piperophos_CONF960_octanol

Title:	piperophos_CONF960_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366797
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_CONF960_octanol
S	-0.377985	1.643533	0.602112
S	1.977151	1.142776	-1.823437
P	1.235265	0.549496	-0.148729
O	-1.545221	-0.252389	-2.232492
O	2.199072	0.598623	1.127967
O	0.702705	-0.953209	-0.075128
N	-2.859769	-0.319015	-0.395567
C	-3.522221	0.324303	0.741348
C	-3.323214	-0.516895	2.002612
C	-3.717886	-1.974286	1.808282
C	-2.992716	-2.552759	0.602295
C	-3.240050	-1.706223	-0.636302
C	-4.988323	0.606570	0.432494
C	-1.982380	0.281012	-1.218481
C	-1.470223	1.666903	-0.859611
C	3.017399	1.753678	1.403991
C	1.163569	-1.988618	-0.965675
C	4.464188	1.492984	1.050028
C	2.524359	-2.523213	-0.575706
C	5.327401	2.693846	1.405780
C	2.927007	-3.673532	-1.486394
H	-3.046742	1.284840	0.922776
H	-2.268176	-0.464818	2.286421
H	-3.892286	-0.064617	2.817984
H	-3.480131	-2.545018	2.708762
H	-4.799436	-2.061862	1.664093
H	-3.319961	-3.575517	0.401906
H	-1.916829	-2.593895	0.799249
H	-4.296420	-1.753775	-0.918396
H	-2.670260	-2.084695	-1.479992
H	-5.576330	-0.298939	0.282909
H	-5.083589	1.219247	-0.465428
H	-5.439835	1.157253	1.259036
H	-2.261224	2.381662	-0.630462
H	-0.913802	2.059035	-1.708961
H	2.904468	1.951157	2.470558
H	2.643829	2.630460	0.866714
H	0.404023	-2.767356	-0.899438
H	1.170442	-1.613183	-1.991455
H	4.543722	1.279191	-0.018027
H	4.816564	0.606396	1.583779
H	2.503847	-2.857069	0.464650
H	3.269695	-1.725773	-0.642065
H	5.000727	3.591055	0.878203
H	5.295710	2.908942	2.474582
H	6.368234	2.518295	1.137444
H	3.908110	-4.061016	-1.213232
H	2.977938	-3.358349	-2.529537
H	2.218040	-4.500882	-1.424452

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	2.088841
S1	C15	1.824874
S2	P3	1.925363
P3	O5	1.600403
P3	O6	1.595982
O4	C14	1.226313
O5	C16	1.442221
O6	C17	1.441368
N7	C12	1.458394
N7	C8	1.464676
N7	C14	1.344259
C8	H22	1.087027
C8	C13	1.524638
C8	C9	1.529054
C9	H23	1.093785
C9	C10	1.522340
C9	H24	1.092351
C10	H25	1.092303
C10	H26	1.094628
C10	C11	1.521482
C11	H28	1.094539
C11	H27	1.092373
C11	C12	1.520500
C12	H29	1.094420
C12	H30	1.086147
C13	H31	1.089988
C13	H32	1.091198
C13	H33	1.091003
C14	C15	1.520456
C15	H35	1.088470
C15	H34	1.090446
C16	H36	1.090558
C16	C18	1.512101
C16	H37	1.094060
C17	H38	1.089830
C17	H39	1.092348
C17	C19	1.513148
C18	H40	1.092142
C18	H41	1.093205
C18	C20	1.521107
C19	H42	1.092804
C19	H43	1.093545
C19	C21	1.521418
C20	H46	1.089108
C20	H45	1.090692
C20	H44	1.090888
C21	H48	1.090909
C21	H47	1.089644
C21	H49	1.091320

Solvation input


CPCM Dielectric	-0.02925496Eh
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	-1968.78777041	Eh
Nuclear Repulsion	2449.77860357	Eh
Electronic Energy	-4418.56637398	Eh
One Electron Energy	-7579.98171615	Eh
Two Electron Energy	3161.41534216	Eh
Potential Energy	-3931.57127730	Eh
Kinetic Energy	1962.78350689	Eh
Virial Ratio	2.00305906
Dispersion correction	-0.027083228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05660	0.86549	-1.19111
y	-12.95503	12.81755	-0.13748
z	9.72506	-7.50438	2.22068
μ [Debye]			6.41475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78777041	Eh
Final Single Point Energy	-1968.81485364
CPCM Dielectric	-0.02925496	Eh
Nuclear Repulsion	2449.77860357	Eh
Dispersion correction	-0.027083228	Eh

Report data

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