Pyridaphenthion_CONF11_water

Title:	Pyridaphenthion_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393388
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_CONF11_water
S	1.173900	-1.484208	1.744154
P	2.015363	-0.168458	0.632502
O	1.429840	1.359371	0.777963
O	1.996107	-0.365400	-0.941387
O	3.542187	0.163295	0.902762
O	-3.712619	2.442152	-0.057239
N	-1.880935	1.108841	-0.302187
N	-0.597442	0.817196	-0.078504
C	-2.607296	0.055525	-0.934467
C	0.134356	1.667559	0.534874
C	-2.510894	2.265532	0.110407
C	-0.334601	2.936030	0.975096
C	-1.630171	3.219483	0.751900
C	-3.340402	0.298335	-2.087052
C	-2.529706	-1.221784	-0.395882
C	1.548978	-1.577349	-1.585920
C	4.231482	-0.175890	2.127965
C	-4.012260	-0.751541	-2.696030
C	-3.198246	-2.265534	-1.017512
C	-3.945973	-2.031965	-2.163537
C	2.640848	-2.614807	-1.632221
C	4.992878	-1.465531	1.965281
H	0.333775	3.630112	1.466351
H	-2.063755	4.158849	1.065501
H	-3.374013	1.287167	-2.523407
H	-1.942963	-1.402252	0.495875
H	0.660562	-1.956298	-1.078249
H	1.256130	-1.268194	-2.587465
H	4.901395	0.659443	2.323230
H	3.522979	-0.237583	2.954718
H	-4.582488	-0.566240	-3.596288
H	-3.136528	-3.261516	-0.599820
H	-4.469902	-2.847033	-2.644696
H	2.919301	-2.953631	-0.633553
H	2.284915	-3.481747	-2.189484
H	3.531180	-2.236301	-2.133898
H	5.707489	-1.407425	1.144444
H	5.549573	-1.670026	2.880161
H	4.321815	-2.305795	1.786290

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	1.917036
P2	O5	1.585652
P2	O4	1.586280
P2	O3	1.642637
O3	C10	1.353644
O4	C16	1.443665
O5	C17	1.446132
O6	C11	1.226150
N7	C11	1.380223
N7	N8	1.335082
N7	C9	1.427184
N8	C10	1.278624
C9	C14	1.387391
C9	C15	1.388385
C10	C12	1.422229
C11	C13	1.448174
C12	H23	1.081577
C12	C13	1.344866
C13	H24	1.081087
C14	H25	1.081353
C14	C18	1.387259
C15	C19	1.386645
C15	H26	1.082620
C16	H27	1.091153
C16	C21	1.506865
C16	H28	1.088315
C17	C22	1.506441
C17	H29	1.088436
C17	H30	1.090552
C18	C20	1.388319
C18	H31	1.081647
C19	H32	1.081784
C19	C20	1.388173
C20	H33	1.081828
C21	H36	1.089788
C21	H35	1.090328
C21	H34	1.090722
C22	H37	1.089871
C22	H39	1.090141
C22	H38	1.090290

Solvation input


CPCM Dielectric	-0.03697547Eh
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	-1693.87493220	Eh
Nuclear Repulsion	2214.64739160	Eh
Electronic Energy	-3908.52232380	Eh
One Electron Energy	-6728.20334025	Eh
Two Electron Energy	2819.68101646	Eh
Potential Energy	-3382.27775435	Eh
Kinetic Energy	1688.40282216	Eh
Virial Ratio	2.00324100
Dispersion correction	-0.019747475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39433	-10.10245	2.29188
y	-14.43515	14.07565	-0.35950
z	-4.44076	4.24700	-0.19376
μ [Debye]			5.91726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.8749322	Eh
Final Single Point Energy	-1693.89467967
CPCM Dielectric	-0.03697547	Eh
Nuclear Repulsion	2214.6473916	Eh
Dispersion correction	-0.019747475	Eh

Report data

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