piperophos_CONF1691_water

Title:	piperophos_CONF1691_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366728
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_CONF1691_water
S	-0.014337	1.343500	0.332628
S	2.291243	1.093791	-2.167808
P	1.691605	0.426596	-0.469307
O	-1.336655	-0.889390	-2.035069
O	2.665869	0.577059	0.790188
O	1.415579	-1.141340	-0.527420
N	-2.786143	-0.416507	-0.360919
C	-3.345671	0.489544	0.649630
C	-3.243950	-0.150713	2.034897
C	-3.842531	-1.549420	2.083302
C	-3.218076	-2.417749	1.001023
C	-3.353984	-1.761692	-0.363675
C	-4.763985	0.911240	0.287662
C	-1.785782	-0.104882	-1.198649
C	-1.150656	1.266263	-1.092994
C	3.641305	1.632028	0.921461
C	1.030436	-1.938298	0.613349
C	3.019756	2.969485	1.258204
C	0.569208	-3.288048	0.117794
C	4.098153	4.005842	1.533701
C	1.632773	-4.059454	-0.647748
H	-2.747255	1.396016	0.676529
H	-2.188084	-0.199642	2.318347
H	-3.731497	0.508610	2.756078
H	-3.679950	-1.988383	3.069323
H	-4.926066	-1.504787	1.939414
H	-3.693141	-3.400172	0.964189
H	-2.158856	-2.584734	1.220967
H	-4.409723	-1.700860	-0.642333
H	-2.862882	-2.354872	-1.128832
H	-5.127014	1.632641	1.019990
H	-5.466673	0.078422	0.270587
H	-4.786517	1.391668	-0.690990
H	-1.860661	2.082148	-0.966985
H	-0.587392	1.467196	-2.003849
H	4.231052	1.694657	0.004008
H	4.299991	1.299499	1.723313
H	1.891299	-2.043312	1.277171
H	0.230929	-1.435592	1.164150
H	2.372622	2.863149	2.131990
H	2.390644	3.308455	0.431742
H	-0.328272	-3.167823	-0.494179
H	0.264010	-3.853071	1.001925
H	4.720717	3.718716	2.382423
H	4.752808	4.141656	0.671673
H	3.653288	4.973362	1.763703
H	1.904637	-3.564539	-1.580578
H	1.274965	-5.056839	-0.903884
H	2.542016	-4.177310	-0.055221

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	2.096199
S1	C15	1.824715
S2	P3	1.920839
P3	O6	1.593107
P3	O5	1.599424
O4	C14	1.231571
O5	C16	1.442799
O6	C17	1.443894
N7	C12	1.460128
N7	C14	1.341501
N7	C8	1.468063
C8	C9	1.529458
C8	H22	1.086516
C8	C13	1.523307
C9	H24	1.092021
C9	H23	1.094345
C9	C10	1.522177
C10	C11	1.521600
C10	H25	1.091494
C10	H26	1.093958
C11	H28	1.094626
C11	C12	1.520290
C11	H27	1.091878
C12	H30	1.085592
C12	H29	1.093588
C13	H32	1.089793
C13	H31	1.090190
C13	H33	1.090449
C14	C15	1.514789
C15	H35	1.089632
C15	H34	1.088877
C16	C18	1.512782
C16	H36	1.092449
C16	H37	1.089683
C17	C19	1.510010
C17	H38	1.092141
C17	H39	1.093301
C18	C20	1.520814
C18	H40	1.092516
C18	H41	1.092576
C19	H42	1.092902
C19	H43	1.092742
C19	C21	1.520622
C20	H44	1.091035
C20	H46	1.089450
C20	H45	1.090922
C21	H48	1.090142
C21	H47	1.090423
C21	H49	1.091651

Solvation input


CPCM Dielectric	-0.04353071Eh
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	-1968.77639126	Eh
Nuclear Repulsion	2454.99940042	Eh
Electronic Energy	-4423.77579168	Eh
One Electron Energy	-7590.16042534	Eh
Two Electron Energy	3166.38463367	Eh
Potential Energy	-3931.56047871	Eh
Kinetic Energy	1962.78408745	Eh
Virial Ratio	2.00305296
Dispersion correction	-0.027978970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.81086	11.84341	-1.96746
y	-7.10636	7.67334	0.56698
z	17.76581	-14.18262	3.58319
μ [Debye]			10.48984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77639126	Eh
Final Single Point Energy	-1968.80437023
CPCM Dielectric	-0.04353071	Eh
Nuclear Repulsion	2454.99940042	Eh
Dispersion correction	-0.027978970	Eh

Report data

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