Pyridaphenthion_CONF2_water

Title:	Pyridaphenthion_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393374
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_CONF2_water
S	1.362414	-2.153515	1.309354
P	2.164088	-0.606847	0.513326
O	1.591735	0.839800	1.044106
O	2.116878	-0.439025	-1.060727
O	3.704394	-0.353068	0.797310
O	-3.520360	2.227727	0.545185
N	-1.728275	0.940826	-0.027473
N	-0.453163	0.566335	0.110132
C	-2.477450	0.108083	-0.911095
C	0.301126	1.217671	0.910904
C	-2.326401	1.974737	0.664209
C	-0.136571	2.339649	1.667713
C	-1.424731	2.702072	1.533519
C	-2.418390	-1.267799	-0.735671
C	-3.211182	0.661167	-1.951046
C	1.497482	-1.382873	-1.966030
C	4.346621	-0.727115	2.035603
C	-3.107222	-2.096907	-1.607669
C	-3.902201	-0.177520	-2.813190
C	-3.854532	-1.554477	-2.644137
C	0.820197	-0.629688	-3.079528
C	3.924178	0.129261	3.203540
H	0.548831	2.865955	2.318151
H	-1.834754	3.538820	2.081865
H	-1.832501	-1.689816	0.070679
H	-3.233181	1.730821	-2.106573
H	2.286079	-2.030563	-2.349844
H	0.783423	-2.003845	-1.424028
H	4.153968	-1.782975	2.232578
H	5.409554	-0.611149	1.834316
H	-3.060829	-3.168942	-1.471105
H	-4.472723	0.250796	-3.626323
H	-4.393799	-2.202842	-3.321731
H	0.408598	-1.350936	-3.785998
H	-0.001672	-0.016160	-2.711298
H	1.518454	0.006017	-3.623886
H	4.539576	-0.132361	4.064380
H	4.068873	1.189837	2.999971
H	2.883908	-0.037220	3.484252

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	1.915339
P2	O4	1.583678
P2	O5	1.586693
P2	O3	1.643807
O3	C10	1.351370
O4	C16	1.447092
O5	C17	1.444208
O6	C11	1.226258
N7	N8	1.336072
N7	C11	1.380272
N7	C9	1.426714
N8	C10	1.278447
C9	C14	1.388277
C9	C15	1.387719
C10	C12	1.422383
C11	C13	1.448352
C12	C13	1.344885
C12	H23	1.081593
C13	H24	1.081180
C14	C18	1.386467
C14	H25	1.082388
C15	H26	1.081125
C15	C19	1.387154
C16	H28	1.090529
C16	H27	1.090276
C16	C21	1.505284
C17	H30	1.088022
C17	H29	1.091217
C17	C22	1.508614
C18	H31	1.081694
C18	C20	1.388153
C19	H32	1.081728
C19	C20	1.388114
C20	H33	1.081813
C21	H34	1.090281
C21	H36	1.089958
C21	H35	1.089715
C22	H38	1.089586
C22	H39	1.090265
C22	H37	1.090049

Solvation input


CPCM Dielectric	-0.03639970Eh
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	-1693.87586130	Eh
Nuclear Repulsion	2236.02571317	Eh
Electronic Energy	-3929.90157447	Eh
One Electron Energy	-6770.74562768	Eh
Two Electron Energy	2840.84405321	Eh
Potential Energy	-3382.27604300	Eh
Kinetic Energy	1688.40018170	Eh
Virial Ratio	2.00324312
Dispersion correction	-0.021011357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07525	-3.10633	1.96891
y	-3.56357	3.63379	0.07022
z	-5.76934	5.61379	-0.15554
μ [Debye]			5.02334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.8758613	Eh
Final Single Point Energy	-1693.89687266
CPCM Dielectric	-0.0363997	Eh
Nuclear Repulsion	2236.02571317	Eh
Dispersion correction	-0.021011357	Eh

Report data

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