edifenphos_CONF320_octanol

Title:	edifenphos_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398309
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_CONF320_octanol
S	-0.617282	1.715736	-1.291406
S	-0.539648	-1.452980	-1.594264
P	0.222780	0.047081	-0.344071
O	-0.469571	-0.106924	1.082896
O	1.695151	0.046879	-0.188173
C	-0.148099	2.948688	-0.092815
C	0.335324	-2.801060	-0.825667
C	-1.893096	-0.093419	1.293066
C	-1.136763	3.548156	0.679158
C	1.587622	-3.168474	-1.303146
C	1.180485	3.344085	0.021643
C	-0.251465	-3.483381	0.233642
C	-2.176826	-0.708282	2.638585
C	-0.787589	4.542718	1.581502
C	2.255578	-4.230942	-0.712019
C	1.519522	4.330635	0.935795
C	0.428469	-4.539399	0.823125
C	0.538816	4.929991	1.714519
C	1.679761	-4.912846	0.351602
H	-2.244228	0.939102	1.256918
H	-2.398159	-0.648607	0.498683
H	-2.170850	3.244526	0.577123
H	2.036205	-2.632279	-2.128889
H	1.943381	2.894055	-0.599107
H	-1.230458	-3.196337	0.595089
H	-1.668561	-0.171126	3.439892
H	-3.248448	-0.658302	2.832600
H	-1.877004	-1.755917	2.675836
H	-1.555713	5.012037	2.181914
H	3.230167	-4.521633	-1.081595
H	2.553283	4.635951	1.032491
H	-0.021931	-5.070063	1.651571
H	0.807970	5.703346	2.422331
H	2.206824	-5.738262	0.812773

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	1.782393
S1	P3	2.094650
S2	C7	1.781470
S2	P3	2.096297
P3	O5	1.480601
P3	O4	1.593519
O4	C8	1.439020
C6	C9	1.390238
C6	C11	1.390890
C7	C10	1.389687
C7	C12	1.389971
C8	H20	1.091192
C8	C13	1.506314
C8	H21	1.092871
C9	H22	1.082561
C9	C14	1.387552
C10	C15	1.387240
C10	H23	1.081935
C11	C16	1.387048
C11	H24	1.081604
C12	H25	1.082343
C12	C17	1.387434
C13	H28	1.090330
C13	H27	1.090190
C13	H26	1.090396
C14	H29	1.082021
C14	C18	1.388173
C15	C19	1.388470
C15	H30	1.082087
C16	H31	1.082234
C16	C18	1.388317
C17	H32	1.082029
C17	C19	1.388355
C18	H33	1.082368
C19	H34	1.082490

Solvation input


CPCM Dielectric	-0.02951474Eh
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	-1830.90489798	Eh
Nuclear Repulsion	1859.93555774	Eh
Electronic Energy	-3690.84045572	Eh
One Electron Energy	-6215.17839626	Eh
Two Electron Energy	2524.33794054	Eh
Potential Energy	-3656.63075990	Eh
Kinetic Energy	1825.72586191	Eh
Virial Ratio	2.00283670
Dispersion correction	-0.016852325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.55013	2.86296	-1.68717
y	-2.03745	1.97740	-0.06006
z	14.91177	-13.72222	1.18955
μ [Debye]			5.24941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90489798	Eh
Final Single Point Energy	-1830.92175031
CPCM Dielectric	-0.02951474	Eh
Nuclear Repulsion	1859.93555774	Eh
Dispersion correction	-0.016852325	Eh

Report data

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