piperophos_CONF1651_water

Title:	piperophos_CONF1651_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366733
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_CONF1651_water
S	-0.579037	-2.049243	-0.557299
S	1.848743	-1.395606	-2.674008
P	1.022994	-0.813410	-1.037337
O	-0.209013	0.280579	2.283963
O	0.377189	0.648250	-1.026115
O	1.950985	-0.748810	0.264131
N	-2.178679	0.412729	1.180697
C	-3.279254	-0.191430	0.422256
C	-3.515037	0.607498	-0.858935
C	-3.739447	2.088105	-0.586108
C	-2.583077	2.648147	0.228915
C	-2.342512	1.831235	1.488782
C	-4.531881	-0.329695	1.278644
C	-1.082457	-0.239782	1.589130
C	-0.897961	-1.699963	1.211424
C	0.989293	1.764685	-1.713961
C	2.864589	-1.808916	0.603146
C	2.153215	2.362795	-0.957777
C	3.632410	-1.391656	1.834914
C	1.792768	2.879598	0.425449
C	4.461655	-0.131329	1.641167
H	-2.985123	-1.193793	0.124053
H	-2.642053	0.485558	-1.507118
H	-4.365920	0.173723	-1.388223
H	-3.838598	2.630273	-1.528315
H	-4.678001	2.235291	-0.044112
H	-2.776613	3.682212	0.521321
H	-1.671303	2.655560	-0.375526
H	-3.182271	1.952243	2.178918
H	-1.455926	2.187103	2.005150
H	-4.328073	-0.927662	2.167555
H	-5.307569	-0.839076	0.706458
H	-4.938931	0.627804	1.602033
H	-1.777601	-2.301117	1.449620
H	-0.072529	-2.094760	1.799179
H	0.184471	2.491715	-1.821635
H	1.292590	1.445517	-2.713238
H	2.302677	-2.728582	0.785843
H	3.540409	-1.982348	-0.237862
H	2.517774	3.189065	-1.574130
H	2.977338	1.646499	-0.901470
H	4.285333	-2.229158	2.091523
H	2.941796	-1.270860	2.673151
H	1.478286	2.082004	1.096851
H	2.647808	3.373249	0.887375
H	0.981716	3.608825	0.374076
H	5.140060	-0.230551	0.791834
H	5.067930	0.069718	2.524392
H	3.840148	0.748509	1.470736

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	1.830871
S1	P3	2.079477
S2	P3	1.923410
P3	O5	1.598011
P3	O6	1.599737
O4	C14	1.231452
O5	C16	1.447146
O6	C17	1.439940
N7	C8	1.466801
N7	C14	1.339511
N7	C12	1.460793
C8	H22	1.086356
C8	C13	1.523677
C8	C9	1.528179
C9	H23	1.094126
C9	C10	1.522167
C9	H24	1.091929
C10	C11	1.521546
C10	H25	1.091573
C10	H26	1.093758
C11	H27	1.091901
C11	C12	1.520685
C11	H28	1.093954
C12	H30	1.085962
C12	H29	1.093675
C13	H31	1.090534
C13	H32	1.090210
C13	H33	1.089529
C14	C15	1.519483
C15	H35	1.087501
C15	H34	1.091737
C16	H37	1.091976
C16	H36	1.089910
C16	C18	1.511378
C17	H38	1.093119
C17	H39	1.092751
C17	C19	1.510267
C18	H41	1.093357
C18	H40	1.093397
C18	C20	1.519974
C19	H42	1.092505
C19	H43	1.092786
C19	C21	1.521055
C20	H45	1.090028
C20	H46	1.091887
C20	H44	1.088961
C21	H47	1.091533
C21	H48	1.089989
C21	H49	1.090611

Solvation input


CPCM Dielectric	-0.03818887Eh
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	-1968.77666748	Eh
Nuclear Repulsion	2526.16906779	Eh
Electronic Energy	-4494.94573528	Eh
One Electron Energy	-7732.90621315	Eh
Two Electron Energy	3237.96047787	Eh
Potential Energy	-3931.55497413	Eh
Kinetic Energy	1962.77830665	Eh
Virial Ratio	2.00305606
Dispersion correction	-0.031309053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.30629	3.53707	-1.76922
y	19.58504	-19.14799	0.43705
z	13.55346	-12.91291	0.64055
μ [Debye]			4.90999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77666748	Eh
Final Single Point Energy	-1968.80797654
CPCM Dielectric	-0.03818887	Eh
Nuclear Repulsion	2526.16906779	Eh
Dispersion correction	-0.031309053	Eh

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