piperophos_CONF986_octanol

Title:	piperophos_CONF986_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366794
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_CONF986_octanol
S	-0.401630	1.567223	0.890573
S	1.893199	1.681008	-1.644620
P	1.187871	0.703539	-0.142698
O	-1.744650	0.299046	-2.232185
O	2.164519	0.473962	1.105042
O	0.661210	-0.777122	-0.429795
N	-2.911808	-0.245703	-0.374901
C	-3.419508	0.039063	0.969876
C	-2.997214	-1.080758	1.922931
C	-3.385776	-2.462666	1.413337
C	-2.856875	-2.668582	0.000538
C	-3.304617	-1.541385	-0.918061
C	-4.925671	0.276167	0.955445
C	-2.105756	0.558674	-1.088826
C	-1.599845	1.844973	-0.456737
C	3.249379	1.366419	1.426767
C	1.065675	-1.536831	-1.589442
C	4.577959	0.724175	1.096627
C	2.463850	-2.097417	-1.462670
C	5.733893	1.634664	1.478662
C	2.668263	-2.997653	-0.255599
H	-2.961993	0.957404	1.328438
H	-1.911334	-1.034072	2.047142
H	-3.435364	-0.891100	2.905508
H	-2.991577	-3.229025	2.084051
H	-4.473768	-2.579110	1.419228
H	-3.204176	-3.618571	-0.411551
H	-1.763051	-2.707914	0.013800
H	-4.390990	-1.567727	-1.042615
H	-2.872759	-1.655737	-1.907830
H	-5.258533	0.570719	1.951388
H	-5.497598	-0.606201	0.668427
H	-5.184766	1.082160	0.267515
H	-2.395357	2.453041	-0.023466
H	-1.122553	2.441944	-1.232516
H	3.166092	1.573048	2.494666
H	3.135847	2.314342	0.894984
H	0.328262	-2.336510	-1.662806
H	0.976034	-0.913847	-2.480803
H	4.617064	0.502827	0.027133
H	4.665407	-0.227253	1.626307
H	3.192353	-1.281790	-1.459502
H	2.650690	-2.661454	-2.381007
H	6.690261	1.159087	1.261544
H	5.702032	2.575290	0.926011
H	5.721143	1.873962	2.543479
H	1.959325	-3.827830	-0.252837
H	2.548752	-2.458163	0.683924
H	3.672272	-3.423395	-0.259000

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	2.083294
S1	C15	1.824310
S2	P3	1.925799
P3	O5	1.601063
P3	O6	1.597546
O4	C14	1.226815
O5	C16	1.441148
O6	C17	1.444137
N7	C14	1.344035
N7	C8	1.465359
N7	C12	1.458806
C8	C13	1.524780
C8	H22	1.086847
C8	C9	1.529917
C9	C10	1.523265
C9	H23	1.093958
C9	H24	1.092430
C10	H26	1.094221
C10	H25	1.092042
C10	C11	1.522543
C11	H28	1.094611
C11	H27	1.092206
C11	C12	1.521470
C12	H30	1.085919
C12	H29	1.093807
C13	H32	1.089978
C13	H33	1.090872
C13	H31	1.090624
C14	C15	1.519884
C15	H34	1.091013
C15	H35	1.089043
C16	C18	1.512149
C16	H36	1.090890
C16	H37	1.092813
C17	C19	1.511695
C17	H39	1.091178
C17	H38	1.090251
C18	C20	1.520238
C18	H40	1.092859
C18	H41	1.092439
C19	H42	1.093606
C19	H43	1.093796
C19	C21	1.519615
C20	H46	1.091449
C20	H44	1.089933
C20	H45	1.091428
C21	H49	1.090551
C21	H48	1.089971
C21	H47	1.091693

Solvation input


CPCM Dielectric	-0.02864543Eh
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	-1968.78742530	Eh
Nuclear Repulsion	2470.38082506	Eh
Electronic Energy	-4439.16825036	Eh
One Electron Energy	-7621.12179608	Eh
Two Electron Energy	3181.95354572	Eh
Potential Energy	-3931.56179110	Eh
Kinetic Energy	1962.77436580	Eh
Virial Ratio	2.00306355
Dispersion correction	-0.028386572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02979	-0.91465	-0.88486
y	-17.83056	16.96852	-0.86204
z	10.01410	-7.92480	2.08930
μ [Debye]			6.16945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7874253	Eh
Final Single Point Energy	-1968.81581187
CPCM Dielectric	-0.02864543	Eh
Nuclear Repulsion	2470.38082506	Eh
Dispersion correction	-0.028386572	Eh

Report data

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