edifenphos_CONF101_octanol

Title:	edifenphos_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398352
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_CONF101_octanol
S	-0.581766	1.461464	-1.179159
S	0.263057	-0.756559	1.272409
P	-1.321244	0.296594	0.392383
O	-2.184074	-0.704998	-0.493062
O	-2.004070	1.046118	1.473524
C	0.489227	2.505855	-0.216903
C	0.623295	-2.035044	0.089235
C	-3.397146	-1.317399	0.009037
C	-0.043732	3.582065	0.484079
C	1.203173	-1.751898	-1.142496
C	1.858466	2.263794	-0.209783
C	0.384382	-3.352743	0.466379
C	-3.128190	-2.412006	1.010785
C	0.802121	4.413738	1.202690
C	1.509129	-2.790779	-2.009568
C	2.697218	3.104286	0.507594
C	0.713813	-4.386322	-0.398683
C	2.170248	4.176372	1.214763
C	1.266962	-4.107199	-1.640650
H	-4.043070	-0.545263	0.429441
H	-3.885967	-1.715239	-0.878241
H	-1.108375	3.773242	0.464188
H	1.416548	-0.731378	-1.429740
H	2.268953	1.426459	-0.759040
H	-0.052515	-3.572297	1.432004
H	-2.687175	-2.031427	1.932519
H	-4.076237	-2.883491	1.273488
H	-2.477310	-3.182667	0.598821
H	0.390291	5.250998	1.750824
H	1.948385	-2.568661	-2.973595
H	3.763395	2.918419	0.514005
H	0.531916	-5.410516	-0.099863
H	2.826963	4.830045	1.774240
H	1.514980	-4.914455	-2.317625

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	1.778684
S1	P3	2.091290
S2	P3	2.096088
S2	C7	1.778819
P3	O4	1.591124
P3	O5	1.482195
O4	C8	1.448683
C6	C11	1.390489
C6	C9	1.390557
C7	C10	1.390536
C7	C12	1.391276
C8	C13	1.507979
C8	H21	1.088340
C8	H20	1.090941
C9	H22	1.081854
C9	C14	1.386921
C10	H23	1.081434
C10	C15	1.387334
C11	H24	1.082272
C11	C16	1.387286
C12	H25	1.082365
C12	C17	1.387495
C13	H26	1.090380
C13	H27	1.090919
C13	H28	1.089623
C14	C18	1.388618
C14	H29	1.082155
C15	C19	1.388419
C15	H30	1.082419
C16	H31	1.082276
C16	C18	1.388220
C17	H32	1.082291
C17	C19	1.387936
C18	H33	1.082394
C19	H34	1.082345

Solvation input


CPCM Dielectric	-0.02575227Eh
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	-1830.90435795	Eh
Nuclear Repulsion	1888.70185410	Eh
Electronic Energy	-3719.60621205	Eh
One Electron Energy	-6272.70591087	Eh
Two Electron Energy	2553.09969882	Eh
Potential Energy	-3656.62978705	Eh
Kinetic Energy	1825.72542910	Eh
Virial Ratio	2.00283664
Dispersion correction	-0.018087340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79000	1.50033	0.71033
y	-9.16417	7.77688	-1.38729
z	0.20984	-1.10292	-0.89308
μ [Debye]			4.56586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90435795	Eh
Final Single Point Energy	-1830.92244529
CPCM Dielectric	-0.02575227	Eh
Nuclear Repulsion	1888.7018541	Eh
Dispersion correction	-0.018087340	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License