edifenphos_CONF252_water

Title:	edifenphos_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398255
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_CONF252_water
S	-0.519750	1.764757	1.870099
S	1.365693	-0.703601	0.795578
P	-0.626485	-0.120148	0.982946
O	-1.057953	0.083790	-0.537512
O	-1.485902	-1.014213	1.800789
C	0.098239	2.759158	0.529161
C	1.034213	-2.269007	0.009799
C	-2.425556	-0.122796	-0.971293
C	-0.805447	3.369576	-0.333790
C	0.790199	-3.388180	0.798140
C	1.465158	2.969651	0.391455
C	1.037379	-2.362883	-1.377296
C	-2.577188	-1.497653	-1.570044
C	-0.332540	4.193089	-1.344592
C	0.549878	-4.611061	0.189215
C	1.928710	3.792787	-0.625188
C	0.792808	-3.590109	-1.976554
C	1.032290	4.403889	-1.491338
C	0.548985	-4.712179	-1.195669
H	-3.118273	0.028791	-0.142109
H	-2.616897	0.655581	-1.708098
H	-1.868648	3.207137	-0.214580
H	0.796181	-3.307639	1.876862
H	2.164133	2.501347	1.071959
H	1.226102	-1.487542	-1.984127
H	-3.600825	-1.623077	-1.924149
H	-1.910339	-1.637437	-2.420804
H	-2.377331	-2.279533	-0.836589
H	-1.032803	4.671734	-2.016119
H	0.362841	-5.484696	0.799174
H	2.991979	3.957889	-0.736863
H	0.790208	-3.667733	-3.055626
H	1.397361	5.048494	-2.279922
H	0.359560	-5.667631	-1.666685

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	1.780129
S1	P3	2.085977
S2	C7	1.782645
S2	P3	2.084298
P3	O5	1.485536
P3	O4	1.593596
O4	C8	1.449545
C6	C9	1.390663
C6	C11	1.389870
C7	C10	1.390530
C7	C12	1.390272
C8	H20	1.091046
C8	C13	1.507225
C8	H21	1.088744
C9	H22	1.082125
C9	C14	1.386916
C10	H23	1.081741
C10	C15	1.387077
C11	C16	1.387803
C11	H24	1.082109
C12	H25	1.081703
C12	C17	1.387447
C13	H27	1.089963
C13	H26	1.090392
C13	H28	1.090521
C14	H29	1.081859
C14	C18	1.388788
C15	H30	1.081791
C15	C19	1.388571
C16	H31	1.081791
C16	C18	1.388247
C17	H32	1.081863
C17	C19	1.388622
C18	H33	1.081969
C19	H34	1.081955

Solvation input


CPCM Dielectric	-0.03185448Eh
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	-1830.89595100	Eh
Nuclear Repulsion	1887.17064959	Eh
Electronic Energy	-3718.06660059	Eh
One Electron Energy	-6269.86791450	Eh
Two Electron Energy	2551.80131391	Eh
Potential Energy	-3656.63019208	Eh
Kinetic Energy	1825.73424108	Eh
Virial Ratio	2.00282720
Dispersion correction	-0.018240289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46526	5.67319	0.20793
y	-4.60067	5.13622	0.53554
z	-15.78509	13.16400	-2.62109
μ [Debye]			6.82042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.895951	Eh
Final Single Point Energy	-1830.91419129
CPCM Dielectric	-0.03185448	Eh
Nuclear Repulsion	1887.17064959	Eh
Dispersion correction	-0.018240289	Eh

Report data

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