Pyridaphenthion_CONF13_gas

Title:	Pyridaphenthion_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393506
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_CONF13_gas
S	1.101736	-1.642535	1.715497
P	1.963709	-0.255708	0.717385
O	1.411681	1.269662	0.930771
O	2.031412	-0.439404	-0.861092
O	3.458786	0.116499	1.101694
O	-3.569482	2.653815	-0.314674
N	-1.834365	1.163219	-0.353832
N	-0.583203	0.817471	-0.038683
C	-2.571707	0.118731	-0.982204
C	0.151994	1.629096	0.616295
C	-2.427682	2.380064	-0.018342
C	-0.285780	2.918000	1.039487
C	-1.540725	3.271275	0.718867
C	-3.368345	0.366257	-2.091116
C	-2.447632	-1.169755	-0.475659
C	1.249549	-1.396247	-1.592214
C	4.436338	-0.918404	1.278221
C	-4.038873	-0.687802	-2.692373
C	-3.119933	-2.214160	-1.088068
C	-3.919973	-1.976828	-2.195990
C	2.030236	-2.671801	-1.802851
C	4.708907	-1.148907	2.745518
H	0.380558	3.564445	1.594498
H	-1.956563	4.226529	1.006843
H	-3.464226	1.363598	-2.491869
H	-1.817994	-1.354657	0.385640
H	0.309433	-1.592510	-1.077284
H	1.013270	-0.912424	-2.539475
H	4.115368	-1.848351	0.799944
H	5.329711	-0.575481	0.756249
H	-4.657966	-0.495114	-3.558147
H	-3.021568	-3.215076	-0.689577
H	-4.448407	-2.792857	-2.670484
H	2.219197	-3.175870	-0.854910
H	1.455893	-3.352416	-2.431927
H	2.982589	-2.481471	-2.297726
H	5.502379	-1.888097	2.859528
H	5.031077	-0.231107	3.236189
H	3.820627	-1.522773	3.252520

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	1.913770
P2	O3	1.636161
P2	O4	1.590571
P2	O5	1.587919
O3	C10	1.347182
O4	C16	1.435757
O5	C17	1.434501
O6	C11	1.210975
N7	C11	1.394737
N7	N8	1.335765
N7	C9	1.424598
N8	C10	1.276027
C9	C14	1.387655
C9	C15	1.390028
C10	C12	1.425486
C11	C13	1.457541
C12	C13	1.342567
C12	H23	1.081635
C13	H24	1.080908
C14	H25	1.079113
C14	C18	1.386419
C15	C19	1.384852
C15	H26	1.082806
C16	H27	1.089720
C16	C21	1.510258
C16	H28	1.089594
C17	C22	1.510095
C17	H30	1.090030
C17	H29	1.093879
C18	C20	1.386406
C18	H31	1.081651
C19	H32	1.081806
C19	C20	1.387041
C20	H33	1.081800
C21	H34	1.090130
C21	H36	1.090001
C21	H35	1.090341
C22	H38	1.089453
C22	H37	1.090412
C22	H39	1.088976

Total SCF energy

	Value	Units
Total Energy	-1693.86083112	Eh
Nuclear Repulsion	2224.99910210	Eh
Electronic Energy	-3918.85993322	Eh
One Electron Energy	-6747.87324958	Eh
Two Electron Energy	2829.01331636	Eh
Potential Energy	-3382.32421401	Eh
Kinetic Energy	1688.46338288	Eh
Virial Ratio	2.00319666
Dispersion correction	-0.020331668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.48940	-9.13361	1.35579
y	-14.50792	14.18715	-0.32078
z	-5.20203	4.72882	-0.47321
μ [Debye]			3.73998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86083112	Eh
Final Single Point Energy	-1693.88116279
Nuclear Repulsion	2224.9991021	Eh
Dispersion correction	-0.020331668	Eh

Report data

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