Pyridaphenthion_CONF2_gas

Title:	Pyridaphenthion_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393499
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_CONF2_gas
S	1.310518	-2.112176	1.320532
P	2.144709	-0.585660	0.526471
O	1.588274	0.875151	1.046731
O	2.130601	-0.431925	-1.048825
O	3.685381	-0.354921	0.835517
O	-3.483890	2.347675	0.397815
N	-1.715907	0.977500	-0.087407
N	-0.444493	0.603325	0.084940
C	-2.458230	0.100303	-0.929218
C	0.307705	1.260430	0.880093
C	-2.319489	2.055481	0.559757
C	-0.135003	2.402813	1.610219
C	-1.413304	2.778637	1.442758
C	-2.270623	-1.268978	-0.781547
C	-3.323979	0.591810	-1.896650
C	1.395518	-1.299182	-1.928236
C	4.306216	-0.818548	2.040403
C	-2.946402	-2.146496	-1.612924
C	-3.997876	-0.298051	-2.718642
C	-3.814331	-1.665243	-2.582009
C	0.882849	-0.494819	-3.095466
C	3.935392	0.011418	3.248870
H	0.545898	2.928265	2.266111
H	-1.832828	3.627341	1.964497
H	-1.593121	-1.643808	-0.024740
H	-3.473049	1.653491	-2.019327
H	2.072064	-2.089715	-2.258328
H	0.569714	-1.766764	-1.391981
H	4.051004	-1.868470	2.200874
H	5.374950	-0.756815	1.840063
H	-2.798808	-3.211404	-1.492732
H	-4.670091	0.086331	-3.473847
H	-4.345110	-2.352345	-3.227403
H	0.356869	-1.158074	-3.782457
H	0.178523	0.267661	-2.767036
H	1.692500	-0.014735	-3.643676
H	4.526752	-0.315877	4.104358
H	4.137091	1.069135	3.084153
H	2.884638	-0.108195	3.511915

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	1.912239
P2	O4	1.582843
P2	O5	1.588213
P2	O3	1.647501
O3	C10	1.347615
O4	C16	1.437305
O5	C17	1.432528
O6	C11	1.211376
N7	N8	1.336489
N7	C11	1.394695
N7	C9	1.424487
N8	C10	1.276659
C9	C14	1.389940
C9	C15	1.388173
C10	C12	1.426223
C11	C13	1.457332
C12	C13	1.342885
C12	H23	1.081629
C13	H24	1.080977
C14	C18	1.384884
C14	H25	1.082711
C15	H26	1.079091
C15	C19	1.386240
C16	C21	1.507400
C16	H27	1.091612
C16	H28	1.090025
C17	H30	1.089100
C17	H29	1.092346
C17	C22	1.512199
C18	H31	1.081785
C18	C20	1.387094
C19	C20	1.386208
C19	H32	1.081646
C20	H33	1.081836
C21	H36	1.089289
C21	H34	1.090192
C21	H35	1.088723
C22	H38	1.089302
C22	H39	1.089763
C22	H37	1.090270

Total SCF energy

	Value	Units
Total Energy	-1693.86153563	Eh
Nuclear Repulsion	2241.74930686	Eh
Electronic Energy	-3935.61084249	Eh
One Electron Energy	-6781.38320150	Eh
Two Electron Energy	2845.77235901	Eh
Potential Energy	-3382.31167223	Eh
Kinetic Energy	1688.45013660	Eh
Virial Ratio	2.00320495
Dispersion correction	-0.021133300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.01495	-3.84314	1.17182
y	-3.96944	4.09321	0.12377
z	-5.45897	5.37377	-0.08520
μ [Debye]			3.00291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86153563	Eh
Final Single Point Energy	-1693.88266892
Nuclear Repulsion	2241.74930686	Eh
Dispersion correction	-0.021133300	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License