piperophos_CONF1679_octanol

Title:	piperophos_CONF1679_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366842
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_CONF1679_octanol
S	-0.390801	1.883404	-0.306648
S	1.774394	0.804576	-2.744061
P	1.249658	0.725124	-0.896003
O	-1.743079	-0.998858	-2.091342
O	2.388565	1.300309	0.064736
O	0.845411	-0.721924	-0.338561
N	-2.726547	-0.495808	-0.119278
C	-3.231075	0.461990	0.867967
C	-2.703556	0.094685	2.255901
C	-2.981030	-1.356839	2.623343
C	-2.448304	-2.280078	1.537135
C	-3.010114	-1.895667	0.176728
C	-4.751390	0.562957	0.809307
C	-2.058658	-0.174280	-1.240294
C	-1.658612	1.274429	-1.468888
C	2.279133	1.405998	1.501454
C	1.257603	-1.946707	-0.981415
C	3.638294	1.759803	2.060168
C	2.683868	-2.321123	-0.651740
C	4.695700	0.684119	1.869169
C	2.924929	-2.583352	0.825273
H	-2.840692	1.447684	0.628248
H	-1.623488	0.269330	2.269171
H	-3.142148	0.774276	2.990150
H	-2.520853	-1.590382	3.585633
H	-4.055815	-1.519819	2.749150
H	-2.707246	-3.320319	1.745830
H	-1.355523	-2.223120	1.502975
H	-4.091607	-2.060414	0.157143
H	-2.584871	-2.515909	-0.606488
H	-5.082672	0.826868	-0.196083
H	-5.094258	1.345655	1.487195
H	-5.255122	-0.360194	1.095842
H	-2.494386	1.969103	-1.372323
H	-1.277174	1.368482	-2.484788
H	1.917699	0.464601	1.922196
H	1.559433	2.189797	1.749770
H	0.562126	-2.701553	-0.613288
H	1.116172	-1.856018	-2.059380
H	3.494765	1.948532	3.127229
H	3.971394	2.705982	1.625695
H	3.365261	-1.551444	-1.025140
H	2.908865	-3.223591	-1.226661
H	5.645323	0.998313	2.303768
H	4.406311	-0.247724	2.357760
H	4.878239	0.467639	0.815934
H	3.961542	-2.869275	1.005818
H	2.291982	-3.395370	1.188828
H	2.718282	-1.705716	1.437660

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	2.092859
S1	C15	1.824554
S2	P3	1.922753
P3	O5	1.597174
P3	O6	1.602531
O4	C14	1.226296
O5	C16	1.444751
O6	C17	1.443349
N7	C14	1.343924
N7	C12	1.458641
N7	C8	1.465121
C8	C13	1.524793
C8	C9	1.529559
C8	H22	1.086948
C9	H24	1.092396
C9	H23	1.094177
C9	C10	1.522802
C10	H26	1.094328
C10	H25	1.091928
C10	C11	1.521846
C11	H28	1.094797
C11	H27	1.092111
C11	C12	1.521220
C12	H29	1.094145
C12	H30	1.085799
C13	H32	1.090737
C13	H31	1.090966
C13	H33	1.089980
C14	C15	1.520214
C15	H34	1.091061
C15	H35	1.089217
C16	H36	1.092651
C16	C18	1.511508
C16	H37	1.092689
C17	C19	1.510995
C17	H39	1.090979
C17	H38	1.090412
C18	H41	1.093150
C18	C20	1.520422
C18	H40	1.093087
C19	H42	1.093677
C19	H43	1.093438
C19	C21	1.519356
C20	H44	1.090586
C20	H46	1.090637
C20	H45	1.091237
C21	H47	1.090374
C21	H49	1.089938
C21	H48	1.091864

Solvation input


CPCM Dielectric	-0.03228130Eh
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	-1968.78679261	Eh
Nuclear Repulsion	2491.81114345	Eh
Electronic Energy	-4460.59793606	Eh
One Electron Energy	-7663.39879116	Eh
Two Electron Energy	3202.80085510	Eh
Potential Energy	-3931.54879678	Eh
Kinetic Energy	1962.76200417	Eh
Virial Ratio	2.00306955
Dispersion correction	-0.029390981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60908	1.18189	-1.42719
y	-14.54466	14.38501	-0.15965
z	26.57299	-23.06082	3.51216
μ [Debye]			9.64466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78679261	Eh
Final Single Point Energy	-1968.8161836
CPCM Dielectric	-0.0322813	Eh
Nuclear Repulsion	2491.81114345	Eh
Dispersion correction	-0.029390981	Eh

Report data

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