edifenphos_CONF117_octanol

Title:	edifenphos_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398347
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_octanol
S	-1.196605	1.984106	-0.113680
S	-0.713742	-1.215219	-1.288889
P	-1.623812	-0.038043	0.188003
O	-3.121220	0.009371	-0.350551
O	-1.377419	-0.534683	1.562713
C	0.566367	1.955851	0.135699
C	0.862624	-1.589169	-0.553500
C	-4.075354	-1.022159	0.004679
C	1.384594	2.350541	-0.916703
C	2.005936	-1.090348	-1.167536
C	1.114775	1.616354	1.368688
C	0.961866	-2.419209	0.557927
C	-4.812493	-0.668389	1.270950
C	2.758885	2.404619	-0.733144
C	3.254589	-1.411274	-0.656142
C	2.491207	1.645994	1.531964
C	2.214744	-2.719657	1.071761
C	3.313631	2.044282	0.486512
C	3.359977	-2.217386	0.468468
H	-4.754850	-1.080912	-0.843896
H	-3.574649	-1.989130	0.092632
H	0.952892	2.612583	-1.874006
H	1.921972	-0.453183	-2.037675
H	0.479117	1.334980	2.196710
H	0.074648	-2.831002	1.018265
H	-4.145227	-0.630982	2.131615
H	-5.320571	0.291970	1.180279
H	-5.568784	-1.429171	1.467656
H	3.395101	2.719257	-1.550057
H	4.143506	-1.021819	-1.134904
H	2.919922	1.369512	2.486283
H	2.294752	-3.356406	1.943138
H	4.386418	2.077259	0.625102
H	4.334779	-2.459151	0.871628

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	P3	2.088685
S1	C6	1.780747
S2	C7	1.779204
S2	P3	2.096469
P3	O5	1.482292
P3	O4	1.592017
O4	C8	1.449350
C6	C9	1.390261
C6	C11	1.391500
C7	C12	1.390714
C7	C10	1.390333
C8	H21	1.092462
C8	H20	1.088690
C8	C13	1.507305
C9	C14	1.387550
C9	H22	1.082341
C10	C15	1.386958
C10	H23	1.081744
C11	C16	1.386399
C11	H24	1.081135
C12	C17	1.387082
C12	H25	1.081037
C13	H26	1.089673
C13	H28	1.090623
C13	H27	1.090254
C14	C18	1.387497
C14	H29	1.082181
C15	C19	1.387685
C15	H30	1.082156
C16	H31	1.082111
C16	C18	1.388519
C17	C19	1.388451
C17	H32	1.082196
C18	H33	1.082205
C19	H34	1.082233

Solvation input


CPCM Dielectric	-0.02281780Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.90490241	Eh
Nuclear Repulsion	1921.31715319	Eh
Electronic Energy	-3752.22205561	Eh
One Electron Energy	-6338.27372859	Eh
Two Electron Energy	2586.05167298	Eh
Potential Energy	-3656.63855995	Eh
Kinetic Energy	1825.73365753	Eh
Virial Ratio	2.00283242
Dispersion correction	-0.019834476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.75549	-1.81368	0.94181
y	-4.40411	4.07172	-0.33239
z	5.15264	-5.69571	-0.54307
μ [Debye]			2.88962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90490241	Eh
Final Single Point Energy	-1830.92473689
CPCM Dielectric	-0.0228178	Eh
Nuclear Repulsion	1921.31715319	Eh
Dispersion correction	-0.019834476	Eh

Report data

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