edifenphos_CONF14_water

Title:	edifenphos_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398279
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_CONF14_water
S	-0.833096	1.353913	-0.759439
S	-1.197533	-1.967344	-0.098511
P	-1.449583	-0.042621	0.685236
O	-3.032180	0.082113	0.736971
O	-0.806886	0.172333	2.002524
C	0.695323	1.902260	-0.034569
C	0.556767	-1.900624	-0.382000
C	-3.891635	0.008993	-0.426854
C	0.686490	2.770646	1.051708
C	1.443009	-1.928898	0.690022
C	1.893447	1.496163	-0.608255
C	1.026128	-1.875785	-1.690114
C	-4.794377	-1.192109	-0.322621
C	1.891091	3.215840	1.574918
C	2.807671	-1.912864	0.444708
C	3.093382	1.952941	-0.082190
C	2.394121	-1.880204	-1.924695
C	3.093533	2.807578	1.011173
C	3.284216	-1.890867	-0.859652
H	-4.462906	0.936288	-0.443395
H	-3.302137	-0.032157	-1.347220
H	-0.248979	3.098391	1.484456
H	1.074548	-1.971090	1.705880
H	1.890935	0.822585	-1.454329
H	0.330947	-1.852796	-2.518730
H	-5.482907	-1.190785	-1.167919
H	-4.234467	-2.127628	-0.352107
H	-5.386674	-1.167665	0.592053
H	1.889284	3.886082	2.424124
H	3.499172	-1.925586	1.276442
H	4.026755	1.633571	-0.526238
H	2.761799	-1.864159	-2.941887
H	4.030194	3.158484	1.423459
H	4.349990	-1.885563	-1.045165

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	1.778254
S1	P3	2.101773
S2	P3	2.093406
S2	C7	1.778310
P3	O4	1.588348
P3	O5	1.481389
O4	C8	1.448619
C6	C9	1.390744
C6	C11	1.389076
C7	C12	1.389992
C7	C10	1.391206
C8	H21	1.093743
C8	H20	1.089266
C8	C13	1.506139
C9	H22	1.081568
C9	C14	1.386726
C10	C15	1.386628
C10	H23	1.081439
C11	H24	1.081460
C11	C16	1.387528
C12	C17	1.387967
C12	H25	1.081855
C13	H28	1.089973
C13	H26	1.090231
C13	H27	1.090672
C14	C18	1.389371
C14	H29	1.081840
C15	H30	1.081719
C15	C19	1.388861
C16	C18	1.387749
C16	H31	1.081832
C17	C19	1.388056
C17	H32	1.081723
C18	H33	1.081873
C19	H34	1.081812

Solvation input


CPCM Dielectric	-0.03279755Eh
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	-1830.89287370	Eh
Nuclear Repulsion	1918.91018418	Eh
Electronic Energy	-3749.80305789	Eh
One Electron Energy	-6333.44062842	Eh
Two Electron Energy	2583.63757054	Eh
Potential Energy	-3656.63686333	Eh
Kinetic Energy	1825.74398962	Eh
Virial Ratio	2.00282016
Dispersion correction	-0.019183011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00318	-1.37441	0.62876
y	-0.45586	0.42220	-0.03366
z	-3.93316	1.86314	-2.07002
μ [Debye]			5.49961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.8928737	Eh
Final Single Point Energy	-1830.91205672
CPCM Dielectric	-0.03279755	Eh
Nuclear Repulsion	1918.91018418	Eh
Dispersion correction	-0.019183011	Eh

Report data

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