edifenphos_CONF240_octanol

Title:	edifenphos_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398324
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_CONF240_octanol
S	-0.280390	0.864303	1.536677
S	0.232344	-0.958447	-1.302616
P	-1.175667	-0.406303	0.145889
O	-2.108110	0.564500	-0.705633
O	-1.799196	-1.550234	0.851564
C	0.261429	2.199512	0.493459
C	1.062602	-2.235573	-0.382761
C	-3.217372	0.046968	-1.483142
C	1.555251	2.202338	-0.014417
C	2.151101	-1.919678	0.422008
C	-0.597107	3.265390	0.245187
C	0.632098	-3.551938	-0.502924
C	-4.488459	0.045295	-0.672930
C	1.983863	3.270637	-0.789056
C	2.802793	-2.927832	1.117633
C	-0.159778	4.329584	-0.528807
C	1.296900	-4.554736	0.186772
C	1.127436	4.331083	-1.049965
C	2.377483	-4.243646	1.001046
H	-3.296424	0.713103	-2.340568
H	-2.985729	-0.951409	-1.861485
H	2.227068	1.380839	0.193729
H	2.490851	-0.896532	0.507981
H	-1.597642	3.267339	0.656833
H	-0.212620	-3.793672	-1.134417
H	-4.429882	-0.641859	0.170813
H	-4.722722	1.041579	-0.297295
H	-5.315336	-0.275434	-1.307935
H	2.989899	3.271880	-1.187772
H	3.644591	-2.681533	1.751224
H	-0.827287	5.158628	-0.723791
H	0.965953	-5.580568	0.089897
H	1.464618	5.162297	-1.655611
H	2.889744	-5.028025	1.543037

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	1.778948
S1	P3	2.085726
S2	P3	2.094164
S2	C7	1.779470
P3	O5	1.481669
P3	O4	1.592796
O4	C8	1.450111
C6	C9	1.389936
C6	C11	1.390978
C7	C10	1.390062
C7	C12	1.390176
C8	H20	1.088653
C8	C13	1.507351
C8	H21	1.092501
C9	C14	1.387457
C9	H22	1.081445
C10	H23	1.081503
C10	C15	1.387433
C11	H24	1.081909
C11	C16	1.386662
C12	C17	1.386811
C12	H25	1.082020
C13	H26	1.089731
C13	H28	1.090791
C13	H27	1.090212
C14	H29	1.082167
C14	C18	1.387835
C15	C19	1.387749
C15	H30	1.082000
C16	H31	1.082082
C16	C18	1.388714
C17	C19	1.388337
C17	H32	1.082239
C18	H33	1.082319
C19	H34	1.082320

Solvation input


CPCM Dielectric	-0.02684697Eh
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	-1830.90626027	Eh
Nuclear Repulsion	1876.72328014	Eh
Electronic Energy	-3707.62954041	Eh
One Electron Energy	-6248.93780404	Eh
Two Electron Energy	2541.30826363	Eh
Potential Energy	-3656.63630717	Eh
Kinetic Energy	1825.73004690	Eh
Virial Ratio	2.00283515
Dispersion correction	-0.017108756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.21661	4.87191	0.65530
y	1.68085	-0.71734	0.96352
z	-4.75734	3.46520	-1.29215
μ [Debye]			4.42259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90626027	Eh
Final Single Point Energy	-1830.92336902
CPCM Dielectric	-0.02684697	Eh
Nuclear Repulsion	1876.72328014	Eh
Dispersion correction	-0.017108756	Eh

Report data

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