piperophos_CONF1204_octanol

Title:	piperophos_CONF1204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366870
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_CONF1204_octanol
S	-0.322480	1.618550	0.532626
S	1.893288	1.081841	-2.006108
P	1.234775	0.495187	-0.296106
O	-1.697272	-0.184319	-2.279520
O	2.252968	0.542624	0.935432
O	0.720055	-1.008414	-0.182415
N	-2.903931	-0.271717	-0.370552
C	-3.467876	0.341390	0.834132
C	-3.162606	-0.532264	2.051891
C	-3.578269	-1.984313	1.853478
C	-2.975427	-2.531997	0.567404
C	-3.325670	-1.645667	-0.618264
C	-4.956903	0.622688	0.661272
C	-2.059064	0.329453	-1.226048
C	-1.490718	1.691945	-0.864762
C	3.106391	1.670465	1.200740
C	0.900039	-2.034387	-1.180105
C	4.480570	1.165818	1.578916
C	2.031903	-2.974129	-0.827990
C	5.415395	2.317169	1.916387
C	3.421758	-2.359884	-0.889267
H	-2.983244	1.300967	0.997112
H	-2.086879	-0.488536	2.245287
H	-3.658372	-0.101972	2.925094
H	-3.256626	-2.580347	2.710112
H	-4.668622	-2.067329	1.812800
H	-3.332402	-3.545173	0.370034
H	-1.886101	-2.589416	0.661196
H	-4.404239	-1.669828	-0.799860
H	-2.847272	-2.005126	-1.524322
H	-5.555298	-0.282070	0.552765
H	-5.134311	1.247568	-0.215409
H	-5.333356	1.159239	1.532998
H	-2.251393	2.420142	-0.580518
H	-0.970737	2.088221	-1.735846
H	2.660504	2.244903	2.015956
H	3.163887	2.319889	0.322948
H	-0.046167	-2.574024	-1.211738
H	1.059790	-1.578235	-2.159369
H	4.890584	0.584794	0.748925
H	4.397919	0.491125	2.434827
H	1.967765	-3.800405	-1.541636
H	1.852560	-3.411642	0.157766
H	5.538244	2.996204	1.070964
H	5.045948	2.901370	2.761056
H	6.404336	1.944960	2.183723
H	4.182977	-3.125188	-0.733042
H	3.573310	-1.600484	-0.122303
H	3.613467	-1.898570	-1.859257

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	2.091359
S1	C15	1.822871
S2	P3	1.924035
P3	O5	1.598641
P3	O6	1.593323
O4	C14	1.226645
O5	C16	1.439008
O6	C17	1.442359
N7	C14	1.344276
N7	C8	1.464649
N7	C12	1.458411
C8	H22	1.087299
C8	C13	1.525192
C8	C9	1.529509
C9	H23	1.093848
C9	C10	1.523348
C9	H24	1.092437
C10	H25	1.092031
C10	H26	1.094265
C10	C11	1.522289
C11	H28	1.094863
C11	C12	1.521203
C11	H27	1.092205
C12	H30	1.085825
C12	H29	1.094016
C13	H32	1.091109
C13	H33	1.090647
C13	H31	1.090155
C14	C15	1.519845
C15	H35	1.089129
C15	H34	1.090730
C16	H36	1.092415
C16	C18	1.511970
C16	H37	1.093424
C17	C19	1.512685
C17	H39	1.092041
C17	H38	1.089731
C18	C20	1.520984
C18	H40	1.092971
C18	H41	1.092989
C19	H43	1.093296
C19	H42	1.093680
C19	C21	1.520772
C20	H45	1.091443
C20	H46	1.089960
C20	H44	1.091293
C21	H49	1.091074
C21	H48	1.089904
C21	H47	1.090665

Solvation input


CPCM Dielectric	-0.02888824Eh
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	-1968.78699693	Eh
Nuclear Repulsion	2460.63798855	Eh
Electronic Energy	-4429.42498548	Eh
One Electron Energy	-7601.60902773	Eh
Two Electron Energy	3172.18404225	Eh
Potential Energy	-3931.55915401	Eh
Kinetic Energy	1962.77215708	Eh
Virial Ratio	2.00306446
Dispersion correction	-0.028025736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22640	0.02796	-1.19844
y	-11.77998	11.56325	-0.21673
z	13.36992	-11.06569	2.30424
μ [Debye]			6.62466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78699693	Eh
Final Single Point Energy	-1968.81502266
CPCM Dielectric	-0.02888824	Eh
Nuclear Repulsion	2460.63798855	Eh
Dispersion correction	-0.028025736	Eh

Report data

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