piperophos_CONF1326_water

Title:	piperophos_CONF1326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366767
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_CONF1326_water
S	-0.383906	-1.931351	-0.494070
S	1.757400	-1.132332	-2.831168
P	1.112007	-0.620209	-1.093979
O	-0.100451	0.510103	2.242140
O	0.421827	0.812931	-0.966495
O	2.184385	-0.559374	0.094202
N	-2.165605	0.375644	1.335275
C	-3.196124	-0.310594	0.547466
C	-3.428180	0.459461	-0.753926
C	-3.754613	1.927670	-0.510526
C	-2.685229	2.572242	0.361038
C	-2.463592	1.773578	1.635689
C	-4.475004	-0.517815	1.349797
C	-0.961467	-0.129873	1.637765
C	-0.644860	-1.571613	1.279549
C	0.882079	1.963520	-1.712123
C	3.106735	-1.648856	0.307862
C	2.078145	2.630437	-1.073233
C	3.977030	-1.320707	1.497747
C	1.826450	3.106750	0.348459
C	3.221382	-1.212535	2.812710
H	-2.829832	-1.298093	0.281158
H	-2.524815	0.382795	-1.366082
H	-4.229811	-0.029226	-1.311642
H	-3.835415	2.452632	-1.464104
H	-4.729377	2.021090	-0.023586
H	-2.966677	3.591726	0.631938
H	-1.742733	2.639643	-0.190343
H	-3.356619	1.814050	2.264217
H	-1.652380	2.196085	2.219841
H	-5.185300	-1.086216	0.749159
H	-4.962617	0.413703	1.634598
H	-4.279316	-1.088536	2.257710
H	-1.445628	-2.252300	1.574605
H	0.245436	-1.867150	1.830463
H	0.026769	2.638423	-1.731746
H	1.098588	1.662066	-2.738862
H	2.545328	-2.571776	0.480883
H	3.711650	-1.782090	-0.590907
H	2.327499	3.483591	-1.709199
H	2.944331	1.964764	-1.110500
H	4.533155	-0.401902	1.297133
H	4.720317	-2.118391	1.563644
H	2.693021	3.643368	0.734583
H	0.972600	3.785409	0.392049
H	1.628734	2.280021	1.029430
H	2.680329	-2.134188	3.033770
H	2.499927	-0.396852	2.806582
H	3.909325	-1.030010	3.637974

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	1.828451
S1	P3	2.077677
S2	P3	1.922662
P3	O6	1.601708
P3	O5	1.595773
O4	C14	1.231335
O5	C16	1.446253
O6	C17	1.443382
N7	C14	1.340521
N7	C8	1.467493
N7	C12	1.460570
C8	H22	1.086390
C8	C13	1.523880
C8	C9	1.529855
C9	C10	1.523627
C9	H24	1.092005
C9	H23	1.093929
C10	C11	1.522721
C10	H25	1.091524
C10	H26	1.093619
C11	C12	1.520435
C11	H27	1.091763
C11	H28	1.094012
C12	H30	1.085270
C12	H29	1.092787
C13	H32	1.089313
C13	H33	1.090102
C13	H31	1.090122
C14	C15	1.518938
C15	H34	1.091615
C15	H35	1.087877
C16	H36	1.089695
C16	C18	1.511136
C16	H37	1.091762
C17	C19	1.510272
C17	H38	1.094027
C17	H39	1.091540
C18	H40	1.092933
C18	H41	1.093063
C18	C20	1.520340
C19	H42	1.092577
C19	C21	1.520471
C19	H43	1.092299
C20	H44	1.089952
C20	H45	1.091576
C20	H46	1.089171
C21	H49	1.089790
C21	H47	1.091352
C21	H48	1.088978

Solvation input


CPCM Dielectric	-0.03757668Eh
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	-1968.77725104	Eh
Nuclear Repulsion	2522.54161583	Eh
Electronic Energy	-4491.31886687	Eh
One Electron Energy	-7725.67897685	Eh
Two Electron Energy	3234.36010998	Eh
Potential Energy	-3931.56171642	Eh
Kinetic Energy	1962.78446538	Eh
Virial Ratio	2.00305321
Dispersion correction	-0.030880018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95968	6.25790	-1.70179
y	15.81705	-15.66817	0.14889
z	15.61880	-14.92328	0.69552
μ [Debye]			4.68822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77725104	Eh
Final Single Point Energy	-1968.80813106
CPCM Dielectric	-0.03757668	Eh
Nuclear Repulsion	2522.54161583	Eh
Dispersion correction	-0.030880018	Eh

Report data

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