edifenphos_CONF129_octanol

Title:	edifenphos_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398343
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_CONF129_octanol
S	-1.304493	1.698944	-0.995590
S	0.350944	-1.067410	-1.467156
P	-0.801963	-0.088269	-0.028622
O	-2.174493	-0.902039	-0.031732
O	-0.138323	0.075432	1.285646
C	0.090842	2.655565	-0.439853
C	0.921347	-2.390422	-0.419211
C	-2.979514	-1.016594	1.165279
C	1.277571	2.644903	-1.161678
C	2.115918	-2.242667	0.275299
C	-0.031474	3.421472	0.713705
C	0.172261	-3.555832	-0.305470
C	-3.615091	0.286442	1.580360
C	2.353420	3.398815	-0.715257
C	2.561706	-3.271919	1.091249
C	1.045859	4.180127	1.146097
C	0.624171	-4.577759	0.517206
C	2.238592	4.165493	0.436210
C	1.815294	-4.435902	1.216225
H	-3.739369	-1.752841	0.909163
H	-2.371413	-1.432133	1.969267
H	1.364643	2.051049	-2.061766
H	2.692858	-1.332475	0.180011
H	-0.959894	3.426934	1.269046
H	-0.754582	-3.664879	-0.853027
H	-4.279183	0.095494	2.424200
H	-2.878769	1.021589	1.906196
H	-4.211518	0.719339	0.777464
H	3.282142	3.385633	-1.270069
H	3.490819	-3.160264	1.634783
H	0.953453	4.778950	2.042836
H	0.041486	-5.484620	0.613020
H	3.079436	4.752834	0.780713
H	2.163399	-5.234361	1.858806

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	1.780710
S1	P3	2.093250
S2	C7	1.781547
S2	P3	2.087413
P3	O5	1.481390
P3	O4	1.595641
O4	C8	1.447072
C6	C11	1.390061
C6	C9	1.389054
C7	C10	1.389667
C7	C12	1.390053
C8	H21	1.090347
C8	H20	1.088593
C8	C13	1.508030
C9	H22	1.081851
C9	C14	1.387489
C10	C15	1.387033
C10	H23	1.081845
C11	H24	1.081849
C11	C16	1.386783
C12	H25	1.082011
C12	C17	1.387571
C13	H27	1.090312
C13	H26	1.090663
C13	H28	1.089847
C14	C18	1.388113
C14	H29	1.081903
C15	H30	1.082195
C15	C19	1.388383
C16	C18	1.388080
C16	H31	1.082252
C17	C19	1.388353
C17	H32	1.082173
C18	H33	1.081975
C19	H34	1.082416

Solvation input


CPCM Dielectric	-0.02552910Eh
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	-1830.90543248	Eh
Nuclear Repulsion	1871.77438768	Eh
Electronic Energy	-3702.67982016	Eh
One Electron Energy	-6239.50188190	Eh
Two Electron Energy	2536.82206174	Eh
Potential Energy	-3656.65507744	Eh
Kinetic Energy	1825.74964496	Eh
Virial Ratio	2.00282393
Dispersion correction	-0.016723253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65067	1.52755	-0.12312
y	-1.39608	1.01468	-0.38140
z	10.96017	-10.51763	0.44254
μ [Debye]			1.51757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90543248	Eh
Final Single Point Energy	-1830.92215573
CPCM Dielectric	-0.0255291	Eh
Nuclear Repulsion	1871.77438768	Eh
Dispersion correction	-0.016723253	Eh

Report data

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