piperophos_CONF1835_water

Title:	piperophos_CONF1835_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366703
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_CONF1835_water
S	0.089067	-1.411781	0.175793
S	2.237790	-0.963553	-2.440904
P	1.786671	-0.486719	-0.635197
O	-1.222508	1.096738	-1.985970
O	1.590533	1.087414	-0.473363
O	2.835319	-0.830700	0.521243
N	-2.543770	0.691402	-0.193417
C	-3.037308	-0.171286	0.886815
C	-4.567235	-0.177429	0.875736
C	-5.154908	1.226240	0.929079
C	-4.570732	2.083310	-0.185034
C	-3.050235	2.061502	-0.160730
C	-2.467193	0.237491	2.240832
C	-1.650751	0.325559	-1.126895
C	-1.137372	-1.101681	-1.136047
C	1.313777	1.725034	0.791552
C	3.763812	-1.931489	0.460749
C	0.730490	3.093945	0.526629
C	3.113821	-3.259709	0.780125
C	0.332353	3.763852	1.832857
C	4.163136	-4.356576	0.875329
H	-2.714713	-1.191209	0.692057
H	-4.908480	-0.680421	-0.033540
H	-4.917998	-0.778484	1.717222
H	-6.241796	1.177180	0.840773
H	-4.945028	1.688801	1.897555
H	-4.903961	3.118907	-0.093589
H	-4.920298	1.721450	-1.156238
H	-2.681543	2.557538	0.742328
H	-2.649203	2.610472	-1.006803
H	-1.377306	0.228370	2.226799
H	-2.794072	-0.474050	2.999669
H	-2.791222	1.227743	2.560007
H	-0.671218	-1.295796	-2.101738
H	-1.917909	-1.849177	-0.999835
H	2.243371	1.801139	1.359207
H	0.613702	1.118515	1.372266
H	4.238350	-1.952211	-0.523027
H	4.528615	-1.689017	1.198136
H	-0.142761	3.002341	-0.122329
H	1.461275	3.709339	-0.003157
H	2.383559	-3.514960	0.008507
H	2.569939	-3.181376	1.724444
H	1.185407	3.871468	2.504447
H	-0.071012	4.759457	1.651361
H	-0.432799	3.187704	2.356959
H	3.700253	-5.316060	1.103526
H	4.889712	-4.144636	1.661154
H	4.710255	-4.470223	-0.061731

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	2.096498
S1	C15	1.822427
S2	P3	1.921316
P3	O6	1.598543
P3	O5	1.594539
O4	C14	1.231308
O5	C16	1.443317
O6	C17	1.441352
N7	C12	1.461078
N7	C14	1.342649
N7	C8	1.467894
C8	C9	1.529979
C8	C13	1.524956
C8	H22	1.087309
C9	H24	1.091971
C9	H23	1.093724
C9	C10	1.522659
C10	H26	1.093599
C10	H25	1.091572
C10	C11	1.522195
C11	H27	1.091726
C11	C12	1.520848
C11	H28	1.093790
C12	H30	1.085373
C12	H29	1.094303
C13	H32	1.090401
C13	H31	1.090016
C13	H33	1.089709
C14	C15	1.516791
C15	H34	1.089743
C15	H35	1.089285
C16	H37	1.093252
C16	H36	1.091865
C16	C18	1.511398
C17	C19	1.512831
C17	H38	1.092443
C17	H39	1.089704
C18	H41	1.092442
C18	H40	1.091836
C18	C20	1.521026
C19	C21	1.520935
C19	H43	1.092558
C19	H42	1.092625
C20	H46	1.091827
C20	H45	1.089437
C20	H44	1.091016
C21	H48	1.091033
C21	H47	1.089470
C21	H49	1.091025

Solvation input


CPCM Dielectric	-0.04443651Eh
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	-1968.77652858	Eh
Nuclear Repulsion	2445.92838277	Eh
Electronic Energy	-4414.70491135	Eh
One Electron Energy	-7571.74866847	Eh
Two Electron Energy	3157.04375712	Eh
Potential Energy	-3931.55490152	Eh
Kinetic Energy	1962.77837293	Eh
Virial Ratio	2.00305595
Dispersion correction	-0.028124036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.88013	14.03126	-1.84887
y	6.33187	-7.06189	-0.73002
z	22.59718	-18.91259	3.68459
μ [Debye]			10.64145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77652858	Eh
Final Single Point Energy	-1968.80465262
CPCM Dielectric	-0.04443651	Eh
Nuclear Repulsion	2445.92838277	Eh
Dispersion correction	-0.028124036	Eh

Report data

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