Pyridaphenthion_CONF18_gas

Title:	Pyridaphenthion_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393501
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_CONF18_gas
S	1.374099	-1.926463	1.219066
P	2.196065	-0.405277	0.400021
O	1.598215	1.064139	0.808460
O	2.221458	-0.300779	-1.179217
O	3.719472	-0.138607	0.771045
O	-3.509870	2.442599	0.227937
N	-1.760028	1.022427	-0.162927
N	-0.480615	0.669632	-0.015551
C	-2.551908	0.050050	-0.839220
C	0.302484	1.417168	0.659500
C	-2.338455	2.172023	0.375305
C	-0.110929	2.635673	1.274219
C	-1.397031	2.992788	1.124936
C	-2.420032	-1.281927	-0.469448
C	-3.417768	0.417171	-1.858979
C	2.075747	-1.444307	-2.037676
C	4.237704	-0.395698	2.084231
C	-3.157240	-2.251510	-1.128866
C	-4.152798	-0.561697	-2.509034
C	-4.028807	-1.894504	-2.146920
C	0.648600	-1.599914	-2.501518
C	5.021042	-1.687206	2.102340
H	0.597585	3.231191	1.834071
H	-1.794723	3.896268	1.565394
H	-1.730406	-1.557761	0.318331
H	-3.517770	1.451049	-2.153042
H	2.750032	-1.261024	-2.873962
H	2.414584	-2.347918	-1.525768
H	4.872375	0.456901	2.326558
H	3.431026	-0.430690	2.820820
H	-3.051552	-3.288307	-0.838837
H	-4.826488	-0.276412	-3.305810
H	-4.608263	-2.651984	-2.657771
H	0.283457	-0.694822	-2.984924
H	0.589773	-2.416232	-3.222380
H	-0.013926	-1.832681	-1.671138
H	5.469252	-1.831657	3.086075
H	4.371304	-2.537539	1.899180
H	5.823680	-1.673710	1.365626

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	1.913235
P2	O3	1.638118
P2	O4	1.582895
P2	O5	1.590453
O3	C10	1.351198
O4	C16	1.437303
O5	C17	1.434963
O6	C11	1.211256
N7	C9	1.424768
N7	N8	1.335321
N7	C11	1.394935
N8	C10	1.275832
C9	C15	1.387227
C9	C14	1.388627
C10	C12	1.426024
C11	C13	1.456668
C12	C13	1.343084
C12	H23	1.081697
C13	H24	1.080943
C14	H25	1.082711
C14	C18	1.385063
C15	H26	1.079526
C15	C19	1.386010
C16	H27	1.089783
C16	H28	1.092416
C16	C21	1.508679
C17	H29	1.090163
C17	H30	1.092940
C17	C22	1.510609
C18	H31	1.081774
C18	C20	1.386909
C19	C20	1.386678
C19	H32	1.081711
C20	H33	1.081903
C21	H34	1.089129
C21	H35	1.090632
C21	H36	1.087498
C22	H37	1.090639
C22	H38	1.089266
C22	H39	1.089568

Total SCF energy

	Value	Units
Total Energy	-1693.85986453	Eh
Nuclear Repulsion	2227.12347119	Eh
Electronic Energy	-3920.98333572	Eh
One Electron Energy	-6752.35288839	Eh
Two Electron Energy	2831.36955267	Eh
Potential Energy	-3382.31399436	Eh
Kinetic Energy	1688.45412983	Eh
Virial Ratio	2.00320159
Dispersion correction	-0.020567431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50300	-6.11329	1.38971
y	-10.99502	10.94560	-0.04942
z	-5.25104	5.13550	-0.11555
μ [Debye]			3.54679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.85986453	Eh
Final Single Point Energy	-1693.88043196
Nuclear Repulsion	2227.12347119	Eh
Dispersion correction	-0.020567431	Eh

Report data

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