piperophos_CONF1204_water

Title:	piperophos_CONF1204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366778
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_CONF1204_water
S	-0.326458	1.626465	0.539842
S	1.881980	1.065448	-1.999398
P	1.223739	0.491122	-0.284731
O	-1.675474	-0.177935	-2.279638
O	2.243780	0.537529	0.944901
O	0.703183	-1.010664	-0.164039
N	-2.903595	-0.265164	-0.383578
C	-3.467098	0.344288	0.825178
C	-3.153238	-0.526569	2.042387
C	-3.563033	-1.980363	1.846312
C	-2.956164	-2.527147	0.562017
C	-3.312007	-1.645777	-0.625308
C	-4.958204	0.614704	0.658993
C	-2.050596	0.336242	-1.226307
C	-1.489872	1.699604	-0.861641
C	3.103660	1.664047	1.203469
C	0.881568	-2.041780	-1.158802
C	4.474228	1.154046	1.585208
C	2.027216	-2.967960	-0.816420
C	5.414832	2.305000	1.907766
C	3.410343	-2.340211	-0.897498
H	-2.989749	1.307304	0.986153
H	-2.077867	-0.477159	2.235418
H	-3.650814	-0.096558	2.914215
H	-3.240826	-2.573673	2.703928
H	-4.652644	-2.066383	1.802432
H	-3.309358	-3.541083	0.364332
H	-1.866739	-2.581293	0.656358
H	-4.389857	-1.677641	-0.806116
H	-2.832431	-2.006500	-1.529675
H	-5.548189	-0.294570	0.542249
H	-5.143099	1.249738	-0.208316
H	-5.333063	1.137286	1.539348
H	-2.255641	2.422264	-0.577729
H	-0.967218	2.101114	-1.728626
H	2.660417	2.245477	2.014065
H	3.165034	2.305918	0.321118
H	-0.059647	-2.590067	-1.174073
H	1.025999	-1.588729	-2.141430
H	4.879013	0.560806	0.761627
H	4.388431	0.490992	2.449363
H	1.961812	-3.796471	-1.526466
H	1.864142	-3.403751	0.172439
H	5.536217	2.973783	1.054446
H	5.048190	2.898554	2.746566
H	6.402689	1.932070	2.176260
H	4.179474	-3.097796	-0.747385
H	3.565380	-1.576112	-0.136213
H	3.584761	-1.881346	-1.871586

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	2.090941
S1	C15	1.822920
S2	P3	1.924374
P3	O5	1.598322
P3	O6	1.594022
O4	C14	1.230691
O5	C16	1.440588
O6	C17	1.443806
N7	C14	1.341450
N7	C8	1.466308
N7	C12	1.459906
C8	H22	1.086819
C8	C13	1.524513
C8	C9	1.529215
C9	H23	1.093675
C9	C10	1.523120
C9	H24	1.092051
C10	H25	1.091485
C10	H26	1.093882
C10	C11	1.522063
C11	H28	1.094842
C11	H27	1.091738
C11	C12	1.520914
C12	H29	1.093374
C12	H30	1.085354
C13	H32	1.090724
C13	H33	1.090246
C13	H31	1.090179
C14	C15	1.518601
C15	H35	1.089055
C15	H34	1.090525
C16	H36	1.091600
C16	C18	1.511384
C16	H37	1.092844
C17	C19	1.512463
C17	H39	1.091638
C17	H38	1.089375
C18	C20	1.521011
C18	H40	1.092735
C18	H41	1.092596
C19	H43	1.092863
C19	H42	1.093103
C19	C21	1.521079
C20	H45	1.091017
C20	H46	1.089508
C20	H44	1.090945
C21	H49	1.090792
C21	H48	1.089697
C21	H47	1.089969

Solvation input


CPCM Dielectric	-0.03616107Eh
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	-1968.77467090	Eh
Nuclear Repulsion	2464.05894941	Eh
Electronic Energy	-4432.83362032	Eh
One Electron Energy	-7608.66184303	Eh
Two Electron Energy	3175.82822271	Eh
Potential Energy	-3931.55897532	Eh
Kinetic Energy	1962.78430442	Eh
Virial Ratio	2.00305197
Dispersion correction	-0.028146136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16391	-0.13360	-1.29751
y	-11.76744	11.57564	-0.19180
z	13.27048	-10.79829	2.47218
μ [Debye]			7.11341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7746709	Eh
Final Single Point Energy	-1968.80281704
CPCM Dielectric	-0.03616107	Eh
Nuclear Repulsion	2464.05894941	Eh
Dispersion correction	-0.028146136	Eh

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