edifenphos_CONF117_water

Title:	edifenphos_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398282
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_CONF117_water
S	-1.191120	1.987664	-0.117631
S	-0.721689	-1.216050	-1.286564
P	-1.626119	-0.030761	0.184013
O	-3.124925	0.017999	-0.347428
O	-1.377390	-0.523694	1.562435
C	0.571655	1.950012	0.132535
C	0.856729	-1.582828	-0.552278
C	-4.075467	-1.022107	0.004733
C	1.391725	2.336596	-0.921125
C	1.996878	-1.073672	-1.163298
C	1.116886	1.610212	1.366929
C	0.959097	-2.416234	0.556341
C	-4.811855	-0.675512	1.272811
C	2.766340	2.382841	-0.737072
C	3.246804	-1.385873	-0.649400
C	2.493553	1.631526	1.530508
C	2.213212	-2.708482	1.072364
C	3.318463	2.022338	0.483839
C	3.355658	-2.193975	0.473664
H	-4.754229	-1.080179	-0.843586
H	-3.567513	-1.985054	0.088540
H	0.961970	2.597884	-1.879153
H	1.909671	-0.433893	-2.030923
H	0.479121	1.336598	2.195731
H	0.074299	-2.839230	1.011021
H	-4.143444	-0.637451	2.132160
H	-5.325169	0.281827	1.185032
H	-5.563056	-1.441205	1.467043
H	3.404579	2.690068	-1.554689
H	4.133586	-0.987512	-1.123982
H	2.920503	1.355497	2.485378
H	2.296612	-3.347854	1.941041
H	4.391121	2.048227	0.622222
H	4.331075	-2.428335	0.878791

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	1.780836
S1	P3	2.086685
S2	C7	1.779074
S2	P3	2.094159
P3	O4	1.590983
P3	O5	1.484889
O4	C8	1.452366
C6	C9	1.390022
C6	C11	1.391571
C7	C12	1.390712
C7	C10	1.390153
C8	C13	1.506790
C8	H21	1.091928
C8	H20	1.087996
C9	H22	1.082025
C9	C14	1.387653
C10	C15	1.387038
C10	H23	1.081525
C11	C16	1.386515
C11	H24	1.080982
C12	H25	1.080984
C12	C17	1.387261
C13	H27	1.089814
C13	H26	1.089359
C13	H28	1.090099
C14	C18	1.387597
C14	H29	1.081774
C15	C19	1.387858
C15	H30	1.081805
C16	H31	1.081783
C16	C18	1.388786
C17	C19	1.388648
C17	H32	1.081828
C18	H33	1.081857
C19	H34	1.081892

Solvation input


CPCM Dielectric	-0.02798842Eh
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	-1830.89435223	Eh
Nuclear Repulsion	1923.31330638	Eh
Electronic Energy	-3754.20765861	Eh
One Electron Energy	-6342.47682786	Eh
Two Electron Energy	2588.26916925	Eh
Potential Energy	-3656.63888412	Eh
Kinetic Energy	1825.74453189	Eh
Virial Ratio	2.00282067
Dispersion correction	-0.019951430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77633	-1.74464	1.03168
y	-4.45618	4.11650	-0.33968
z	5.16300	-5.81919	-0.65618
μ [Debye]			3.22550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89435223	Eh
Final Single Point Energy	-1830.91430366
CPCM Dielectric	-0.02798842	Eh
Nuclear Repulsion	1923.31330638	Eh
Dispersion correction	-0.019951430	Eh

Report data

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