Pyridaphenthion_CONF105_water

Title:	Pyridaphenthion_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393391
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_CONF105_water
S	4.155170	-0.036838	-0.966664
P	2.286392	-0.181510	-0.583074
O	1.521773	1.201000	-0.988415
O	1.882486	-0.492063	0.923385
O	1.435831	-1.240916	-1.403126
O	-3.453853	2.513953	0.386825
N	-1.823900	0.964221	0.017651
N	-0.574521	0.620001	-0.303671
C	-2.623976	-0.129456	0.467384
C	0.242934	1.531358	-0.669412
C	-2.314871	2.254788	0.015227
C	-0.109645	2.904277	-0.785674
C	-1.368038	3.243559	-0.455160
C	-2.123028	-0.956410	1.463550
C	-3.858359	-0.384468	-0.112870
C	2.670940	-0.064660	2.055057
C	1.710014	-2.656968	-1.281921
C	-2.867912	-2.048435	1.882604
C	-4.598978	-1.474767	0.319602
C	-4.108786	-2.306816	1.316767
C	2.549934	1.417347	2.305574
C	0.799420	-3.395952	-2.224944
H	0.615555	3.631222	-1.125209
H	-1.708746	4.268103	-0.509820
H	-1.154476	-0.756141	1.903295
H	-4.235073	0.241007	-0.910365
H	2.279363	-0.636912	2.893689
H	3.710296	-0.358772	1.900171
H	2.758900	-2.842018	-1.522317
H	1.534072	-2.968835	-0.251252
H	-2.476458	-2.694099	2.657217
H	-5.559238	-1.678503	-0.134936
H	-4.689132	-3.158016	1.647227
H	2.995308	2.007493	1.504009
H	1.509489	1.718805	2.427790
H	3.079489	1.663390	3.226169
H	0.986237	-4.465182	-2.127033
H	-0.249708	-3.217995	-1.989691
H	0.981267	-3.117827	-3.262623

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	1.913218
P2	O3	1.631036
P2	O5	1.586909
P2	O4	1.590284
O3	C10	1.358797
O4	C16	1.443958
O5	C17	1.447436
O6	C11	1.225778
N7	N8	1.335172
N7	C11	1.380805
N7	C9	1.427764
N8	C10	1.277721
C9	C15	1.387598
C9	C14	1.388218
C10	C12	1.422229
C11	C13	1.447558
C12	C13	1.344583
C12	H23	1.081503
C13	H24	1.081092
C14	H25	1.082394
C14	C18	1.386714
C15	H26	1.081263
C15	C19	1.387192
C16	H28	1.091216
C16	C21	1.507895
C16	H27	1.088168
C17	H30	1.091098
C17	H29	1.091877
C17	C22	1.504849
C18	H31	1.081732
C18	C20	1.388056
C19	C20	1.388140
C19	H32	1.081764
C20	H33	1.081918
C21	H34	1.090475
C21	H35	1.090110
C21	H36	1.090165
C22	H37	1.089835
C22	H39	1.089587
C22	H38	1.089808

Solvation input


CPCM Dielectric	-0.04118693Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.87653361	Eh
Nuclear Repulsion	2220.73093668	Eh
Electronic Energy	-3914.60747029	Eh
One Electron Energy	-6739.84207009	Eh
Two Electron Energy	2825.23459980	Eh
Potential Energy	-3382.26593690	Eh
Kinetic Energy	1688.38940329	Eh
Virial Ratio	2.00324992
Dispersion correction	-0.019659192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83829	2.36519	0.52690
y	-11.83382	10.86886	-0.96496
z	7.01595	-6.19136	0.82458
μ [Debye]			3.49319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87653361	Eh
Final Single Point Energy	-1693.8961928
CPCM Dielectric	-0.04118693	Eh
Nuclear Repulsion	2220.73093668	Eh
Dispersion correction	-0.019659192	Eh

Report data

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