piperophos_CONF711_water

Title:	piperophos_CONF711_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366689
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_CONF711_water
S	-0.172336	1.525348	0.841046
S	2.067584	1.475544	-1.772213
P	1.302452	0.555706	-0.262803
O	-1.694080	0.448904	-2.280828
O	2.268632	0.225202	0.966239
O	0.573555	-0.830176	-0.602546
N	-2.866482	-0.040121	-0.409889
C	-3.297175	0.240884	0.964395
C	-2.922153	-0.933866	1.869729
C	-3.431294	-2.268283	1.341035
C	-2.972399	-2.472065	-0.096032
C	-3.373147	-1.291136	-0.966578
C	-4.780235	0.587806	1.021355
C	-2.004480	0.704711	-1.117430
C	-1.377530	1.925733	-0.467944
C	3.702122	0.394473	0.975536
C	1.003779	-1.684648	-1.682246
C	4.100612	1.481841	1.946063
C	2.297829	-2.402960	-1.370725
C	3.601324	2.866867	1.565709
C	2.245889	-3.251038	-0.110118
H	-2.760624	1.113416	1.326829
H	-1.832214	-0.970130	1.955321
H	-3.310843	-0.739138	2.871530
H	-3.071790	-3.080105	1.976058
H	-4.523908	-2.302349	1.384942
H	-3.404480	-3.381349	-0.518436
H	-1.884655	-2.589947	-0.128838
H	-4.462192	-1.234098	-1.043124
H	-2.994433	-1.411075	-1.976663
H	-5.002085	1.448172	0.389350
H	-5.050030	0.850871	2.044424
H	-5.426450	-0.233620	0.712995
H	-2.110988	2.580832	0.003677
H	-0.875499	2.505764	-1.240464
H	4.058136	0.622237	-0.031268
H	4.118458	-0.568399	1.271763
H	0.186165	-2.393212	-1.815076
H	1.093848	-1.095112	-2.596724
H	5.193092	1.478900	1.979979
H	3.763280	1.218945	2.951716
H	3.121003	-1.684130	-1.315798
H	2.514499	-3.037169	-2.234261
H	3.928014	3.146903	0.563418
H	2.512557	2.931918	1.589837
H	3.981964	3.616044	2.260086
H	2.089933	-2.649517	0.785393
H	3.178876	-3.797895	0.025585
H	1.438977	-3.984325	-0.160951

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	2.081751
S1	C15	1.823802
S2	P3	1.926096
P3	O5	1.597899
P3	O6	1.602306
O4	C14	1.230967
O5	C16	1.443479
O6	C17	1.442556
N7	C14	1.341058
N7	C8	1.467350
N7	C12	1.460017
C8	C13	1.524161
C8	H22	1.086535
C8	C9	1.529807
C9	C10	1.522961
C9	H23	1.093896
C9	H24	1.092064
C10	H25	1.091582
C10	H26	1.094026
C10	C11	1.522259
C11	H28	1.094605
C11	C12	1.520869
C11	H27	1.091749
C12	H30	1.085395
C12	H29	1.093221
C13	H33	1.089688
C13	H31	1.090357
C13	H32	1.090258
C14	C15	1.518484
C15	H34	1.090661
C15	H35	1.088696
C16	H36	1.091914
C16	C18	1.510988
C16	H37	1.090050
C17	C19	1.512476
C17	H39	1.091758
C17	H38	1.090046
C18	C20	1.520610
C18	H40	1.093010
C18	H41	1.092815
C19	H42	1.094234
C19	H43	1.093097
C19	C21	1.520218
C20	H46	1.090097
C20	H45	1.090975
C20	H44	1.090749
C21	H48	1.089923
C21	H47	1.089995
C21	H49	1.091513

Solvation input


CPCM Dielectric	-0.03738977Eh
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	-1968.77459913	Eh
Nuclear Repulsion	2498.97919490	Eh
Electronic Energy	-4467.75379402	Eh
One Electron Energy	-7678.62120565	Eh
Two Electron Energy	3210.86741163	Eh
Potential Energy	-3931.56339848	Eh
Kinetic Energy	1962.78879935	Eh
Virial Ratio	2.00304964
Dispersion correction	-0.029466157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48710	4.74545	-0.74165
y	-15.05452	13.85339	-1.20113
z	11.78409	-9.48430	2.29979
μ [Debye]			6.85899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77459913	Eh
Final Single Point Energy	-1968.80406529
CPCM Dielectric	-0.03738977	Eh
Nuclear Repulsion	2498.9791949	Eh
Dispersion correction	-0.029466157	Eh

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