piperophos_CONF339_water

Title:	piperophos_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366694
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_CONF339_water
S	-0.039854	1.723176	0.307683
S	2.176098	0.689420	-2.088748
P	1.428225	0.389777	-0.339599
O	-1.490377	-0.381291	-2.285672
O	2.444885	0.448217	0.895951
O	0.701326	-1.012675	-0.090603
N	-2.660054	-0.217002	-0.358223
C	-3.215431	0.569612	0.748742
C	-2.986599	-0.155434	2.074216
C	-3.480477	-1.594744	2.047441
C	-2.856781	-2.333694	0.872744
C	-3.117037	-1.601625	-0.434118
C	-4.680909	0.904330	0.496121
C	-1.816505	0.257929	-1.285604
C	-1.206652	1.636819	-1.094094
C	3.637395	1.263054	0.901693
C	1.007392	-2.196834	-0.855883
C	3.348691	2.713288	1.214986
C	2.340995	-2.808401	-0.484938
C	2.700303	2.933509	2.572319
C	2.558122	-4.101476	-1.256622
H	-2.679900	1.513493	0.804740
H	-1.915380	-0.144995	2.294925
H	-3.477177	0.411621	2.868066
H	-3.231363	-2.090610	2.987415
H	-4.570899	-1.621957	1.962512
H	-3.258613	-3.345425	0.789288
H	-1.777271	-2.430024	1.024048
H	-4.185948	-1.620344	-0.666218
H	-2.609063	-2.097506	-1.255756
H	-4.795453	1.452800	-0.439599
H	-5.055254	1.537798	1.300639
H	-5.318493	0.021716	0.448690
H	-1.948253	2.413940	-0.904716
H	-0.678416	1.908555	-2.006117
H	4.147317	1.162166	-0.058163
H	4.270674	0.818920	1.669627
H	0.189891	-2.883674	-0.636554
H	0.973693	-1.958747	-1.921073
H	2.738506	3.152321	0.420856
H	4.309412	3.233026	1.177130
H	2.373686	-3.001698	0.589558
H	3.148214	-2.107137	-0.711755
H	3.329484	2.546506	3.375640
H	2.543666	3.995742	2.758622
H	1.728415	2.445254	2.651179
H	2.536117	-3.930052	-2.333985
H	1.789513	-4.839444	-1.022538
H	3.524057	-4.542821	-1.014031

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	2.086189
S1	C15	1.825884
S2	P3	1.925778
P3	O5	1.601124
P3	O6	1.599141
O4	C14	1.230893
O5	C16	1.444324
O6	C17	1.442762
N7	C12	1.460060
N7	C14	1.340586
N7	C8	1.467166
C8	H22	1.086665
C8	C13	1.524296
C8	C9	1.528050
C9	H23	1.093769
C9	C10	1.521922
C9	H24	1.091978
C10	C11	1.521498
C10	H25	1.091555
C10	H26	1.094063
C11	H28	1.094310
C11	H27	1.091803
C11	C12	1.520377
C12	H29	1.093980
C12	H30	1.085829
C13	H33	1.089849
C13	H32	1.090259
C13	H31	1.090647
C14	C15	1.519847
C15	H35	1.088421
C15	H34	1.090758
C16	C18	1.511516
C16	H36	1.091569
C16	H37	1.089963
C17	H39	1.091994
C17	H38	1.090029
C17	C19	1.513311
C18	C20	1.520282
C18	H40	1.093489
C18	H41	1.092953
C19	H43	1.093078
C19	H42	1.092234
C19	C21	1.521408
C20	H44	1.091313
C20	H45	1.089763
C20	H46	1.090494
C21	H47	1.091138
C21	H49	1.089342
C21	H48	1.090941

Solvation input


CPCM Dielectric	-0.03656325Eh
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	-1968.77473180	Eh
Nuclear Repulsion	2487.39883610	Eh
Electronic Energy	-4456.17356790	Eh
One Electron Energy	-7655.41960654	Eh
Two Electron Energy	3199.24603864	Eh
Potential Energy	-3931.55904453	Eh
Kinetic Energy	1962.78431273	Eh
Virial Ratio	2.00305200
Dispersion correction	-0.028363703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78891	7.71665	-1.07226
y	-10.31479	10.46726	0.15247
z	14.74183	-12.24473	2.49710
μ [Debye]			6.91840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7747318	Eh
Final Single Point Energy	-1968.80309551
CPCM Dielectric	-0.03656325	Eh
Nuclear Repulsion	2487.3988361	Eh
Dispersion correction	-0.028363703	Eh

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