edifenphos_CONF42_water

Title:	edifenphos_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398240
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_CONF42_water
S	-1.327064	1.836893	0.414259
S	-0.784360	-1.264318	-0.951811
P	-1.561866	-0.224360	0.698263
O	-3.131790	-0.398017	0.527162
O	-1.061149	-0.718657	2.002988
C	0.441121	1.913267	0.244126
C	0.882081	-1.598162	-0.428181
C	-3.881041	0.045813	-0.631511
C	1.271669	1.647851	1.328447
C	1.142399	-2.455169	0.636433
C	0.971888	2.309148	-0.977676
C	1.922874	-1.058430	-1.174293
C	-5.114544	-0.807144	-0.756055
C	2.644884	1.761738	1.175407
C	2.457260	-2.733749	0.977231
C	2.346378	2.443712	-1.112449
C	3.234206	-1.360167	-0.836630
C	3.182379	2.164146	-0.040814
C	3.503233	-2.186862	0.244900
H	-4.142009	1.095058	-0.488854
H	-3.270879	-0.028537	-1.534847
H	0.854108	1.360802	2.283806
H	0.332115	-2.906539	1.190900
H	0.319135	2.510768	-1.816576
H	1.713160	-0.403221	-2.008499
H	-4.861731	-1.854612	-0.917121
H	-5.748405	-0.726912	0.126512
H	-5.692041	-0.465013	-1.614618
H	3.294874	1.545795	2.012676
H	2.663295	-3.390561	1.811779
H	2.762075	2.756694	-2.060866
H	4.044297	-0.937573	-1.415793
H	4.254285	2.259961	-0.151850
H	4.526952	-2.412648	0.512277

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	1.777992
S1	P3	2.093933
S2	C7	1.778389
S2	P3	2.099708
P3	O4	1.588740
P3	O5	1.482348
O4	C8	1.449443
C6	C11	1.389689
C6	C9	1.391405
C7	C12	1.389692
C7	C10	1.391269
C8	H21	1.092631
C8	H20	1.090583
C8	C13	1.504851
C9	C14	1.386402
C9	H22	1.081418
C10	C15	1.386582
C10	H23	1.080615
C11	C16	1.387622
C11	H24	1.081892
C12	H25	1.081286
C12	C17	1.387319
C13	H26	1.089516
C13	H28	1.089810
C13	H27	1.089560
C14	C18	1.389254
C14	H29	1.081729
C15	H30	1.081815
C15	C19	1.389048
C16	C18	1.387608
C16	H31	1.081784
C17	C19	1.387626
C17	H32	1.081787
C18	H33	1.081893
C19	H34	1.081883

Solvation input


CPCM Dielectric	-0.03204967Eh
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	-1830.89280854	Eh
Nuclear Repulsion	1922.02337581	Eh
Electronic Energy	-3752.91618435	Eh
One Electron Energy	-6339.53575857	Eh
Two Electron Energy	2586.61957422	Eh
Potential Energy	-3656.63210011	Eh
Kinetic Energy	1825.73929157	Eh
Virial Ratio	2.00282270
Dispersion correction	-0.019599103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.45832	-1.51100	0.94732
y	-1.03239	1.75545	0.72307
z	-5.43022	3.28271	-2.14751
μ [Debye]			6.24272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89280854	Eh
Final Single Point Energy	-1830.91240765
CPCM Dielectric	-0.03204967	Eh
Nuclear Repulsion	1922.02337581	Eh
Dispersion correction	-0.019599103	Eh

Report data

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