piperophos_CONF1750_water

Title:	piperophos_CONF1750_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366711
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_CONF1750_water
S	0.166137	0.247728	1.339221
S	0.838618	-1.227156	-1.693532
P	1.523321	-0.578537	-0.008825
O	-2.902755	-0.686400	2.840466
O	2.555553	0.635647	-0.057743
O	2.216641	-1.691897	0.908238
N	-3.093907	0.114242	0.730400
C	-2.594106	0.251833	-0.642580
C	-2.728545	1.705172	-1.097628
C	-4.136044	2.255671	-0.915388
C	-4.573585	2.075512	0.530922
C	-4.443328	0.623895	0.961602
C	-3.265419	-0.737638	-1.585880
C	-2.443466	-0.531820	1.710247
C	-1.066532	-1.104215	1.409507
C	3.072356	1.261088	-1.253123
C	3.007832	-2.762703	0.349609
C	2.481592	2.638916	-1.444477
C	4.322407	-2.289133	-0.230252
C	0.983765	2.648481	-1.710278
C	5.214233	-1.559708	0.761950
H	-1.531171	0.027226	-0.649626
H	-2.026689	2.315026	-0.520739
H	-2.412441	1.770206	-2.141068
H	-4.163497	3.310494	-1.194977
H	-4.836419	1.740122	-1.579176
H	-5.611996	2.383798	0.667823
H	-3.965109	2.705536	1.186194
H	-5.155117	0.007650	0.403604
H	-4.688573	0.513122	2.013582
H	-3.115176	-1.761617	-1.240724
H	-2.819711	-0.653440	-2.577453
H	-4.337630	-0.570774	-1.690019
H	-1.049246	-1.662158	0.471218
H	-0.798759	-1.782889	2.215236
H	2.873617	0.627385	-2.119414
H	4.151708	1.314951	-1.112831
H	3.175858	-3.442024	1.184835
H	2.416373	-3.289366	-0.402211
H	3.010716	3.081195	-2.292593
H	2.717681	3.263601	-0.579407
H	4.143824	-1.669947	-1.114373
H	4.833238	-3.184184	-0.594567
H	0.414607	2.294558	-0.849760
H	0.639686	3.660066	-1.926510
H	0.723856	2.019395	-2.562372
H	6.174029	-1.314402	0.307223
H	5.414130	-2.175685	1.640414
H	4.771840	-0.625329	1.106900

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	2.083720
S1	C15	1.830891
S2	P3	1.930741
P3	O5	1.594409
P3	O6	1.600396
O4	C14	1.229730
O5	C16	1.444713
O6	C17	1.443840
N7	C8	1.467585
N7	C14	1.341853
N7	C12	1.460869
C8	C9	1.528835
C8	H22	1.086429
C8	C13	1.523000
C9	H23	1.094223
C9	C10	1.522273
C9	H24	1.092208
C10	H25	1.091593
C10	H26	1.094043
C10	C11	1.521746
C11	H28	1.093871
C11	C12	1.519751
C11	H27	1.091824
C12	H30	1.085853
C12	H29	1.094424
C13	H31	1.090981
C13	H33	1.090103
C13	H32	1.090395
C14	C15	1.521193
C15	H34	1.091781
C15	H35	1.086968
C16	C18	1.511300
C16	H37	1.089763
C16	H36	1.091575
C17	H38	1.089639
C17	C19	1.512817
C17	H39	1.091985
C18	H41	1.092847
C18	C20	1.521258
C18	H40	1.093107
C19	H43	1.093065
C19	H42	1.094054
C19	C21	1.520487
C20	H45	1.090161
C20	H46	1.090581
C20	H44	1.090731
C21	H49	1.089847
C21	H48	1.091369
C21	H47	1.090028

Solvation input


CPCM Dielectric	-0.03170685Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77333830	Eh
Nuclear Repulsion	2452.84842380	Eh
Electronic Energy	-4421.62176210	Eh
One Electron Energy	-7584.95880028	Eh
Two Electron Energy	3163.33703818	Eh
Potential Energy	-3931.55653534	Eh
Kinetic Energy	1962.78319705	Eh
Virial Ratio	2.00305186
Dispersion correction	-0.028833430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70588	2.95515	1.24927
y	9.79613	-9.32651	0.46962
z	-13.41943	11.04527	-2.37416
μ [Debye]			6.92277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7733383	Eh
Final Single Point Energy	-1968.80217173
CPCM Dielectric	-0.03170685	Eh
Nuclear Repulsion	2452.8484238	Eh
Dispersion correction	-0.028833430	Eh

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