piperophos_CONF1681_octanol

Title:	piperophos_CONF1681_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366841
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_CONF1681_octanol
S	-0.317007	1.538098	0.751554
S	1.815059	1.833680	-1.888406
P	1.413129	0.921785	-0.240480
O	-1.425686	-0.312121	-2.061944
O	2.467103	1.073378	0.953405
O	1.227701	-0.659731	-0.305530
N	-2.808894	-0.499829	-0.283068
C	-3.484966	0.062634	0.889134
C	-3.376860	-0.907546	2.066746
C	-3.833693	-2.317122	1.719232
C	-3.084643	-2.816421	0.492645
C	-3.233740	-1.842189	-0.664297
C	-4.920426	0.455154	0.560061
C	-1.927896	0.165723	-1.049969
C	-1.506164	1.563497	-0.631935
C	3.116210	2.327753	1.248419
C	2.011322	-1.507998	-1.171712
C	4.522218	2.364794	0.695698
C	1.273315	-2.810767	-1.365586
C	5.418548	1.248661	1.205497
C	1.014919	-3.580748	-0.080633
H	-2.963326	0.968575	1.187365
H	-2.332798	-0.938421	2.392732
H	-3.954380	-0.504889	2.901926
H	-3.665224	-2.980983	2.569672
H	-4.910529	-2.332469	1.524561
H	-3.457207	-3.793834	0.178164
H	-2.022658	-2.941259	0.726296
H	-4.278705	-1.809462	-0.988997
H	-2.649754	-2.168077	-1.519679
H	-5.376526	0.948573	1.419245
H	-5.547258	-0.398300	0.300844
H	-4.946478	1.155354	-0.276520
H	-2.331051	2.199509	-0.311966
H	-1.035701	2.051523	-1.485032
H	3.122488	2.402935	2.336746
H	2.528311	3.165147	0.864131
H	2.167979	-1.009324	-2.130613
H	2.987550	-1.670551	-0.708019
H	4.939473	3.334449	0.981116
H	4.486376	2.356079	-0.395955
H	1.884351	-3.413472	-2.042794
H	0.334350	-2.620172	-1.890586
H	5.462075	1.236382	2.296471
H	5.077503	0.266827	0.875344
H	6.437543	1.376043	0.838909
H	0.371613	-3.027883	0.604945
H	1.945484	-3.804741	0.444683
H	0.520398	-4.529524	-0.292388

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	2.087425
S1	C15	1.824495
S2	P3	1.925814
P3	O5	1.599751
P3	O6	1.593677
O4	C14	1.226639
O5	C16	1.442855
O6	C17	1.443569
N7	C14	1.344342
N7	C8	1.465434
N7	C12	1.458684
C8	C13	1.524108
C8	H22	1.087097
C8	C9	1.529610
C9	H23	1.094205
C9	H24	1.092331
C9	C10	1.521962
C10	H26	1.094399
C10	H25	1.091944
C10	C11	1.521477
C11	H28	1.094527
C11	C12	1.519827
C11	H27	1.092263
C12	H29	1.094739
C12	H30	1.085781
C13	H33	1.091250
C13	H31	1.090728
C13	H32	1.090181
C14	C15	1.518678
C15	H35	1.089623
C15	H34	1.089647
C16	H36	1.090939
C16	H37	1.092946
C16	C18	1.511202
C17	H38	1.092112
C17	H39	1.092912
C17	C19	1.509784
C18	H41	1.092276
C18	H40	1.093525
C18	C20	1.519558
C19	H43	1.092523
C19	H42	1.093265
C19	C21	1.520113
C20	H44	1.091911
C20	H46	1.090396
C20	H45	1.090555
C21	H48	1.091825
C21	H47	1.090651
C21	H49	1.090673

Solvation input


CPCM Dielectric	-0.03007495Eh
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	-1968.78816929	Eh
Nuclear Repulsion	2446.43779695	Eh
Electronic Energy	-4415.22596624	Eh
One Electron Energy	-7573.52441591	Eh
Two Electron Energy	3158.29844967	Eh
Potential Energy	-3931.56919741	Eh
Kinetic Energy	1962.78102812	Eh
Virial Ratio	2.00306053
Dispersion correction	-0.027211876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.99089	5.82664	-1.16426
y	-18.06775	17.76184	-0.30592
z	10.91574	-8.76602	2.14972
μ [Debye]			6.26251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78816929	Eh
Final Single Point Energy	-1968.81538117
CPCM Dielectric	-0.03007495	Eh
Nuclear Repulsion	2446.43779695	Eh
Dispersion correction	-0.027211876	Eh

Report data

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