piperophos_CONF339_octanol

Title:	piperophos_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366813
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_CONF339_octanol
S	-0.049179	1.702411	0.294729
S	2.189026	0.712196	-2.098113
P	1.437339	0.389834	-0.354739
O	-1.524575	-0.415005	-2.277758
O	2.443623	0.458786	0.887416
O	0.728882	-1.022637	-0.119517
N	-2.687277	-0.222665	-0.348765
C	-3.226020	0.571965	0.757319
C	-2.999776	-0.158378	2.081582
C	-3.512787	-1.592142	2.056766
C	-2.914639	-2.337585	0.872174
C	-3.177468	-1.594168	-0.428380
C	-4.688108	0.929711	0.511882
C	-1.840266	0.235238	-1.287431
C	-1.215379	1.610029	-1.106005
C	3.637016	1.265959	0.898976
C	1.055490	-2.197169	-0.886740
C	3.357269	2.716845	1.222056
C	2.384690	-2.806499	-0.493144
C	2.714000	2.935193	2.582498
C	2.616013	-4.105857	-1.251227
H	-2.675942	1.507935	0.812025
H	-1.926445	-0.163542	2.293607
H	-3.475704	0.412635	2.882236
H	-3.258477	-2.093139	2.993031
H	-4.604904	-1.606123	1.987734
H	-3.331766	-3.343758	0.792339
H	-1.834354	-2.449473	1.009680
H	-4.249580	-1.588989	-0.647685
H	-2.692107	-2.094104	-1.261364
H	-4.801999	1.463030	-0.433325
H	-5.046713	1.584056	1.307416
H	-5.343705	0.058837	0.484310
H	-1.949135	2.397592	-0.926626
H	-0.684250	1.867856	-2.021602
H	4.149451	1.171210	-0.060710
H	4.270279	0.814222	1.662653
H	0.236815	-2.891001	-0.690019
H	1.039152	-1.953786	-1.951806
H	2.747420	3.164001	0.432093
H	4.320419	3.232232	1.183541
H	2.401307	-2.992695	0.583530
H	3.194945	-2.105632	-0.711959
H	3.343970	2.545148	3.384817
H	2.560575	3.998109	2.772975
H	1.740435	2.449815	2.664021
H	2.609861	-3.945749	-2.331520
H	1.846594	-4.845409	-1.021571
H	3.580044	-4.543944	-0.991142

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	2.086721
S1	C15	1.824997
S2	P3	1.925696
P3	O5	1.600097
P3	O6	1.597597
O4	C14	1.226060
O5	C16	1.440781
O6	C17	1.440427
N7	C12	1.458645
N7	C14	1.344692
N7	C8	1.464617
C8	C9	1.529137
C8	H22	1.087023
C8	C13	1.525098
C9	H24	1.092525
C9	H23	1.094084
C9	C10	1.522982
C10	C11	1.522079
C10	H25	1.091908
C10	H26	1.094386
C11	H28	1.094734
C11	C12	1.520917
C11	H27	1.092132
C12	H30	1.085990
C12	H29	1.094324
C13	H33	1.090408
C13	H32	1.090706
C13	H31	1.091245
C14	C15	1.521003
C15	H35	1.089445
C15	H34	1.091252
C16	C18	1.512518
C16	H36	1.092046
C16	H37	1.090088
C17	H39	1.092643
C17	H38	1.091023
C17	C19	1.514257
C18	C20	1.520616
C18	H40	1.093575
C18	H41	1.093053
C19	H43	1.093438
C19	H42	1.092782
C19	C21	1.522016
C20	H44	1.092114
C20	H45	1.090693
C20	H46	1.090902
C21	H47	1.092111
C21	H49	1.090376
C21	H48	1.091643

Solvation input


CPCM Dielectric	-0.02904586Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78735389	Eh
Nuclear Repulsion	2480.72621653	Eh
Electronic Energy	-4449.51357042	Eh
One Electron Energy	-7641.85395706	Eh
Two Electron Energy	3192.34038664	Eh
Potential Energy	-3931.55385068	Eh
Kinetic Energy	1962.76649679	Eh
Virial Ratio	2.00306754
Dispersion correction	-0.028108409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.69662	7.71266	-0.98396
y	-10.22189	10.33147	0.10959
z	14.89185	-12.57504	2.31681
μ [Debye]			6.40402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78735389	Eh
Final Single Point Energy	-1968.8154623
CPCM Dielectric	-0.02904586	Eh
Nuclear Repulsion	2480.72621653	Eh
Dispersion correction	-0.028108409	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License