piperophos_CONF1870_octanol

Title:	piperophos_CONF1870_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366817
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_CONF1870_octanol
S	0.133401	-1.355532	-0.067722
S	2.365705	-0.599669	-2.531311
P	1.874869	-0.363267	-0.689832
O	-1.270695	1.550585	-1.622487
O	1.697806	1.175285	-0.320401
O	2.887305	-0.889707	0.430457
N	-2.548423	0.653851	0.015148
C	-3.047265	-0.479001	0.799299
C	-4.569781	-0.560376	0.659083
C	-5.259915	0.754142	1.000827
C	-4.657451	1.895163	0.191904
C	-3.145134	1.940909	0.352680
C	-2.590082	-0.405496	2.252475
C	-1.648168	0.574762	-0.982081
C	-1.057548	-0.780953	-1.323661
C	1.396316	1.653409	1.005937
C	3.763818	-2.020387	0.256984
C	1.018169	3.113273	0.916404
C	3.064680	-3.343621	0.474703
C	2.122106	4.005017	0.370044
C	2.445468	-3.499939	1.854614
H	-2.640520	-1.397311	0.382429
H	-4.808029	-0.837843	-0.372305
H	-4.938767	-1.369111	1.294294
H	-6.331072	0.671816	0.804776
H	-5.159790	0.968024	2.069167
H	-5.075228	2.854671	0.504738
H	-4.902276	1.772319	-0.867532
H	-2.885063	2.198011	1.384081
H	-2.714016	2.709677	-0.281645
H	-2.880688	-1.319825	2.771496
H	-3.026453	0.430850	2.798449
H	-1.504881	-0.319820	2.316531
H	-0.545880	-0.704222	-2.283095
H	-1.803473	-1.569029	-1.425334
H	2.274786	1.518473	1.641461
H	0.574932	1.070280	1.431527
H	4.218432	-1.976654	-0.735035
H	4.553143	-1.874189	0.994898
H	0.756038	3.426678	1.930297
H	0.110730	3.220278	0.317232
H	3.822327	-4.117317	0.323261
H	2.314542	-3.503291	-0.304497
H	2.375086	3.757824	-0.661512
H	1.815078	5.051303	0.385320
H	3.033094	3.920878	0.966297
H	1.668119	-2.759985	2.048490
H	3.197367	-3.400313	2.639888
H	1.986028	-4.482954	1.962975

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	2.098648
S1	C15	1.823700
S2	P3	1.920378
P3	O5	1.592160
P3	O6	1.599129
O4	C14	1.226718
O5	C16	1.441760
O6	C17	1.441112
N7	C14	1.345801
N7	C12	1.458256
N7	C8	1.465295
C8	C13	1.525169
C8	C9	1.531123
C8	H22	1.087435
C9	H23	1.094309
C9	H24	1.092564
C9	C10	1.523493
C10	H26	1.094130
C10	H25	1.092058
C10	C11	1.522908
C11	C12	1.521527
C11	H28	1.094274
C11	H27	1.092272
C12	H29	1.094315
C12	H30	1.085926
C13	H31	1.090794
C13	H33	1.090461
C13	H32	1.089946
C14	C15	1.517719
C15	H35	1.089865
C15	H34	1.090048
C16	C18	1.510700
C16	H36	1.092615
C16	H37	1.093544
C17	C19	1.512331
C17	H38	1.092103
C17	H39	1.090378
C18	H41	1.092659
C18	H40	1.093121
C18	C20	1.520656
C19	C21	1.520531
C19	H43	1.093323
C19	H42	1.093421
C20	H44	1.090510
C20	H45	1.090511
C20	H46	1.092015
C21	H48	1.091757
C21	H47	1.090592
C21	H49	1.090480

Solvation input


CPCM Dielectric	-0.03357201Eh
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	-1968.78770993	Eh
Nuclear Repulsion	2450.93316669	Eh
Electronic Energy	-4419.72087663	Eh
One Electron Energy	-7581.74148519	Eh
Two Electron Energy	3162.02060856	Eh
Potential Energy	-3931.55505698	Eh
Kinetic Energy	1962.76734705	Eh
Virial Ratio	2.00306728
Dispersion correction	-0.027700886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.68868	14.92985	-1.75883
y	3.90922	-5.24020	-1.33098
z	22.23544	-19.07342	3.16202
μ [Debye]			9.79939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78770993	Eh
Final Single Point Energy	-1968.81541082
CPCM Dielectric	-0.03357201	Eh
Nuclear Repulsion	2450.93316669	Eh
Dispersion correction	-0.027700886	Eh

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