piperophos_CONF1734_water

Title:	piperophos_CONF1734_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366715
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_CONF1734_water
S	0.092052	1.261439	0.332042
S	2.170161	1.496639	-2.349208
P	1.766975	0.560759	-0.720515
O	-1.417960	-0.871065	-2.013317
O	2.852058	0.581925	0.450770
O	1.558548	-0.998705	-0.975746
N	-2.727024	-0.489929	-0.205197
C	-3.266136	0.402275	0.828074
C	-3.268156	-0.303338	2.184970
C	-3.947869	-1.663915	2.144997
C	-3.311299	-2.520126	1.060719
C	-3.349880	-1.809027	-0.281719
C	-4.634505	0.938533	0.426877
C	-1.800885	-0.130348	-1.107579
C	-1.168424	1.241757	-0.986993
C	3.738473	1.687702	0.713198
C	1.273211	-1.946609	0.073971
C	3.039454	2.865968	1.356399
C	0.906113	-3.268554	-0.560686
C	4.049208	3.924320	1.773021
C	0.616993	-4.309329	0.509371
H	-2.602281	1.256963	0.930647
H	-2.231855	-0.428934	2.512682
H	-3.749063	0.354617	2.911632
H	-3.864343	-2.150002	3.118710
H	-5.017370	-1.551368	1.944526
H	-3.828150	-3.476465	0.960725
H	-2.272820	-2.745692	1.323746
H	-4.387510	-1.695729	-0.610248
H	-2.842202	-2.398041	-1.039296
H	-4.986531	1.648796	1.175325
H	-5.385821	0.153917	0.336797
H	-4.576816	1.462057	-0.528396
H	-1.873628	2.039357	-0.759540
H	-0.692738	1.496380	-1.934085
H	4.230861	1.983919	-0.216013
H	4.496607	1.278970	1.380822
H	2.156307	-2.057701	0.706775
H	0.453528	-1.576065	0.695670
H	2.475790	2.526013	2.228539
H	2.320545	3.301030	0.658162
H	1.726211	-3.608254	-1.197367
H	0.031005	-3.140087	-1.200460
H	4.627482	4.283992	0.920758
H	3.546248	4.783517	2.215493
H	4.751512	3.536399	2.512248
H	0.372660	-5.270718	0.058895
H	-0.227721	-4.013983	1.134392
H	1.477587	-4.460592	1.162554

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	2.098618
S1	C15	1.824566
S2	P3	1.921216
P3	O6	1.593899
P3	O5	1.596797
O4	C14	1.231119
O5	C16	1.441299
O6	C17	1.442860
N7	C12	1.460762
N7	C14	1.342135
N7	C8	1.467760
C8	C9	1.529399
C8	H22	1.087068
C8	C13	1.523471
C9	H24	1.091886
C9	H23	1.094116
C9	C10	1.521439
C10	C11	1.521176
C10	H25	1.091501
C10	H26	1.093932
C11	H28	1.094761
C11	C12	1.519635
C11	H27	1.091658
C12	H30	1.085632
C12	H29	1.094278
C13	H32	1.090052
C13	H31	1.090216
C13	H33	1.090849
C14	C15	1.515658
C15	H35	1.089997
C15	H34	1.088675
C16	C18	1.513488
C16	H36	1.092531
C16	H37	1.089748
C17	H39	1.093477
C17	H38	1.092081
C17	C19	1.511651
C18	C20	1.520949
C18	H40	1.092664
C18	H41	1.092540
C19	H43	1.091617
C19	H42	1.092392
C19	C21	1.520469
C20	H46	1.090949
C20	H45	1.089481
C20	H44	1.090925
C21	H48	1.091523
C21	H49	1.090940
C21	H47	1.089448

Solvation input


CPCM Dielectric	-0.04254328Eh
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	-1968.77626810	Eh
Nuclear Repulsion	2437.32396301	Eh
Electronic Energy	-4406.10023111	Eh
One Electron Energy	-7554.59440844	Eh
Two Electron Energy	3148.49417733	Eh
Potential Energy	-3931.55762689	Eh
Kinetic Energy	1962.78135879	Eh
Virial Ratio	2.00305429
Dispersion correction	-0.027251124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.59715	13.83245	-1.76470
y	-9.33974	9.57273	0.23299
z	21.54715	-17.85992	3.68723
μ [Debye]			10.40713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7762681	Eh
Final Single Point Energy	-1968.80351923
CPCM Dielectric	-0.04254328	Eh
Nuclear Repulsion	2437.32396301	Eh
Dispersion correction	-0.027251124	Eh

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