edifenphos_CONF228_octanol

Title:	edifenphos_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398332
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_CONF228_octanol
S	-1.287638	2.195075	-0.334912
S	0.201967	-0.451253	-1.491875
P	-1.019125	0.166268	0.090880
O	-2.472760	-0.399864	-0.240105
O	-0.485025	-0.141845	1.438710
C	0.303865	2.755509	0.237037
C	0.706437	-2.032879	-0.851084
C	-3.263645	-1.091117	0.755510
C	0.504538	2.972982	1.595657
C	0.064344	-3.186872	-1.285973
C	1.326499	2.984279	-0.676143
C	1.764875	-2.105872	0.047622
C	-2.833151	-2.527540	0.917798
C	1.743199	3.408207	2.041234
C	0.485187	-4.421641	-0.812775
C	2.561619	3.423529	-0.220797
C	2.176504	-3.344138	0.516429
C	2.771964	3.630641	1.135493
C	1.537428	-4.500785	0.088899
H	-3.224827	-0.553370	1.704066
H	-4.284838	-1.031734	0.382909
H	-0.299541	2.803699	2.299186
H	-0.756359	-3.122187	-1.988370
H	1.164552	2.817562	-1.732975
H	2.267154	-1.204509	0.373303
H	-1.812809	-2.609468	1.292661
H	-3.490336	-3.014117	1.640111
H	-2.906824	-3.075324	-0.021684
H	1.903500	3.570878	3.099009
H	-0.012910	-5.321866	-1.148388
H	3.361317	3.598204	-0.928542
H	2.999426	-3.404526	1.216593
H	3.738575	3.967112	1.487309
H	1.862819	-5.465159	0.456866

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	1.781599
S1	P3	2.090324
S2	P3	2.092250
S2	C7	1.779507
P3	O4	1.594714
P3	O5	1.482175
O4	C8	1.447266
C6	C9	1.390472
C6	C11	1.389969
C7	C12	1.390429
C7	C10	1.390364
C8	H21	1.088666
C8	C13	1.508302
C8	H20	1.091072
C9	C14	1.386449
C9	H22	1.081736
C10	C15	1.387689
C10	H23	1.082173
C11	C16	1.387733
C11	H24	1.082088
C12	H25	1.082039
C12	C17	1.386550
C13	H26	1.090107
C13	H27	1.091048
C13	H28	1.090010
C14	C18	1.388597
C14	H29	1.082149
C15	C19	1.387981
C15	H30	1.082193
C16	C18	1.388043
C16	H31	1.082096
C17	H32	1.082163
C17	C19	1.388896
C18	H33	1.082277
C19	H34	1.082264

Solvation input


CPCM Dielectric	-0.02419351Eh
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	-1830.90571029	Eh
Nuclear Repulsion	1879.48321509	Eh
Electronic Energy	-3710.38892538	Eh
One Electron Energy	-6254.81080794	Eh
Two Electron Energy	2544.42188256	Eh
Potential Energy	-3656.63853030	Eh
Kinetic Energy	1825.73282001	Eh
Virial Ratio	2.00283332
Dispersion correction	-0.017486264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15865	-0.99155	0.16710
y	-11.15874	10.36249	-0.79625
z	7.04554	-7.01686	0.02869
μ [Debye]			2.06929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90571029	Eh
Final Single Point Energy	-1830.92319655
CPCM Dielectric	-0.02419351	Eh
Nuclear Repulsion	1879.48321509	Eh
Dispersion correction	-0.017486264	Eh

Report data

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