Pyridaphenthion_CONF25_gas

Title:	Pyridaphenthion_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393496
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_CONF25_gas
S	1.754803	-0.277072	-1.888770
P	2.176350	0.013200	-0.044645
O	1.504761	1.376216	0.596249
O	3.685916	0.314608	0.336898
O	1.858582	-1.119373	1.011047
O	-3.720152	2.315709	0.240062
N	-1.936616	0.884786	0.284380
N	-0.624375	0.651540	0.368717
C	-2.707256	-0.282606	0.016049
C	0.183354	1.629614	0.516491
C	-2.525127	2.148195	0.341677
C	-0.241551	2.987303	0.610520
C	-1.561000	3.224838	0.528167
C	-3.868223	-0.553716	0.725399
C	-2.248968	-1.165712	-0.953390
C	4.500220	1.170983	-0.478404
C	0.985430	-2.234079	0.761002
C	-4.565932	-1.722071	0.462211
C	-2.952815	-2.331935	-1.203784
C	-4.112949	-2.613841	-0.497746
C	5.449775	0.353070	-1.320422
C	0.051827	-2.412623	1.931416
H	0.485169	3.778138	0.739065
H	-1.966569	4.225583	0.578339
H	-4.227237	0.129763	1.479810
H	-1.345374	-0.939634	-1.506005
H	3.880987	1.807709	-1.115353
H	5.037777	1.818789	0.213963
H	0.424896	-2.075649	-0.160538
H	1.618513	-3.111749	0.621238
H	-5.469633	-1.934807	1.017239
H	-2.595819	-3.016463	-1.961564
H	-4.663959	-3.523117	-0.697194
H	6.075293	-0.288581	-0.701049
H	4.903480	-0.268070	-2.028775
H	6.103896	1.017227	-1.886051
H	0.595854	-2.585378	2.859462
H	-0.590113	-1.542386	2.055321
H	-0.589413	-3.274965	1.748865

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	1.913833
P2	O3	1.649118
P2	O4	1.585942
P2	O5	1.580564
O3	C10	1.347846
O4	C16	1.435683
O5	C17	1.437876
O6	C11	1.210979
N7	N8	1.335475
N7	C11	1.394930
N7	C9	1.424321
N8	C10	1.277064
C9	C14	1.387272
C9	C15	1.389142
C10	C12	1.425730
C11	C13	1.457216
C12	H23	1.081696
C12	C13	1.343187
C13	H24	1.080969
C14	H25	1.079431
C14	C18	1.386044
C15	H26	1.083040
C15	C19	1.384982
C16	H28	1.089951
C16	C21	1.509845
C16	H27	1.092965
C17	H30	1.091161
C17	C22	1.507767
C17	H29	1.090199
C18	C20	1.386349
C18	H31	1.081660
C19	C20	1.387037
C19	H32	1.081783
C20	H33	1.081746
C21	H36	1.090374
C21	H35	1.089044
C21	H34	1.089317
C22	H37	1.089532
C22	H38	1.088463
C22	H39	1.090022

Total SCF energy

	Value	Units
Total Energy	-1693.86131707	Eh
Nuclear Repulsion	2235.47268630	Eh
Electronic Energy	-3929.33400337	Eh
One Electron Energy	-6768.81405147	Eh
Two Electron Energy	2839.48004810	Eh
Potential Energy	-3382.31971982	Eh
Kinetic Energy	1688.45840275	Eh
Virial Ratio	2.00319991
Dispersion correction	-0.021068792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89535	-4.87263	1.02271
y	-10.36116	10.31481	-0.04635
z	1.27805	-0.75771	0.52035
μ [Debye]			2.91903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86131707	Eh
Final Single Point Energy	-1693.88238586
Nuclear Repulsion	2235.4726863	Eh
Dispersion correction	-0.021068792	Eh

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