edifenphos_CONF229_octanol

Title:	edifenphos_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398331
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_CONF229_octanol
S	-1.272892	1.974964	-0.597749
S	0.494654	-0.686196	-1.358001
P	-0.770516	0.077160	0.114846
O	-2.129289	-0.724941	-0.117455
O	-0.212492	0.046621	1.487745
C	0.250050	2.807452	-0.197817
C	0.826388	-2.231423	-0.535273
C	-3.033153	-0.993574	0.983477
C	1.209785	2.980470	-1.188673
C	1.841331	-2.307323	0.411597
C	0.456615	3.303662	1.084370
C	0.054258	-3.346708	-0.840402
C	-2.745553	-2.338383	1.600295
C	2.387812	3.649488	-0.889792
C	2.079579	-3.509988	1.059164
C	1.637949	3.970584	1.373540
C	0.300922	-4.545599	-0.187252
C	2.603247	4.141814	0.390006
C	1.309156	-4.626919	0.763245
H	-2.979193	-0.197081	1.728105
H	-4.029958	-0.965411	0.545703
H	1.040485	2.596629	-2.186291
H	2.439691	-1.435722	0.641233
H	-0.298044	3.176614	1.849129
H	-0.735420	-3.279911	-1.577254
H	-3.479920	-2.534902	2.382999
H	-2.821139	-3.139708	0.864901
H	-1.755784	-2.372573	2.056175
H	3.137748	3.781611	-1.658563
H	2.866523	-3.572205	1.799230
H	1.803520	4.357025	2.370714
H	-0.299844	-5.415098	-0.419991
H	3.524511	4.660735	0.621323
H	1.495760	-5.562647	1.273716

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	2.088500
S1	C6	1.781105
S2	C7	1.781756
S2	P3	2.086300
P3	O4	1.594865
P3	O5	1.482287
O4	C8	1.449547
C6	C11	1.390287
C6	C9	1.390260
C7	C10	1.390120
C7	C12	1.390377
C8	H21	1.089064
C8	H20	1.091688
C8	C13	1.507212
C9	H22	1.082238
C9	C14	1.387322
C10	H23	1.081876
C10	C15	1.386545
C11	C16	1.387067
C11	H24	1.081900
C12	C17	1.387367
C12	H25	1.082129
C13	H27	1.090247
C13	H28	1.090247
C13	H26	1.091119
C14	C18	1.388049
C14	H29	1.082067
C15	C19	1.388760
C15	H30	1.082058
C16	C18	1.388690
C16	H31	1.082177
C17	H32	1.082181
C17	C19	1.388018
C18	H33	1.082365
C19	H34	1.082122

Solvation input


CPCM Dielectric	-0.02480376Eh
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	-1830.90689559	Eh
Nuclear Repulsion	1875.55416695	Eh
Electronic Energy	-3706.46106255	Eh
One Electron Energy	-6247.01252205	Eh
Two Electron Energy	2540.55145950	Eh
Potential Energy	-3656.64330098	Eh
Kinetic Energy	1825.73640539	Eh
Virial Ratio	2.00283200
Dispersion correction	-0.017339090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42039	0.34428	-0.07612
y	-8.82548	8.24312	-0.58236
z	8.81933	-8.74233	0.07700
μ [Debye]			1.50561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90689559	Eh
Final Single Point Energy	-1830.92423468
CPCM Dielectric	-0.02480376	Eh
Nuclear Repulsion	1875.55416695	Eh
Dispersion correction	-0.017339090	Eh

Report data

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