piperophos_CONF871_octanol

Title:	piperophos_CONF871_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366803
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF871_octanol
S	-0.388373	1.534102	0.985091
S	1.842216	1.805496	-1.592474
P	1.206720	0.752471	-0.110296
O	-1.708930	0.447076	-2.209580
O	2.231096	0.495266	1.092491
O	0.725771	-0.736843	-0.427924
N	-2.860122	-0.221065	-0.383376
C	-3.423650	0.009929	0.949701
C	-3.026437	-1.135453	1.882280
C	-3.366286	-2.505112	1.308360
C	-2.771541	-2.651393	-0.085105
C	-3.205389	-1.504443	-0.985690
C	-4.931431	0.227393	0.878450
C	-2.073198	0.637917	-1.053965
C	-1.581687	1.891826	-0.348579
C	3.103793	1.516824	1.614993
C	1.101190	-1.447512	-1.628486
C	4.475583	0.930606	1.856611
C	2.524164	-1.955658	-1.592275
C	5.171826	0.449053	0.593659
C	2.835390	-2.877413	-0.424716
H	-2.994259	0.921649	1.357465
H	-1.948570	-1.075830	2.059347
H	-3.513595	-0.986579	2.848669
H	-2.988132	-3.287449	1.969793
H	-4.451131	-2.640533	1.260775
H	-3.077190	-3.594952	-0.542682
H	-1.678683	-2.665645	-0.024178
H	-4.284892	-1.549393	-1.157224
H	-2.728946	-1.577220	-1.958885
H	-5.475593	-0.652856	0.536241
H	-5.172819	1.052728	0.207048
H	-5.313226	0.482718	1.867758
H	-2.381251	2.470238	0.116167
H	-1.101986	2.534268	-1.085488
H	2.666557	1.884311	2.545153
H	3.165076	2.354277	0.914908
H	0.391681	-2.273406	-1.686008
H	0.940969	-0.804932	-2.495721
H	4.407101	0.120350	2.587460
H	5.069097	1.717536	2.329809
H	3.218708	-1.111400	-1.608678
H	2.680514	-2.487786	-2.535090
H	6.180779	0.101453	0.817930
H	4.642282	-0.381149	0.124788
H	5.256241	1.248001	-0.145078
H	2.171731	-3.744435	-0.413372
H	2.737148	-2.373046	0.536857
H	3.858210	-3.249770	-0.491202

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	P3	2.086898
S1	C15	1.825004
S2	P3	1.926024
P3	O5	1.600686
P3	O6	1.596952
O4	C14	1.226604
O5	C16	1.441593
O6	C17	1.444763
N7	C14	1.344169
N7	C8	1.465611
N7	C12	1.459127
C8	C13	1.525048
C8	H22	1.087144
C8	C9	1.529504
C9	H23	1.093940
C9	H24	1.092426
C9	C10	1.523433
C10	H26	1.094300
C10	H25	1.092037
C10	C11	1.522125
C11	H28	1.094648
C11	H27	1.092292
C11	C12	1.521437
C12	H29	1.093970
C12	H30	1.086003
C13	H31	1.089981
C13	H32	1.090975
C13	H33	1.090728
C14	C15	1.520342
C15	H34	1.090803
C15	H35	1.088981
C16	H36	1.091522
C16	C18	1.511237
C16	H37	1.093253
C17	C19	1.511416
C17	H39	1.091181
C17	H38	1.090327
C18	H40	1.093318
C18	H41	1.093359
C18	C20	1.520426
C19	H42	1.093358
C19	H43	1.093849
C19	C21	1.519766
C20	H44	1.090463
C20	H46	1.091410
C20	H45	1.090638
C21	H49	1.090519
C21	H48	1.090257
C21	H47	1.091924

Solvation input


CPCM Dielectric	-0.02895315Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78770752	Eh
Nuclear Repulsion	2485.88946872	Eh
Electronic Energy	-4454.67717624	Eh
One Electron Energy	-7652.19043914	Eh
Two Electron Energy	3197.51326290	Eh
Potential Energy	-3931.54879519	Eh
Kinetic Energy	1962.76108767	Eh
Virial Ratio	2.00307048
Dispersion correction	-0.029235093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00954	0.00621	-1.00333
y	-19.82857	18.94046	-0.88811
z	8.20894	-6.02849	2.18045
μ [Debye]			6.50510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78770752	Eh
Final Single Point Energy	-1968.81694261
CPCM Dielectric	-0.02895315	Eh
Nuclear Repulsion	2485.88946872	Eh
Dispersion correction	-0.029235093	Eh

Report data

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