piperophos_CONF1610_water

Title:	piperophos_CONF1610_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366740
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_CONF1610_water
S	-0.431388	1.462928	-1.564082
S	2.179848	-0.085265	-2.788535
P	1.196297	0.234196	-1.167292
O	-0.574745	0.755149	2.070768
O	1.983158	0.907694	0.051786
O	0.551491	-1.030333	-0.437452
N	-2.214253	-0.120774	0.782171
C	-3.172785	-0.050892	-0.325372
C	-4.593403	-0.076545	0.246713
C	-4.832291	-1.263128	1.172851
C	-3.765714	-1.318460	2.259133
C	-2.373328	-1.282293	1.649570
C	-2.942007	-1.151363	-1.355402
C	-1.274471	0.793394	1.058313
C	-1.040666	1.940725	0.091508
C	2.848121	2.040967	-0.140372
C	1.207054	-2.319647	-0.404342
C	3.565759	2.314321	1.160064
C	2.331491	-2.387721	0.603700
C	4.445226	1.163507	1.626778
C	1.900300	-2.106898	2.034083
H	-3.045869	0.902224	-0.832997
H	-4.766141	0.853638	0.795324
H	-5.302780	-0.087184	-0.583589
H	-5.825980	-1.189060	1.618565
H	-4.819892	-2.195778	0.601508
H	-3.866978	-2.227735	2.854796
H	-3.881704	-0.473641	2.944107
H	-2.202462	-2.186049	1.057731
H	-1.608207	-1.265118	2.419731
H	-3.614693	-0.998136	-2.199735
H	-3.133859	-2.150150	-0.964345
H	-1.922776	-1.128046	-1.737297
H	-0.325583	2.622267	0.546194
H	-1.951055	2.511006	-0.102406
H	2.251289	2.903376	-0.448336
H	3.562273	1.817497	-0.937251
H	0.413857	-3.021804	-0.148788
H	1.565539	-2.563534	-1.406494
H	2.838424	2.577949	1.931798
H	4.176623	3.204781	0.995651
H	3.145609	-1.720919	0.306717
H	2.736187	-3.400824	0.534523
H	5.170523	0.883239	0.860692
H	5.002434	1.442999	2.520892
H	3.863508	0.275106	1.875828
H	1.117427	-2.798512	2.351763
H	1.518174	-1.094606	2.160042
H	2.739563	-2.223624	2.719711

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	1.827700
S1	P3	2.077639
S2	P3	1.922981
P3	O5	1.599657
P3	O6	1.596081
O4	C14	1.231318
O5	C16	1.438539
O6	C17	1.446786
N7	C14	1.339831
N7	C8	1.466396
N7	C12	1.458359
C8	H22	1.087300
C8	C9	1.531697
C8	C13	1.524879
C9	H23	1.093642
C9	H24	1.092122
C9	C10	1.524066
C10	C11	1.523370
C10	H25	1.091588
C10	H26	1.093811
C11	H28	1.093783
C11	C12	1.520399
C11	H27	1.091719
C12	H30	1.085750
C12	H29	1.093729
C13	H33	1.088678
C13	H32	1.089637
C13	H31	1.090359
C14	C15	1.518468
C15	H34	1.087466
C15	H35	1.091619
C16	H37	1.093146
C16	H36	1.093069
C16	C18	1.510252
C17	H39	1.091925
C17	H38	1.089722
C17	C19	1.511668
C18	H41	1.092294
C18	H40	1.092744
C18	C20	1.521728
C19	H43	1.093134
C19	C21	1.520126
C19	H42	1.093440
C20	H46	1.090724
C20	H45	1.089971
C20	H44	1.091556
C21	H49	1.089988
C21	H48	1.089321
C21	H47	1.091852

Solvation input


CPCM Dielectric	-0.03760478Eh
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	-1968.77571278	Eh
Nuclear Repulsion	2514.21032536	Eh
Electronic Energy	-4482.98603814	Eh
One Electron Energy	-7708.91133912	Eh
Two Electron Energy	3225.92530098	Eh
Potential Energy	-3931.57078119	Eh
Kinetic Energy	1962.79506841	Eh
Virial Ratio	2.00304700
Dispersion correction	-0.030727138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.51413	4.76072	-1.75340
y	-10.63378	10.43213	-0.20166
z	19.83158	-19.40919	0.42238
μ [Debye]			4.61286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77571278	Eh
Final Single Point Energy	-1968.80643991
CPCM Dielectric	-0.03760478	Eh
Nuclear Repulsion	2514.21032536	Eh
Dispersion correction	-0.030727138	Eh

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