Pyridaphenthion_CONF37_water

Title:	Pyridaphenthion_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393357
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_CONF37_water
S	1.725835	-0.825941	-2.003416
P	2.165113	-0.533379	-0.164537
O	1.626808	0.890733	0.465340
O	3.699004	-0.385237	0.216033
O	1.636980	-1.666264	0.803110
O	-3.463979	2.396305	0.094891
N	-1.849153	0.785961	0.139264
N	-0.571705	0.401371	0.208888
C	-2.748892	-0.273854	-0.184163
C	0.333015	1.281944	0.411958
C	-2.285597	2.092257	0.244773
C	0.055134	2.663223	0.606864
C	-1.232570	3.043920	0.531173
C	-2.425616	-1.114291	-1.241205
C	-3.898862	-0.485579	0.563761
C	4.703872	0.088100	-0.708769
C	1.937529	-1.784779	2.218599
C	-3.263139	-2.173705	-1.553371
C	-4.734787	-1.543508	0.236415
C	-4.421961	-2.387926	-0.819966
C	4.616039	1.573713	-0.948031
C	0.930813	-1.065542	3.079879
H	0.855023	3.364033	0.803580
H	-1.523358	4.077577	0.657064
H	-1.519332	-0.949468	-1.810158
H	-4.136989	0.147573	1.407072
H	5.649746	-0.177754	-0.241409
H	4.620015	-0.468992	-1.643028
H	1.910761	-2.855755	2.410053
H	2.951294	-1.438317	2.419004
H	-3.008234	-2.829939	-2.374817
H	-5.629585	-1.711843	0.820697
H	-5.076658	-3.213066	-1.066843
H	3.700805	1.852605	-1.470781
H	4.675351	2.135619	-0.016348
H	5.456021	1.874999	-1.574556
H	-0.088479	-1.376013	2.852473
H	1.129592	-1.321949	4.120996
H	1.000827	0.017518	2.990910

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	1.913121
P2	O4	1.587325
P2	O5	1.580726
P2	O3	1.647608
O3	C10	1.352700
O4	C16	1.445360
O5	C17	1.451890
O6	C11	1.226170
N7	C11	1.381313
N7	N8	1.335901
N7	C9	1.427355
N8	C10	1.278736
C9	C15	1.388038
C9	C14	1.388589
C10	C12	1.422371
C11	C13	1.447948
C12	C13	1.344932
C12	H23	1.081506
C13	H24	1.081135
C14	H25	1.082693
C14	C18	1.386092
C15	H26	1.081092
C15	C19	1.387494
C16	H27	1.088017
C16	C21	1.507318
C16	H28	1.090974
C17	H29	1.088283
C17	H30	1.089916
C17	C22	1.507509
C18	H31	1.081847
C18	C20	1.388035
C19	C20	1.388108
C19	H32	1.081844
C20	H33	1.081865
C21	H34	1.090276
C21	H36	1.090356
C21	H35	1.089628
C22	H38	1.090496
C22	H39	1.088961
C22	H37	1.089524

Solvation input


CPCM Dielectric	-0.04170656Eh
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	-1693.87522957	Eh
Nuclear Repulsion	2224.79963814	Eh
Electronic Energy	-3918.67486771	Eh
One Electron Energy	-6748.57468859	Eh
Two Electron Energy	2829.89982088	Eh
Potential Energy	-3382.25677469	Eh
Kinetic Energy	1688.38154511	Eh
Virial Ratio	2.00325382
Dispersion correction	-0.020109339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06955	-5.39543	2.67412
y	-1.70308	2.00858	0.30550
z	8.07076	-6.08686	1.98391
μ [Debye]			8.49894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87522957	Eh
Final Single Point Energy	-1693.89533891
CPCM Dielectric	-0.04170656	Eh
Nuclear Repulsion	2224.79963814	Eh
Dispersion correction	-0.020109339	Eh

Report data

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