Pyridaphenthion_CONF22_water

Title:	Pyridaphenthion_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393371
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_CONF22_water
S	1.674499	-0.845313	-2.107814
P	2.152427	-0.041046	-0.439401
O	1.542427	1.463564	-0.166648
O	3.691296	0.306572	-0.337663
O	1.793797	-0.809114	0.904695
O	-3.690629	2.390380	0.067099
N	-1.905555	0.971808	0.083522
N	-0.593957	0.728373	0.003089
C	-2.710216	-0.206618	0.061475
C	0.218535	1.713611	-0.060449
C	-2.475331	2.229822	0.070776
C	-0.192103	3.075118	-0.024368
C	-1.513526	3.312859	0.048231
C	-2.463520	-1.159204	-0.918592
C	-3.691844	-0.413119	1.020961
C	4.348304	0.757873	0.874967
C	1.033449	-2.036909	0.952562
C	-3.209554	-2.327678	-0.938984
C	-4.437422	-1.582632	0.986517
C	-4.201768	-2.539418	0.008602
C	5.116289	-0.372653	1.509395
C	1.932949	-3.240524	0.843122
H	0.539307	3.871397	-0.057215
H	-1.905001	4.320401	0.068891
H	-1.686173	-0.995024	-1.653691
H	-3.865399	0.313835	1.802097
H	5.017104	1.556594	0.558351
H	3.628480	1.189485	1.572048
H	0.517289	-2.012174	1.910674
H	0.279315	-2.034190	0.165289
H	-3.014435	-3.070274	-1.700970
H	-5.201106	-1.747642	1.734628
H	-4.784831	-3.450420	-0.010768
H	4.457011	-1.162720	1.868069
H	5.834837	-0.805665	0.813709
H	5.671384	0.013606	2.364525
H	1.330606	-4.143548	0.945389
H	2.432677	-3.280749	-0.124840
H	2.688220	-3.251205	1.629088

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	1.912815
P2	O4	1.580920
P2	O3	1.646313
P2	O5	1.589068
O3	C10	1.351478
O4	C16	1.451139
O5	C17	1.444957
O6	C11	1.225864
N7	C9	1.427114
N7	C11	1.381089
N7	N8	1.336420
N8	C10	1.278622
C9	C15	1.388110
C9	C14	1.388816
C10	C12	1.422542
C11	C13	1.448636
C12	C13	1.344600
C12	H23	1.081711
C13	H24	1.081120
C14	H25	1.082402
C14	C18	1.386475
C15	C19	1.387384
C15	H26	1.081091
C16	H27	1.088804
C16	C21	1.506781
C16	H28	1.091035
C17	H30	1.090195
C17	H29	1.088582
C17	C22	1.506574
C18	H31	1.081731
C18	C20	1.388251
C19	C20	1.388269
C19	H32	1.081717
C20	H33	1.081787
C21	H35	1.089858
C21	H36	1.090217
C21	H34	1.089725
C22	H37	1.090288
C22	H38	1.090090
C22	H39	1.090088

Solvation input


CPCM Dielectric	-0.03895902Eh
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	-1693.87574903	Eh
Nuclear Repulsion	2222.73987140	Eh
Electronic Energy	-3916.61562042	Eh
One Electron Energy	-6743.95379840	Eh
Two Electron Energy	2827.33817798	Eh
Potential Energy	-3382.25929851	Eh
Kinetic Energy	1688.38354948	Eh
Virial Ratio	2.00325293
Dispersion correction	-0.020471247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.10180	-7.29827	1.80353
y	-13.69347	13.56159	-0.13188
z	11.93329	-9.70411	2.22918
μ [Debye]			7.29604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87574903	Eh
Final Single Point Energy	-1693.89622027
CPCM Dielectric	-0.03895902	Eh
Nuclear Repulsion	2222.7398714	Eh
Dispersion correction	-0.020471247	Eh

Report data

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