piperophos_CONF1200_water

Title:	piperophos_CONF1200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366780
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_CONF1200_water
S	-0.346836	1.525155	0.877757
S	1.973289	1.451121	-1.621266
P	1.249949	0.570383	-0.070068
O	-1.602326	0.276432	-2.274022
O	2.208631	0.404882	1.199512
O	0.751123	-0.934510	-0.253005
N	-2.877551	-0.158601	-0.458490
C	-3.438330	0.195509	0.850724
C	-3.120564	-0.907632	1.861380
C	-3.543317	-2.288080	1.376813
C	-2.944379	-2.566973	0.005448
C	-3.296638	-1.458482	-0.974038
C	-4.928229	0.501610	0.751090
C	-2.002629	0.584960	-1.151638
C	-1.457613	1.856552	-0.527557
C	2.892985	1.529199	1.796623
C	0.948614	-1.743436	-1.433114
C	4.365199	1.221482	1.940508
C	2.013732	-2.792705	-1.213468
C	5.113958	1.140498	0.619922
C	3.410259	-2.236488	-0.985267
H	-2.957579	1.104115	1.202851
H	-2.042792	-0.904335	2.047605
H	-3.605751	-0.662166	2.808453
H	-3.225056	-3.046247	2.094742
H	-4.633858	-2.354105	1.320333
H	-3.307829	-3.515622	-0.394485
H	-1.855544	-2.649557	0.081876
H	-4.375608	-1.444158	-1.150079
H	-2.825044	-1.629734	-1.936526
H	-5.297439	0.821450	1.725734
H	-5.523230	-0.357035	0.440664
H	-5.110573	1.312436	0.045154
H	-2.236579	2.516259	-0.143781
H	-0.907464	2.407841	-1.288331
H	2.433426	1.699560	2.770735
H	2.750409	2.429720	1.193370
H	-0.015391	-2.210249	-1.632803
H	1.199784	-1.104541	-2.281923
H	4.490509	0.298718	2.512625
H	4.788635	2.019776	2.555183
H	2.008309	-3.417127	-2.110803
H	1.724058	-3.445692	-0.386707
H	4.733253	0.344238	-0.019983
H	5.033886	2.076102	0.064911
H	6.173063	0.946136	0.789975
H	4.144396	-3.041770	-0.959715
H	3.488754	-1.704227	-0.037744
H	3.701054	-1.550041	-1.781890

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	2.087986
S1	C15	1.821691
S2	P3	1.924873
P3	O5	1.599467
P3	O6	1.595931
O4	C14	1.230926
O5	C16	1.445327
O6	C17	1.444306
N7	C14	1.341203
N7	C8	1.467620
N7	C12	1.459834
C8	C13	1.524278
C8	H22	1.086591
C8	C9	1.529484
C9	H23	1.093747
C9	H24	1.092066
C9	C10	1.522879
C10	H26	1.093997
C10	H25	1.091572
C10	C11	1.522219
C11	H28	1.094634
C11	C12	1.520602
C11	H27	1.091777
C12	H29	1.093331
C12	H30	1.085408
C13	H32	1.089799
C13	H33	1.090428
C13	H31	1.090204
C14	C15	1.517717
C15	H34	1.090544
C15	H35	1.088743
C16	H37	1.093243
C16	C18	1.510896
C16	H36	1.090464
C17	H39	1.091673
C17	H38	1.089539
C17	C19	1.511187
C18	H41	1.092885
C18	C20	1.520245
C18	H40	1.092938
C19	C21	1.520441
C19	H42	1.093226
C19	H43	1.092628
C20	H44	1.090158
C20	H45	1.090781
C20	H46	1.090137
C21	H48	1.089616
C21	H47	1.089995
C21	H49	1.091045

Solvation input


CPCM Dielectric	-0.03608819Eh
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	-1968.77440157	Eh
Nuclear Repulsion	2487.54175305	Eh
Electronic Energy	-4456.31615461	Eh
One Electron Energy	-7655.67674976	Eh
Two Electron Energy	3199.36059514	Eh
Potential Energy	-3931.56230885	Eh
Kinetic Energy	1962.78790728	Eh
Virial Ratio	2.00305000
Dispersion correction	-0.029351372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26815	0.80525	-1.46290
y	-15.30291	14.73938	-0.56354
z	7.91802	-5.49265	2.42537
μ [Debye]			7.34049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77440157	Eh
Final Single Point Energy	-1968.80375294
CPCM Dielectric	-0.03608819	Eh
Nuclear Repulsion	2487.54175305	Eh
Dispersion correction	-0.029351372	Eh

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