piperophos_CONF1848_water

Title:	piperophos_CONF1848_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366700
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_CONF1848_water
S	-0.703065	-2.045281	-0.115662
S	1.711080	-1.715118	-2.274745
P	0.989582	-0.968777	-0.653345
O	-0.506838	0.755259	2.261924
O	0.450603	0.532644	-0.709369
O	1.936858	-0.925618	0.630122
N	-2.433924	0.592044	1.090166
C	-3.489819	-0.188519	0.437127
C	-3.690385	0.312049	-0.993940
C	-3.933229	1.813784	-1.058759
C	-2.807593	2.550956	-0.348528
C	-2.631195	2.038950	1.072870
C	-4.773611	-0.179803	1.258886
C	-1.333414	0.074488	1.654432
C	-1.084953	-1.421093	1.560972
C	1.264601	1.694051	-0.433465
C	2.978308	-1.893098	0.872314
C	2.394824	1.892600	-1.420960
C	4.333401	-1.316597	0.530954
C	3.170542	3.156081	-1.079269
C	4.669608	-0.039438	1.286354
H	-3.166282	-1.223581	0.371313
H	-2.796322	0.065302	-1.574409
H	-4.520623	-0.238111	-1.441690
H	-4.003190	2.134523	-2.099870
H	-4.890383	2.065095	-0.592307
H	-3.004963	3.624064	-0.310320
H	-1.870906	2.417442	-0.898148
H	-3.512225	2.288318	1.671164
H	-1.782689	2.518941	1.550417
H	-5.516765	-0.815588	0.776938
H	-5.209419	0.813545	1.363665
H	-4.595528	-0.577680	2.258548
H	-1.947305	-2.005032	1.887864
H	-0.260470	-1.669230	2.225313
H	1.648180	1.638378	0.586731
H	0.565613	2.529361	-0.477705
H	2.910033	-2.139136	1.932248
H	2.789005	-2.805515	0.303005
H	1.993729	1.956085	-2.434691
H	3.073472	1.036227	-1.400617
H	4.396831	-1.150372	-0.547312
H	5.068193	-2.090563	0.767489
H	3.978741	3.319682	-1.791354
H	2.529432	4.038721	-1.098133
H	3.616595	3.090507	-0.085306
H	4.584512	-0.180293	2.365380
H	4.017288	0.789133	1.006784
H	5.692704	0.272473	1.075823

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	C15	1.829358
S1	P3	2.076781
S2	P3	1.925233
P3	O5	1.596215
P3	O6	1.595770
O4	C14	1.231147
O5	C16	1.444847
O6	C17	1.441975
N7	C12	1.460394
N7	C14	1.340665
N7	C8	1.466510
C8	H22	1.086444
C8	C9	1.529297
C8	C13	1.524298
C9	H24	1.091994
C9	H23	1.094156
C9	C10	1.522624
C10	C11	1.521482
C10	H25	1.091641
C10	H26	1.094019
C11	H27	1.091776
C11	H28	1.094208
C11	C12	1.521065
C12	H30	1.085544
C12	H29	1.093780
C13	H31	1.090309
C13	H33	1.090570
C13	H32	1.089792
C14	C15	1.518957
C15	H35	1.087517
C15	H34	1.091556
C16	H36	1.091344
C16	H37	1.090084
C16	C18	1.513926
C17	H38	1.090255
C17	H39	1.091995
C17	C19	1.511674
C18	C20	1.521471
C18	H40	1.092043
C18	H41	1.092864
C19	H43	1.093111
C19	H42	1.092846
C19	C21	1.521446
C20	H46	1.091433
C20	H45	1.091069
C20	H44	1.089503
C21	H47	1.091503
C21	H49	1.090109
C21	H48	1.090968

Solvation input


CPCM Dielectric	-0.03658097Eh
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	-1968.77455913	Eh
Nuclear Repulsion	2497.04640919	Eh
Electronic Energy	-4465.82096832	Eh
One Electron Energy	-7674.30989743	Eh
Two Electron Energy	3208.48892911	Eh
Potential Energy	-3931.54800531	Eh
Kinetic Energy	1962.77344618	Eh
Virial Ratio	2.00305747
Dispersion correction	-0.030110842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06271	-0.22170	-1.28441
y	20.51471	-20.06840	0.44631
z	5.83089	-4.86786	0.96302
μ [Debye]			4.23522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77455913	Eh
Final Single Point Energy	-1968.80466997
CPCM Dielectric	-0.03658097	Eh
Nuclear Repulsion	2497.04640919	Eh
Dispersion correction	-0.030110842	Eh

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