1.832005
C	4.238436	-0.169894	1.989366
C	-3.151533	-2.221543	-1.210617
C	-4.165951	-0.543472	-2.597525
C	-4.001306	-1.877928	-2.252901
C	2.644228	-2.392873	-1.978457
C	4.993883	-1.465586	1.852477
H	0.275558	3.397321	1.919992
H	-2.163233	3.851191	1.747947
H	-1.815477	-1.503505	0.307923
H	-3.603744	1.484821	-2.195387
H	0.664648	-1.807636	-1.346423
H	1.231195	-0.987780	-2.799574
H	4.909999	0.664073	2.183516
H	3.519274	-0.217301	2.808314
H	-3.013347	-3.259249	-0.938813
H	-4.816837	-0.270064	-3.416810
H	-4.529111	-2.647975	-2.799346
H	3.524416	-1.962216	-2.455328
H	2.937761	-2.812969	-1.015779
H	2.291593	-3.212476	-2.605215
H	5.727623	-1.418132	1.047884
H	5.527810	-1.667924	2.781478
H	4.321399	-2.302489	1.664517

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	1.916740
P2	O5	1.585791
P2	O4	1.585394
P2	O3	1.643558
O3	C10	1.355203
O4	C16	1.445058
O5	C17	1.448032
O6	C11	1.226218
N7	C11	1.380374
N7	N8	1.334817
N7	C9	1.427581
N8	C10	1.278769
C9	C15	1.386753
C9	C14	1.388182
C10	C12	1.421515
C11	C13	1.447793
C12	H23	1.081530
C12	C13	1.345329
C13	H24	1.080952
C14	C18	1.386423
C14	H25	1.082650
C15	H26	1.080872
C15	C19	1.387268
C16	H28	1.088221
C16	C21	1.506204
C16	H27	1.091061
C17	H29	1.088206
C17	H30	1.090925
C17	C22	1.506073
C18	H31	1.081576
C18	C20	1.387999
C19	C20	1.388037
C19	H32	1.081495
C20	H33	1.081736
C21	H35	1.090592
C21	H34	1.089772
C21	H36	1.090379
C22	H37	1.089952
C22	H38	1.090441
C22	H39	1.089941

Solvation input


CPCM Dielectric	-0.03683446Eh
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	-1693.87491733	Eh
Nuclear Repulsion	2215.71466735	Eh
Electronic Energy	-3909.58958468	Eh
One Electron Energy	-6730.34960937	Eh
Two Electron Energy	2820.76002468	Eh
Potential Energy	-3382.28252155	Eh
Kinetic Energy	1688.40760422	Eh
Virial Ratio	2.00323815
Dispersion correction	-0.019743764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26186	-10.01411	2.24775
y	-13.48555	13.24172	-0.24383
z	-5.40485	5.18089	-0.22395
μ [Debye]			5.77498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87491733	Eh
Final Single Point Energy	-1693.8946611
CPCM Dielectric	-0.03683446	Eh
Nuclear Repulsion	2215.71466735	Eh
Dispersion correction	-0.019743764	Eh

Report data

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