piperophos_CONF1806_octanol

Title:	piperophos_CONF1806_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366822
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_CONF1806_octanol
S	-0.428671	1.710656	0.480090
S	2.071038	1.126779	-1.780460
P	1.282615	0.663306	-0.086284
O	-1.514515	-0.403703	-2.296346
O	2.173275	0.919483	1.218238
O	0.836983	-0.856597	0.109445
N	-2.725049	-0.471082	-0.388963
C	-3.416905	0.191073	0.719470
C	-3.129142	-0.546689	2.026981
C	-3.426030	-2.037773	1.934514
C	-2.697449	-2.642929	0.743281
C	-3.013344	-1.892294	-0.541463
C	-4.907936	0.326674	0.426817
C	-1.927592	0.143635	-1.279965
C	-1.475001	1.568103	-1.004168
C	3.135718	1.985425	1.309297
C	1.804473	-1.932024	0.078846
C	4.536308	1.475600	1.048223
C	1.317065	-3.049787	-0.813937
C	5.554918	2.595679	1.194135
C	1.334946	-2.718726	-2.297515
H	-3.023552	1.199198	0.825010
H	-2.074727	-0.402489	2.280582
H	-3.712008	-0.082872	2.826251
H	-3.119739	-2.533460	2.858184
H	-4.502530	-2.207588	1.836886
H	-2.967825	-3.693012	0.612484
H	-1.616981	-2.610347	0.916046
H	-4.064355	-2.029927	-0.813759
H	-2.423484	-2.284157	-1.365214
H	-5.389419	0.892426	1.225469
H	-5.418585	-0.633590	0.353214
H	-5.071832	0.865957	-0.507404
H	-2.304450	2.259704	-0.847003
H	-0.915246	1.924987	-1.867745
H	3.043644	2.380262	2.322048
H	2.882510	2.792747	0.616498
H	2.777804	-1.569717	-0.265009
H	1.920907	-2.277072	1.107209
H	4.586502	1.054220	0.041542
H	4.766326	0.667060	1.746896
H	0.315736	-3.357744	-0.499179
H	1.969424	-3.905882	-0.621157
H	5.557149	3.008754	2.204546
H	6.562160	2.234317	0.985668
H	5.351688	3.414942	0.501688
H	0.982209	-3.567346	-2.885170
H	2.344458	-2.481181	-2.637305
H	0.697173	-1.869109	-2.536633

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	2.084759
S1	C15	1.821579
S2	P3	1.925266
P3	O6	1.595933
P3	O5	1.600212
O4	C14	1.226068
O5	C16	1.439035
O6	C17	1.446899
N7	C12	1.458154
N7	C14	1.344507
N7	C8	1.464834
C8	C13	1.525519
C8	H22	1.087282
C8	C9	1.528622
C9	C10	1.523163
C9	H23	1.094028
C9	H24	1.092562
C10	C11	1.521867
C10	H26	1.094176
C10	H25	1.092102
C11	H28	1.094678
C11	H27	1.092193
C11	C12	1.521121
C12	H29	1.094400
C12	H30	1.086304
C13	H31	1.090755
C13	H33	1.091081
C13	H32	1.090086
C14	C15	1.519872
C15	H35	1.089246
C15	H34	1.091329
C16	C18	1.513187
C16	H36	1.090889
C16	H37	1.093551
C17	H38	1.094018
C17	H39	1.090938
C17	C19	1.511298
C18	H41	1.093064
C18	C20	1.520998
C18	H40	1.092468
C19	H42	1.093878
C19	C21	1.520173
C19	H43	1.093451
C20	H44	1.091589
C20	H46	1.091777
C20	H45	1.090219
C21	H48	1.091329
C21	H49	1.088936
C21	H47	1.090833

Solvation input


CPCM Dielectric	-0.03075343Eh
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	-1968.78620616	Eh
Nuclear Repulsion	2471.56780080	Eh
Electronic Energy	-4440.35400696	Eh
One Electron Energy	-7623.69547479	Eh
Two Electron Energy	3183.34146782	Eh
Potential Energy	-3931.55982413	Eh
Kinetic Energy	1962.77361797	Eh
Virial Ratio	2.00306331
Dispersion correction	-0.028588992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82042	2.94866	-0.87176
y	-13.28038	13.09139	-0.18899
z	9.01557	-6.36639	2.64918
μ [Debye]			7.10516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78620616	Eh
Final Single Point Energy	-1968.81479515
CPCM Dielectric	-0.03075343	Eh
Nuclear Repulsion	2471.5678008	Eh
Dispersion correction	-0.028588992	Eh

Report data

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