Pyridaphenthion_CONF69_water

Title:	Pyridaphenthion_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393334
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_CONF69_water
S	0.917156	-1.714142	1.927722
P	1.894362	-0.460906	0.864560
O	1.408179	1.102657	0.889609
O	1.938499	-0.865990	-0.669325
O	3.381037	-0.117053	1.314904
O	-3.610186	2.578078	-0.065432
N	-1.894369	1.087289	-0.247839
N	-0.641180	0.696352	0.004344
C	-2.705864	0.070791	-0.834276
C	0.149169	1.504588	0.601284
C	-2.428610	2.308828	0.116546
C	-0.212010	2.827199	0.979438
C	-1.475010	3.212051	0.726549
C	-2.688259	-1.197708	-0.270509
C	-3.465886	0.333950	-1.965594
C	2.549814	-0.035029	-1.687245
C	4.266601	-1.123793	1.851983
C	-3.440017	-2.211334	-0.844235
C	-4.221822	-0.685139	-2.525356
C	-4.213833	-1.956242	-1.967603
C	2.973322	-0.924437	-2.826095
C	4.633421	-2.186699	0.845710
H	0.510809	3.480441	1.449365
H	-1.828978	4.198452	0.992034
H	-2.082949	-1.393981	0.605138
H	-3.456836	1.311958	-2.425434
H	1.812642	0.699979	-2.013683
H	3.408875	0.499725	-1.279659
H	5.146644	-0.568056	2.168233
H	3.807228	-1.562705	2.739119
H	-3.423083	-3.199828	-0.405668
H	-4.813168	-0.483309	-3.408227
H	-4.803511	-2.747046	-2.411486
H	3.403425	-0.308730	-3.615699
H	3.729391	-1.643341	-2.510758
H	2.127414	-1.466395	-3.248626
H	3.784868	-2.817914	0.582048
H	5.047892	-1.754555	-0.065201
H	5.394620	-2.832029	1.284315

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	1.912027
P2	O4	1.587087
P2	O5	1.590989
P2	O3	1.637599
O3	C10	1.352696
O4	C16	1.449263
O5	C17	1.444369
O6	C11	1.225452
N7	C11	1.382153
N7	N8	1.336754
N7	C9	1.426780
N8	C10	1.278372
C9	C15	1.388080
C9	C14	1.388248
C10	C12	1.422234
C11	C13	1.448195
C12	H23	1.081676
C12	C13	1.344334
C13	H24	1.081093
C14	C18	1.386268
C14	H25	1.082442
C15	H26	1.080756
C15	C19	1.386836
C16	C21	1.505784
C16	H27	1.090973
C16	H28	1.090905
C17	C22	1.508944
C17	H30	1.091182
C17	H29	1.087811
C18	H31	1.081549
C18	C20	1.387739
C19	C20	1.388112
C19	H32	1.081613
C20	H33	1.081722
C21	H34	1.089751
C21	H36	1.089868
C21	H35	1.089909
C22	H39	1.090068
C22	H37	1.089951
C22	H38	1.090089

Solvation input


CPCM Dielectric	-0.04223709Eh
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	-1693.87668806	Eh
Nuclear Repulsion	2205.11902907	Eh
Electronic Energy	-3898.99571713	Eh
One Electron Energy	-6709.11700446	Eh
Two Electron Energy	2810.12128733	Eh
Potential Energy	-3382.27379840	Eh
Kinetic Energy	1688.39711033	Eh
Virial Ratio	2.00324543
Dispersion correction	-0.019583814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.11799	-11.87638	3.24160
y	-8.86643	9.40712	0.54069
z	-11.80575	10.82162	-0.98413
μ [Debye]			8.71983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87668806	Eh
Final Single Point Energy	-1693.89627188
CPCM Dielectric	-0.04223709	Eh
Nuclear Repulsion	2205.11902907	Eh
Dispersion correction	-0.019583814	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License