edifenphos_CONF269_octanol

Title:	edifenphos_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398315
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_CONF269_octanol
S	0.202365	1.417234	-1.542066
S	-0.326414	-1.716606	-1.261021
P	0.110747	-0.054441	-0.057063
O	-1.175288	0.277048	0.826695
O	1.309939	-0.194147	0.798073
C	0.148345	2.831657	-0.458150
C	0.530963	-2.965355	-0.327977
C	-2.510944	0.324454	0.289182
C	1.271102	3.174698	0.287679
C	0.074062	-3.350827	0.926906
C	-1.009558	3.597643	-0.392176
C	1.628375	-3.590530	-0.905622
C	-3.389914	1.073801	1.255456
C	1.222646	4.284392	1.118224
C	0.734205	-4.359800	1.610775
C	-1.043046	4.712191	0.433838
C	2.269402	-4.613285	-0.220977
C	0.068724	5.052501	1.192252
C	1.827250	-4.994982	1.036643
H	-2.508627	0.815260	-0.687630
H	-2.867114	-0.697791	0.147916
H	2.176105	2.585879	0.219537
H	-0.788836	-2.869800	1.369376
H	-1.878343	3.327821	-0.978830
H	1.982474	-3.283667	-1.880739
H	-4.402118	1.116455	0.852419
H	-3.437871	0.577340	2.224850
H	-3.044613	2.097316	1.403215
H	2.091475	4.550078	1.705709
H	0.387688	-4.654226	2.591888
H	-1.942122	5.311797	0.485640
H	3.120903	-5.105692	-0.671518
H	0.036986	5.919843	1.839361
H	2.333922	-5.787828	1.570743

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	2.092715
S1	C6	1.782802
S2	P3	2.098432
S2	C7	1.779056
P3	O5	1.479472
P3	O4	1.595243
O4	C8	1.440536
C6	C9	1.390871
C6	C11	1.389902
C7	C12	1.388823
C7	C10	1.389992
C8	C13	1.505920
C8	H20	1.093187
C8	H21	1.091695
C9	C14	1.386930
C9	H22	1.081842
C10	H23	1.082478
C10	C15	1.386179
C11	C16	1.387674
C11	H24	1.082476
C12	C17	1.387690
C12	H25	1.081852
C13	H26	1.090328
C13	H28	1.090252
C13	H27	1.090183
C14	H29	1.081939
C14	C18	1.388167
C15	C19	1.388464
C15	H30	1.081362
C16	H31	1.081919
C16	C18	1.388177
C17	C19	1.386650
C17	H32	1.081899
C18	H33	1.082608
C19	H34	1.081935

Solvation input


CPCM Dielectric	-0.02898770Eh
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	-1830.90487072	Eh
Nuclear Repulsion	1853.73115690	Eh
Electronic Energy	-3684.63602762	Eh
One Electron Energy	-6202.84777105	Eh
Two Electron Energy	2518.21174343	Eh
Potential Energy	-3656.64262250	Eh
Kinetic Energy	1825.73775177	Eh
Virial Ratio	2.00283015
Dispersion correction	-0.016659548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91501	7.22409	-1.69092
y	3.37649	-3.05420	0.32230
z	9.08875	-9.11362	-0.02487
μ [Debye]			4.37582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90487072	Eh
Final Single Point Energy	-1830.92153027
CPCM Dielectric	-0.0289877	Eh
Nuclear Repulsion	1853.7311569	Eh
Dispersion correction	-0.016659548	Eh

Report data

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