Pyridaphenthion_CONF17_gas

Title:	Pyridaphenthion_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393502
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_CONF17_gas
S	1.179246	-1.873581	1.548405
P	2.105479	-0.515278	0.568646
O	1.604913	1.023406	0.886830
O	2.138055	-0.583773	-1.010597
O	3.649109	-0.308661	0.872840
O	-3.482293	2.450719	0.252738
N	-1.720510	1.056087	-0.178051
N	-0.444526	0.697128	-0.012738
C	-2.482372	0.121568	-0.936386
C	0.321153	1.402241	0.726816
C	-2.314302	2.171940	0.411594
C	-0.110648	2.585349	1.395297
C	-1.393113	2.949058	1.230561
C	-2.308735	-1.232637	-0.677070
C	-3.355727	0.543330	-1.928899
C	1.339365	-1.486415	-1.794518
C	4.173315	-0.434315	2.203638
C	-3.008015	-2.167227	-1.422359
C	-4.053983	-0.402408	-2.663543
C	-3.885325	-1.755893	-2.415017
C	0.800740	-0.757103	-2.999137
C	4.862220	-1.766748	2.377725
H	0.580562	3.149564	2.006723
H	-1.804709	3.826043	1.710166
H	-1.626763	-1.550347	0.101792
H	-3.491938	1.593556	-2.136968
H	1.982505	-2.317659	-2.089109
H	0.525278	-1.889409	-1.191459
H	4.870655	0.394070	2.327742
H	3.380770	-0.316588	2.946671
H	-2.872956	-3.220448	-1.215373
H	-4.733911	-0.073618	-3.437881
H	-4.436080	-2.486909	-2.991802
H	0.139128	0.054655	-2.702550
H	1.600603	-0.352741	-3.618586
H	0.221197	-1.452159	-3.606717
H	5.652890	-1.903388	1.640814
H	5.312482	-1.820468	3.369309
H	4.151080	-2.586411	2.284736

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	1.913850
P2	O4	1.581063
P2	O3	1.649047
P2	O5	1.586826
O3	C10	1.348021
O4	C16	1.437776
O5	C17	1.435829
O6	C11	1.211262
N7	C9	1.424371
N7	N8	1.335783
N7	C11	1.394775
N8	C10	1.276867
C9	C15	1.387701
C9	C14	1.389700
C10	C12	1.425855
C11	C13	1.457123
C12	C13	1.343182
C12	H23	1.081643
C13	H24	1.080988
C14	H25	1.082890
C14	C18	1.384885
C15	H26	1.079269
C15	C19	1.386248
C16	H27	1.091503
C16	C21	1.507687
C16	H28	1.090331
C17	H29	1.089911
C17	H30	1.092742
C17	C22	1.510058
C18	C20	1.387169
C18	H31	1.081831
C19	C20	1.386410
C19	H32	1.081667
C20	H33	1.081849
C21	H36	1.090012
C21	H35	1.089498
C21	H34	1.088414
C22	H38	1.090349
C22	H39	1.089135
C22	H37	1.089434

Total SCF energy

	Value	Units
Total Energy	-1693.86120904	Eh
Nuclear Repulsion	2235.35638452	Eh
Electronic Energy	-3929.21759356	Eh
One Electron Energy	-6768.61331318	Eh
Two Electron Energy	2839.39571962	Eh
Potential Energy	-3382.31227311	Eh
Kinetic Energy	1688.45106407	Eh
Virial Ratio	2.00320421
Dispersion correction	-0.020979868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65706	-5.48696	1.17010
y	-8.64989	8.71359	0.06370
z	-6.55550	6.42974	-0.12575
μ [Debye]			2.99566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86120904	Eh
Final Single Point Energy	-1693.88218891
Nuclear Repulsion	2235.35638452	Eh
Dispersion correction	-0.020979868	Eh

Report data

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