edifenphos_CONF332_octanol

Title:	edifenphos_CONF332_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398306
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_CONF332_octanol
S	-0.658076	1.915869	-1.154609
S	0.250286	-1.069107	-1.869108
P	-0.198920	0.099558	-0.202485
O	-1.578867	-0.533902	0.291078
O	0.850717	0.220453	0.838188
C	0.135529	3.022955	-0.009956
C	0.423019	-2.613701	-0.996938
C	-1.949855	-0.549265	1.688579
C	-0.592519	3.540500	1.054695
C	-0.628436	-3.522745	-0.980622
C	1.463585	3.383220	-0.203728
C	1.620152	-2.900195	-0.349871
C	-1.558149	-1.854796	2.332833
C	0.019514	4.416628	1.938994
C	-0.477563	-4.725809	-0.306200
C	2.066032	4.263116	0.683629
C	1.758288	-4.102981	0.327081
C	1.347888	4.776270	1.755434
C	0.710897	-5.013888	0.351611
H	-1.507146	0.298802	2.214399
H	-3.030762	-0.414654	1.699228
H	-1.628027	3.258388	1.194312
H	-1.556556	-3.293890	-1.487591
H	2.024003	2.979446	-1.036729
H	2.438855	-2.193297	-0.378186
H	-0.476024	-1.987028	2.355051
H	-1.917743	-1.866413	3.362778
H	-2.004194	-2.704830	1.816049
H	-0.543367	4.815862	2.772569
H	-1.293969	-5.436141	-0.289959
H	3.100930	4.544408	0.538679
H	2.687198	-4.327656	0.834859
H	1.824372	5.458122	2.447813
H	0.822212	-5.950924	0.881742

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	2.101511
S1	C6	1.779235
S2	C7	1.782214
S2	P3	2.084513
P3	O4	1.596599
P3	O5	1.483022
O4	C8	1.445987
C6	C11	1.389630
C6	C9	1.389744
C7	C12	1.390648
C7	C10	1.390031
C8	H20	1.091648
C8	H21	1.089309
C8	C13	1.507617
C9	C14	1.387144
C9	H22	1.082292
C10	C15	1.387433
C10	H23	1.082035
C11	H24	1.082124
C11	C16	1.387286
C12	C17	1.387098
C12	H25	1.082026
C13	H28	1.090220
C13	H26	1.090401
C13	H27	1.090976
C14	C18	1.388385
C14	H29	1.082160
C15	H30	1.082291
C15	C19	1.388576
C16	H31	1.082197
C16	C18	1.388461
C17	H32	1.082216
C17	C19	1.388302
C18	H33	1.082288
C19	H34	1.082343

Solvation input


CPCM Dielectric	-0.02554680Eh
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	-1830.90398617	Eh
Nuclear Repulsion	1863.90424121	Eh
Electronic Energy	-3694.80822737	Eh
One Electron Energy	-6223.60347863	Eh
Two Electron Energy	2528.79525126	Eh
Potential Energy	-3656.63212925	Eh
Kinetic Energy	1825.72814309	Eh
Virial Ratio	2.00283495
Dispersion correction	-0.017487290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66990	0.96140	-0.70850
y	-6.33631	5.84725	-0.48906
z	15.34085	-14.26778	1.07308
μ [Debye]			3.49684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90398617	Eh
Final Single Point Energy	-1830.92147346
CPCM Dielectric	-0.0255468	Eh
Nuclear Repulsion	1863.90424121	Eh
Dispersion correction	-0.017487290	Eh

Report data

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