Pyridaphenthion_CONF11_gas

Title:	Pyridaphenthion_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393508
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_CONF11_gas
S	1.228190	-1.506349	1.722408
P	2.071686	-0.163855	0.647882
O	1.468593	1.355667	0.821278
O	2.114902	-0.347353	-0.924485
O	3.590303	0.178250	0.957587
O	-3.624408	2.489897	-0.216307
N	-1.814191	1.096164	-0.348514
N	-0.537189	0.808651	-0.081168
C	-2.527093	0.024590	-0.959333
C	0.183187	1.655636	0.546222
C	-2.455333	2.279028	0.019928
C	-0.298520	2.925673	0.979829
C	-1.581613	3.217157	0.712643
C	-3.368495	0.248409	-2.039937
C	-2.339443	-1.260831	-0.465655
C	1.448496	-1.414512	-1.617194
C	4.229328	-0.153814	2.197888
C	-4.021844	-0.824901	-2.625084
C	-2.995878	-2.325142	-1.061588
C	-3.840981	-2.111230	-2.140379
C	2.343387	-2.625220	-1.737743
C	4.978213	-1.460512	2.082325
H	0.358713	3.608215	1.501524
H	-2.030071	4.153283	1.014095
H	-3.513687	1.243979	-2.430402
H	-1.675626	-1.426749	0.373560
H	0.513254	-1.662341	-1.114155
H	1.199335	-1.004718	-2.594966
H	4.906999	0.673471	2.407217
H	3.496847	-0.202067	3.006346
H	-4.676497	-0.649571	-3.468128
H	-2.850281	-3.324150	-0.672887
H	-4.357572	-2.943033	-2.600351
H	2.547917	-3.061983	-0.760346
H	1.850200	-3.384486	-2.345395
H	3.290526	-2.375397	-2.214785
H	5.699843	-1.432441	1.266565
H	5.521878	-1.655785	3.007063
H	4.291630	-2.289639	1.915570

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	1.915302
P2	O3	1.644000
P2	O4	1.583628
P2	O5	1.587183
O3	C10	1.348297
O4	C16	1.436235
O5	C17	1.434213
O6	C11	1.211201
N7	C11	1.394984
N7	N8	1.335991
N7	C9	1.424640
N8	C10	1.276692
C9	C14	1.387717
C9	C15	1.389690
C10	C12	1.425851
C11	C13	1.457164
C12	H23	1.081658
C12	C13	1.342639
C13	H24	1.080888
C14	H25	1.079214
C14	C18	1.386094
C15	C19	1.385208
C15	H26	1.082804
C16	H28	1.089059
C16	C21	1.510356
C16	H27	1.090479
C17	H29	1.089705
C17	H30	1.091999
C17	C22	1.510511
C18	C20	1.386468
C18	H31	1.081681
C19	H32	1.081806
C19	C20	1.386992
C20	H33	1.081821
C21	H34	1.089908
C21	H36	1.089520
C21	H35	1.090394
C22	H37	1.089496
C22	H38	1.090341
C22	H39	1.089337

Total SCF energy

	Value	Units
Total Energy	-1693.86081175	Eh
Nuclear Repulsion	2222.15049426	Eh
Electronic Energy	-3916.01130601	Eh
One Electron Energy	-6742.28722168	Eh
Two Electron Energy	2826.27591567	Eh
Potential Energy	-3382.31247206	Eh
Kinetic Energy	1688.45166031	Eh
Virial Ratio	2.00320362
Dispersion correction	-0.019955491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98198	-9.63895	1.34302
y	-14.25496	14.12935	-0.12562
z	-4.20715	4.08659	-0.12056
μ [Debye]			3.44226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86081175	Eh
Final Single Point Energy	-1693.88076724
Nuclear Repulsion	2222.15049426	Eh
Dispersion correction	-0.019955491	Eh

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