Pyridaphenthion_CONF49_water

Title:	Pyridaphenthion_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393348
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_CONF49_water
S	4.213601	0.354791	0.265726
P	2.321560	0.072314	0.300258
O	1.529321	1.494551	0.174868
O	1.678359	-0.504335	1.628669
O	1.710730	-0.856705	-0.839143
O	-3.622628	1.966385	-1.092095
N	-1.892536	0.834072	-0.133530
N	-0.601022	0.692094	0.173455
C	-2.687022	-0.313091	0.168359
C	0.209756	1.636237	-0.117608
C	-2.439432	1.928496	-0.774208
C	-0.189611	2.857701	-0.726689
C	-1.492163	2.991732	-1.034314
C	-3.824654	-0.191982	0.952850
C	-2.277696	-1.551883	-0.305028
C	2.258794	-1.594246	2.379638
C	2.239905	-0.890738	-2.183834
C	-4.564630	-1.326017	1.253855
C	-3.021113	-2.680371	0.006920
C	-4.167496	-2.569564	0.781607
C	1.842161	-2.937570	1.836609
C	1.928335	0.363217	-2.962267
H	0.535866	3.633368	-0.930356
H	-1.870520	3.885524	-1.510458
H	-4.125015	0.769881	1.345208
H	-1.382426	-1.637446	-0.907333
H	3.345398	-1.489085	2.393345
H	1.895956	-1.454323	3.396015
H	3.314907	-1.073062	-2.140274
H	1.767962	-1.758923	-2.639031
H	-5.449996	-1.235314	1.868731
H	-2.702876	-3.646618	-0.360739
H	-4.747386	-3.450854	1.021350
H	2.261546	-3.131734	0.849766
H	2.206143	-3.715248	2.508342
H	0.757187	-3.025942	1.780768
H	0.858312	0.572292	-2.975947
H	2.453682	1.235160	-2.571419
H	2.253654	0.222901	-3.993323

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	1.913323
P2	O5	1.591988
P2	O3	1.632827
P2	O4	1.584584
O3	C10	1.358996
O4	C16	1.445256
O5	C17	1.445468
O6	C11	1.225741
N7	N8	1.335068
N7	C11	1.381060
N7	C9	1.427700
N8	C10	1.278078
C9	C14	1.387191
C9	C15	1.387894
C10	C12	1.422128
C11	C13	1.447565
C12	H23	1.081414
C12	C13	1.345080
C13	H24	1.081079
C14	H25	1.081361
C14	C18	1.387157
C15	H26	1.082405
C15	C19	1.386891
C16	C21	1.507642
C16	H27	1.091767
C16	H28	1.088233
C17	C22	1.508455
C17	H30	1.087970
C17	H29	1.091224
C18	C20	1.388216
C18	H31	1.081745
C19	H32	1.081703
C19	C20	1.388025
C20	H33	1.081860
C21	H35	1.090179
C21	H34	1.089698
C21	H36	1.089998
C22	H39	1.090228
C22	H37	1.090343
C22	H38	1.090429

Solvation input


CPCM Dielectric	-0.04126490Eh
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	-1693.87576262	Eh
Nuclear Repulsion	2231.17702000	Eh
Electronic Energy	-3925.05278261	Eh
One Electron Energy	-6760.82426779	Eh
Two Electron Energy	2835.77148518	Eh
Potential Energy	-3382.26771420	Eh
Kinetic Energy	1688.39195159	Eh
Virial Ratio	2.00324795
Dispersion correction	-0.020426480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89385	1.49655	0.60270
y	-14.46802	13.41896	-1.04906
z	-3.17655	2.90210	-0.27445
μ [Debye]			3.15337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87576262	Eh
Final Single Point Energy	-1693.8961891
CPCM Dielectric	-0.0412649	Eh
Nuclear Repulsion	2231.17702	Eh
Dispersion correction	-0.020426480	Eh

Report data

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