Pyridaphenthion_CONF108_water

Title:	Pyridaphenthion_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393390
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_CONF108_water
S	4.245216	0.077586	-0.526126
P	2.356509	-0.104015	-0.273094
O	1.617108	1.305276	-0.628006
O	1.869184	-0.531125	1.177883
O	1.557998	-1.094940	-1.220461
O	-3.629958	2.209923	-0.695010
N	-1.830148	0.928639	-0.124504
N	-0.518223	0.674337	-0.124781
C	-2.627788	-0.155655	0.349839
C	0.281902	1.552274	-0.595565
C	-2.413372	2.070138	-0.640945
C	-0.141123	2.814151	-1.098383
C	-1.463192	3.057036	-1.108393
C	-2.376639	-1.431370	-0.138305
C	-3.614602	0.056105	1.303226
C	2.558195	-0.134202	2.383416
C	1.789796	-2.522040	-1.173494
C	-3.127274	-2.500764	0.325949
C	-4.365801	-1.019649	1.753376
C	-4.128504	-2.297372	1.265456
C	2.422955	1.341419	2.666964
C	1.138321	-3.144069	-2.379101
H	0.582074	3.533445	-1.457955
H	-1.863344	3.987147	-1.487166
H	-1.597923	-1.592140	-0.873093
H	-3.790088	1.041926	1.710735
H	2.095178	-0.726465	3.169991
H	3.606441	-0.428503	2.309447
H	2.864602	-2.716513	-1.166838
H	1.363579	-2.917222	-0.250630
H	-2.930400	-3.494088	-0.054514
H	-5.134294	-0.855258	2.496683
H	-4.716751	-3.132399	1.622000
H	2.952064	1.952545	1.935361
H	1.378607	1.651536	2.695250
H	2.859769	1.551377	3.643397
H	0.064116	-2.957561	-2.394920
H	1.574232	-2.775059	-3.306999
H	1.288360	-4.222886	-2.343198

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	1.914215
P2	O3	1.630576
P2	O4	1.589101
P2	O5	1.586523
O3	C10	1.358247
O4	C16	1.444159
O5	C17	1.446565
O6	C11	1.225783
N7	C9	1.427209
N7	C11	1.381985
N7	N8	1.336345
N8	C10	1.277737
C9	C15	1.388377
C9	C14	1.388816
C10	C12	1.422712
C11	C13	1.447521
C12	C13	1.344232
C12	H23	1.081522
C13	H24	1.081063
C14	C18	1.386574
C14	H25	1.082663
C15	H26	1.081065
C15	C19	1.387149
C16	H28	1.091286
C16	C21	1.508690
C16	H27	1.088054
C17	H30	1.090646
C17	H29	1.092278
C17	C22	1.504935
C18	C20	1.387985
C18	H31	1.081760
C19	C20	1.388147
C19	H32	1.081717
C20	H33	1.081863
C21	H34	1.090263
C21	H35	1.089787
C21	H36	1.090096
C22	H39	1.089792
C22	H38	1.089579
C22	H37	1.090391

Solvation input


CPCM Dielectric	-0.04039681Eh
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	-1693.87621780	Eh
Nuclear Repulsion	2218.41444169	Eh
Electronic Energy	-3912.29065949	Eh
One Electron Energy	-6735.21463745	Eh
Two Electron Energy	2822.92397796	Eh
Potential Energy	-3382.25977944	Eh
Kinetic Energy	1688.38356164	Eh
Virial Ratio	2.00325320
Dispersion correction	-0.019655261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94697	2.42717	0.48020
y	-11.75479	10.84555	-0.90924
z	6.51453	-5.45342	1.06112
μ [Debye]			3.75574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.8762178	Eh
Final Single Point Energy	-1693.89587306
CPCM Dielectric	-0.04039681	Eh
Nuclear Repulsion	2218.41444169	Eh
Dispersion correction	-0.019655261	Eh

Report data

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