Pyridaphenthion_CONF9_gas

Title:	Pyridaphenthion_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393480
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_CONF9_gas
S	1.775514	-0.595508	-1.864189
P	2.135356	0.157991	-0.142659
O	1.449748	1.609411	0.197261
O	3.615920	0.658132	0.143960
O	1.799894	-0.731924	1.131101
O	-3.824870	2.262678	0.403174
N	-1.976939	0.920984	0.231388
N	-0.650520	0.763139	0.179657
C	-2.704429	-0.280380	-0.009731
C	0.115543	1.780403	0.262613
C	-2.619074	2.150984	0.376214
C	-0.366700	3.113176	0.423558
C	-1.697981	3.275689	0.483061
C	-3.838439	-0.598490	0.725545
C	-2.237633	-1.146994	-0.992040
C	4.753361	0.072494	-0.498392
C	0.886468	-1.840243	1.134028
C	-4.503028	-1.787628	0.467830
C	-2.909243	-2.333162	-1.235805
C	-4.046091	-2.656862	-0.510214
C	5.063002	-1.315449	0.014706
C	1.637993	-3.120964	1.405408
H	0.326872	3.940221	0.492651
H	-2.150424	4.250806	0.596392
H	-4.205432	0.063591	1.494026
H	-1.349191	-0.897652	-1.558300
H	4.595540	0.059071	-1.579154
H	5.572719	0.757495	-0.284605
H	0.152595	-1.634262	1.912898
H	0.352772	-1.897664	0.185214
H	-5.386236	-2.033236	1.042038
H	-2.543693	-3.000840	-2.004493
H	-4.573133	-3.580945	-0.706656
H	5.158104	-1.328176	1.099763
H	4.293497	-2.030165	-0.276522
H	6.005987	-1.657670	-0.412341
H	0.930361	-3.946112	1.489236
H	2.325335	-3.354137	0.592105
H	2.203786	-3.067770	2.334932

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	1.913351
P2	O5	1.589638
P2	O4	1.588824
P2	O3	1.640800
O3	C10	1.346704
O4	C16	1.431559
O5	C17	1.436220
O6	C11	1.211258
N7	C9	1.425011
N7	N8	1.336779
N7	C11	1.395067
N8	C10	1.276151
C9	C14	1.388454
C9	C15	1.390629
C10	C12	1.426445
C11	C13	1.457666
C12	C13	1.342483
C12	H23	1.081582
C13	H24	1.080926
C14	C18	1.386414
C14	H25	1.078702
C15	H26	1.082659
C15	C19	1.384730
C16	C21	1.511798
C16	H28	1.089164
C16	H27	1.092307
C17	H29	1.089787
C17	C22	1.509531
C17	H30	1.090127
C18	C20	1.385976
C18	H31	1.081709
C19	H32	1.081805
C19	C20	1.386971
C20	H33	1.081800
C21	H34	1.089291
C21	H35	1.089849
C21	H36	1.090278
C22	H39	1.089480
C22	H37	1.090247
C22	H38	1.090078

Total SCF energy

	Value	Units
Total Energy	-1693.86103938	Eh
Nuclear Repulsion	2229.98844912	Eh
Electronic Energy	-3923.84948850	Eh
One Electron Energy	-6757.85181556	Eh
Two Electron Energy	2834.00232706	Eh
Potential Energy	-3382.31049602	Eh
Kinetic Energy	1688.44945664	Eh
Virial Ratio	2.00320506
Dispersion correction	-0.020648437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.19069	-7.98294	1.20775
y	-17.96842	17.51285	-0.45557
z	4.32824	-3.68383	0.64440
μ [Debye]			3.66711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86103938	Eh
Final Single Point Energy	-1693.88168782
Nuclear Repulsion	2229.98844912	Eh
Dispersion correction	-0.020648437	Eh

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