piperophos_CONF1021_water

Title:	piperophos_CONF1021_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366789
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_CONF1021_water
S	0.886622	0.558245	1.419097
S	0.351545	1.279128	-1.866905
P	1.575182	0.576824	-0.559942
O	-0.650857	-1.613679	0.193729
O	2.967128	1.346958	-0.372537
O	2.092046	-0.880356	-0.944368
N	-2.731689	-0.730076	0.190002
C	-3.634315	0.406324	0.415513
C	-4.978858	-0.092442	0.945260
C	-5.591393	-1.179364	0.075157
C	-4.599671	-2.320492	-0.086577
C	-3.270893	-1.818123	-0.623062
C	-3.770310	1.261644	-0.838300
C	-1.417118	-0.695528	0.465413
C	-0.901495	0.555364	1.163766
C	3.010119	2.774401	-0.188501
C	2.915327	-1.686799	-0.075805
C	4.282107	3.130288	0.543968
C	3.101571	-3.043768	-0.712830
C	4.353062	2.564478	1.953756
C	1.813065	-3.830704	-0.894165
H	-3.207096	1.027933	1.199828
H	-4.834719	-0.481532	1.957297
H	-5.649796	0.764519	1.031605
H	-6.519146	-1.538032	0.524602
H	-5.855768	-0.777382	-0.907263
H	-4.981790	-3.077706	-0.773944
H	-4.441235	-2.815237	0.875963
H	-3.397747	-1.466139	-1.652095
H	-2.547986	-2.627868	-0.653319
H	-4.389860	2.133575	-0.627069
H	-4.229213	0.721378	-1.666389
H	-2.794413	1.618292	-1.171910
H	-1.327503	0.638058	2.166944
H	-1.175231	1.459859	0.621965
H	2.138380	3.109850	0.381028
H	2.974882	3.248428	-1.170771
H	3.879575	-1.196210	0.069804
H	2.427668	-1.784113	0.897684
H	4.327550	4.221309	0.578249
H	5.145995	2.807331	-0.042547
H	3.782249	-3.596334	-0.060628
H	3.619312	-2.932078	-1.668673
H	5.259202	2.898333	2.459259
H	3.501854	2.891960	2.553201
H	4.363006	1.474136	1.957030
H	1.129602	-3.346172	-1.591359
H	1.290411	-3.960084	0.054821
H	2.025346	-4.824218	-1.289160

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	2.095485
S1	C15	1.806257
S2	P3	1.923193
P3	O5	1.601793
P3	O6	1.593206
O4	C14	1.226364
O5	C16	1.439900
O6	C17	1.443102
N7	C14	1.343556
N7	C12	1.461390
N7	C8	1.468671
C8	C13	1.523848
C8	H22	1.088147
C8	C9	1.528789
C9	H23	1.093794
C9	H24	1.091785
C9	C10	1.521078
C10	H25	1.091499
C10	C11	1.520475
C10	H26	1.093907
C11	H27	1.091724
C11	C12	1.518500
C11	H28	1.093781
C12	H29	1.094940
C12	H30	1.085908
C13	H33	1.091269
C13	H31	1.090286
C13	H32	1.090051
C14	C15	1.522595
C15	H35	1.089308
C15	H34	1.093017
C16	C18	1.510338
C16	H37	1.091237
C16	H36	1.093992
C17	H39	1.093143
C17	H38	1.091629
C17	C19	1.510580
C18	C20	1.520749
C18	H40	1.092505
C18	H41	1.092979
C19	H43	1.092779
C19	C21	1.520657
C19	H42	1.092712
C20	H44	1.089992
C20	H46	1.090392
C20	H45	1.091391
C21	H47	1.089941
C21	H49	1.090025
C21	H48	1.091092

Solvation input


CPCM Dielectric	-0.03920166Eh
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	-1968.77842873	Eh
Nuclear Repulsion	2419.65295024	Eh
Electronic Energy	-4388.43137898	Eh
One Electron Energy	-7520.78078875	Eh
Two Electron Energy	3132.34940977	Eh
Potential Energy	-3931.57772058	Eh
Kinetic Energy	1962.79929184	Eh
Virial Ratio	2.00304623
Dispersion correction	-0.026147467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78308	9.49945	-1.28363
y	-5.30472	6.39828	1.09356
z	5.53382	-3.68249	1.85133
μ [Debye]			6.36516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77842873	Eh
Final Single Point Energy	-1968.8045762
CPCM Dielectric	-0.03920166	Eh
Nuclear Repulsion	2419.65295024	Eh
Dispersion correction	-0.026147467	Eh

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