Pyridaphenthion_CONF6_gas

Title:	Pyridaphenthion_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393484
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_CONF6_gas
S	1.020055	-1.531175	1.951376
P	1.930446	-0.202919	0.919737
O	1.363881	1.334266	0.998946
O	2.089216	-0.471833	-0.639555
O	3.395675	0.207165	1.374332
O	-3.466901	2.744126	-0.716952
N	-1.810614	1.183277	-0.457188
N	-0.595248	0.833494	-0.022399
C	-2.568589	0.087931	-0.963284
C	0.147163	1.696632	0.553427
C	-2.354452	2.461440	-0.329822
C	-0.240757	3.054478	0.755828
C	-1.457300	3.411831	0.315714
C	-3.371989	0.219569	-2.088479
C	-2.462777	-1.138291	-0.315131
C	1.285292	-1.401170	-1.385044
C	4.306214	-0.726631	1.963698
C	-4.067738	-0.884075	-2.557896
C	-3.160001	-2.232695	-0.798343
C	-3.968079	-2.109838	-1.918788
C	1.993719	-2.725686	-1.538206
C	4.874287	-1.704217	0.958983
H	0.432085	3.747435	1.242565
H	-1.835622	4.417622	0.432673
H	-3.458202	1.163742	-2.602604
H	-1.829401	-1.237996	0.557047
H	0.314066	-1.533418	-0.909176
H	1.117916	-0.926460	-2.351512
H	5.095528	-0.109283	2.390665
H	3.809836	-1.254682	2.781298
H	-4.691995	-0.778784	-3.435009
H	-3.074725	-3.182574	-0.287772
H	-4.516792	-2.964362	-2.291483
H	1.409962	-3.374663	-2.191613
H	2.982318	-2.605228	-1.980888
H	2.095101	-3.228541	-0.576683
H	5.662598	-2.290612	1.431552
H	4.117640	-2.401219	0.600927
H	5.304873	-1.189021	0.101163

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	1.912421
P2	O3	1.640185
P2	O4	1.590256
P2	O5	1.587993
O3	C10	1.345436
O4	C16	1.437260
O5	C17	1.431226
O6	C11	1.211331
N7	N8	1.337350
N7	C11	1.394877
N7	C9	1.424936
N8	C10	1.275836
C9	C14	1.388828
C9	C15	1.391014
C10	C12	1.426602
C11	C13	1.457684
C12	C13	1.342154
C12	H23	1.081582
C13	H24	1.080936
C14	H25	1.078527
C14	C18	1.386524
C15	H26	1.082497
C15	C19	1.384679
C16	H27	1.089596
C16	C21	1.509858
C16	H28	1.089690
C17	H30	1.092565
C17	H29	1.089236
C17	C22	1.512559
C18	C20	1.385960
C18	H31	1.081716
C19	H32	1.081769
C19	C20	1.386896
C20	H33	1.081757
C21	H36	1.089802
C21	H35	1.089865
C21	H34	1.090360
C22	H37	1.090236
C22	H38	1.089280
C22	H39	1.089351

Total SCF energy

	Value	Units
Total Energy	-1693.86087794	Eh
Nuclear Repulsion	2229.40751455	Eh
Electronic Energy	-3923.26839250	Eh
One Electron Energy	-6756.68057478	Eh
Two Electron Energy	2833.41218228	Eh
Potential Energy	-3382.31267202	Eh
Kinetic Energy	1688.45179407	Eh
Virial Ratio	2.00320358
Dispersion correction	-0.020706693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.71591	-9.31289	1.40302
y	-16.00675	15.67508	-0.33168
z	-7.74732	7.37731	-0.37001
μ [Debye]			3.78325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86087794	Eh
Final Single Point Energy	-1693.88158464
Nuclear Repulsion	2229.40751455	Eh
Dispersion correction	-0.020706693	Eh

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