piperophos_CONF1607_water

Title:	piperophos_CONF1607_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366741
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_CONF1607_water
S	-0.135183	-1.702932	-0.364738
S	2.563364	-0.822453	-2.031273
P	1.479674	-0.398312	-0.499344
O	-0.519853	0.714750	2.305842
O	0.770480	1.032613	-0.486009
O	2.214478	-0.405396	0.924876
N	-2.376196	0.409222	1.049557
C	-3.258530	-0.416592	0.217563
C	-3.424327	0.230219	-1.158495
C	-3.864001	1.685717	-1.073915
C	-2.915918	2.467036	-0.175256
C	-2.788902	1.802769	1.186856
C	-4.586529	-0.681372	0.915956
C	-1.223308	-0.003789	1.595882
C	-0.751876	-1.422111	1.335185
C	1.550406	2.245851	-0.354299
C	3.377822	-1.212696	1.193448
C	1.109242	3.247269	-1.394861
C	3.057052	-2.684697	1.337597
C	1.391206	2.815527	-2.824802
C	4.314905	-3.469512	1.679409
H	-2.786974	-1.382739	0.061125
H	-2.467149	0.170886	-1.684844
H	-4.138804	-0.359888	-1.736275
H	-3.890798	2.122585	-2.073960
H	-4.882271	1.753315	-0.679791
H	-3.266175	3.491497	-0.034570
H	-1.927219	2.528882	-0.639460
H	-3.746857	1.841887	1.712131
H	-2.068502	2.326964	1.806985
H	-5.187460	-1.357210	0.307084
H	-5.173031	0.222497	1.078359
H	-4.427205	-1.159730	1.882766
H	-1.537101	-2.166181	1.474274
H	0.039675	-1.659642	2.042018
H	2.617398	2.034234	-0.465077
H	1.384521	2.623177	0.655189
H	4.116465	-1.051948	0.404683
H	3.785119	-0.812646	2.121654
H	1.643350	4.175315	-1.175683
H	0.046946	3.469595	-1.265114
H	2.631540	-3.067231	0.406592
H	2.303118	-2.822998	2.116411
H	0.831940	1.921066	-3.099714
H	1.113432	3.602710	-3.525838
H	2.450632	2.600612	-2.971301
H	5.068227	-3.373084	0.895998
H	4.092063	-4.529897	1.792162
H	4.760989	-3.124648	2.613470

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	1.830002
S1	P3	2.080364
S2	P3	1.923821
P3	O5	1.597085
P3	O6	1.602620
O4	C14	1.230931
O5	C16	1.448302
O6	C17	1.441261
N7	C12	1.459846
N7	C14	1.340970
N7	C8	1.467207
C8	C9	1.529506
C8	C13	1.523628
C8	H22	1.086406
C9	C10	1.522807
C9	H24	1.092032
C9	H23	1.093962
C10	C11	1.522140
C10	H25	1.091633
C10	H26	1.093973
C11	H27	1.091784
C11	H28	1.094000
C11	C12	1.520767
C12	H29	1.093216
C12	H30	1.085503
C13	H32	1.089651
C13	H33	1.090382
C13	H31	1.090229
C14	C15	1.517184
C15	H35	1.087468
C15	H34	1.090671
C16	H36	1.093401
C16	H37	1.090394
C16	C18	1.510044
C17	C19	1.513426
C17	H38	1.092513
C17	H39	1.089723
C18	H41	1.093040
C18	C20	1.520078
C18	H40	1.092968
C19	H43	1.092746
C19	C21	1.521501
C19	H42	1.092778
C20	H45	1.090077
C20	H46	1.090887
C20	H44	1.090145
C21	H48	1.089398
C21	H49	1.091051
C21	H47	1.091112

Solvation input


CPCM Dielectric	-0.03796532Eh
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	-1968.77566317	Eh
Nuclear Repulsion	2487.96422380	Eh
Electronic Energy	-4456.73988697	Eh
One Electron Energy	-7656.45856952	Eh
Two Electron Energy	3199.71868255	Eh
Potential Energy	-3931.55337855	Eh
Kinetic Energy	1962.77771537	Eh
Virial Ratio	2.00305585
Dispersion correction	-0.029053736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.23829	9.49938	-1.73891
y	8.16826	-8.24642	-0.07815
z	2.58860	-1.90952	0.67908
μ [Debye]			4.74921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77566317	Eh
Final Single Point Energy	-1968.80471691
CPCM Dielectric	-0.03796532	Eh
Nuclear Repulsion	2487.9642238	Eh
Dispersion correction	-0.029053736	Eh

Report data

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