edifenphos_CONF57_water

Title:	edifenphos_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398237
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF57_water
S	-1.028985	1.185257	-0.956251
S	-0.891599	-2.187509	-0.321458
P	-1.615004	-0.347236	0.348576
O	-3.133875	-0.571095	-0.070507
O	-1.323011	-0.046718	1.772749
C	0.541385	1.677682	-0.279507
C	0.859139	-1.879815	-0.226937
C	-4.233896	-0.012903	0.692520
C	0.628575	2.294821	0.964321
C	1.484870	-1.655142	0.995269
C	1.675594	1.507751	-1.065098
C	1.602115	-1.942527	-1.400292
C	-4.418315	1.460625	0.436774
C	1.867351	2.705313	1.434108
C	2.858004	-1.464981	1.032099
C	2.906802	1.939277	-0.593627
C	2.979326	-1.780880	-1.348073
C	3.006151	2.527804	0.659261
C	3.606871	-1.534102	-0.135628
H	-5.103732	-0.578207	0.365584
H	-4.079987	-0.216945	1.752448
H	-0.257676	2.460586	1.560383
H	0.912158	-1.633354	1.911969
H	1.599545	1.037697	-2.036139
H	1.110765	-2.115008	-2.348681
H	-5.305736	1.797817	0.973076
H	-3.574364	2.050159	0.794699
H	-4.568183	1.669070	-0.622301
H	1.939850	3.174213	2.406407
H	3.344410	-1.276466	1.979807
H	3.788904	1.804696	-1.205303
H	3.558710	-1.835384	-2.260028
H	3.969066	2.853779	1.029359
H	4.679272	-1.396187	-0.098553

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	C6	1.779474
S1	P3	2.096313
S2	C7	1.780082
S2	P3	2.087790
P3	O4	1.591450
P3	O5	1.484534
O4	C8	1.450460
C6	C9	1.391248
C6	C11	1.390129
C7	C12	1.390219
C7	C10	1.391332
C8	C13	1.506885
C8	H20	1.087690
C8	H21	1.090307
C9	H22	1.080837
C9	C14	1.387000
C10	C15	1.386728
C10	H23	1.081116
C11	H24	1.081506
C11	C16	1.387218
C12	H25	1.081950
C12	C17	1.387648
C13	H27	1.089915
C13	H28	1.089747
C13	H26	1.090337
C14	C18	1.388799
C14	H29	1.081891
C15	H30	1.081794
C15	C19	1.388944
C16	C18	1.387791
C16	H31	1.081833
C17	H32	1.081813
C17	C19	1.387348
C18	H33	1.081868
C19	H34	1.081868

Solvation input


CPCM Dielectric	-0.02783754Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.89363539	Eh
Nuclear Repulsion	1929.80044702	Eh
Electronic Energy	-3760.69408241	Eh
One Electron Energy	-6355.44334408	Eh
Two Electron Energy	2594.74926167	Eh
Potential Energy	-3656.63935811	Eh
Kinetic Energy	1825.74572272	Eh
Virial Ratio	2.00281962
Dispersion correction	-0.020322963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16603	-2.29897	0.86706
y	7.59187	-7.01981	0.57205
z	3.04536	-3.67531	-0.62995
μ [Debye]			3.08790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89363539	Eh
Final Single Point Energy	-1830.91395835
CPCM Dielectric	-0.02783754	Eh
Nuclear Repulsion	1929.80044702	Eh
Dispersion correction	-0.020322963	Eh

Report data

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