edifenphos_CONF87_octanol

Title:	edifenphos_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398287
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_CONF87_octanol
S	-1.516361	1.823500	-0.278522
S	-0.223044	-0.995429	-1.469512
P	-1.362496	-0.226198	0.114909
O	-2.840825	-0.711070	-0.233947
O	-0.833546	-0.575505	1.454656
C	0.205149	2.231649	-0.088420
C	0.998790	-1.889339	-0.539621
C	-3.810379	-1.004848	0.800573
C	0.757661	2.358865	1.181271
C	2.150737	-1.238518	-0.112986
C	0.983494	2.431546	-1.223027
C	0.816710	-3.244868	-0.294905
C	-4.328761	0.238006	1.479726
C	2.101557	2.677539	1.311096
C	3.125240	-1.954907	0.565552
C	2.324545	2.758379	-1.083147
C	1.798579	-3.953826	0.382031
C	2.884633	2.876409	0.181736
C	2.951445	-3.310813	0.811303
H	-4.611561	-1.527019	0.280341
H	-3.372667	-1.697009	1.521521
H	0.144606	2.215806	2.061043
H	2.284098	-0.181292	-0.306376
H	0.547612	2.329320	-2.207974
H	-0.083404	-3.743202	-0.630468
H	-3.558335	0.741438	2.065159
H	-4.744657	0.946214	0.762190
H	-5.127204	-0.045800	2.167006
H	2.535274	2.773944	2.297854
H	4.022799	-1.452085	0.901358
H	2.931647	2.915487	-1.965129
H	1.660158	-5.009958	0.573369
H	3.932270	3.126846	0.287786
H	3.716147	-3.867251	1.337609

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	1.779416
S1	P3	2.092779
S2	P3	2.097727
S2	C7	1.776697
P3	O4	1.594446
P3	O5	1.482135
O4	C8	1.447954
C6	C9	1.390528
C6	C11	1.390364
C7	C12	1.389424
C7	C10	1.390168
C8	H20	1.088667
C8	H21	1.091075
C8	C13	1.508196
C9	H22	1.081805
C9	C14	1.387251
C10	H23	1.083010
C10	C15	1.386825
C11	C16	1.387373
C11	H24	1.081926
C12	C17	1.387419
C12	H25	1.082194
C13	H28	1.091060
C13	H26	1.090748
C13	H27	1.090590
C14	C18	1.388600
C14	H29	1.082172
C15	C19	1.388913
C15	H30	1.082224
C16	C18	1.388365
C16	H31	1.082196
C17	H32	1.082213
C17	C19	1.388107
C18	H33	1.082362
C19	H34	1.082308

Solvation input


CPCM Dielectric	-0.02459113Eh
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	-1830.90397067	Eh
Nuclear Repulsion	1898.85968292	Eh
Electronic Energy	-3729.76365359	Eh
One Electron Energy	-6293.54829411	Eh
Two Electron Energy	2563.78464052	Eh
Potential Energy	-3656.63982322	Eh
Kinetic Energy	1825.73585255	Eh
Virial Ratio	2.00283070
Dispersion correction	-0.018114866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50778	-1.04010	0.46768
y	-1.49110	1.42534	-0.06577
z	7.83585	-7.82729	0.00856
μ [Debye]			1.20065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90397067	Eh
Final Single Point Energy	-1830.92208554
CPCM Dielectric	-0.02459113	Eh
Nuclear Repulsion	1898.85968292	Eh
Dispersion correction	-0.018114866	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License