piperophos_CONF1612_octanol

Title:	piperophos_CONF1612_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366847
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_CONF1612_octanol
S	-0.200381	-1.656906	0.206716
S	2.184680	-0.752276	-2.069544
P	1.547132	-0.620811	-0.257376
O	-1.247495	1.031511	-2.023513
O	1.224559	0.842126	0.288901
O	2.500090	-1.196864	0.892849
N	-2.516252	0.725044	-0.178056
C	-3.133435	-0.121337	0.846587
C	-4.657191	-0.030408	0.725744
C	-5.164792	1.405942	0.747450
C	-4.443346	2.238567	-0.304000
C	-2.934782	2.121888	-0.146577
C	-2.624530	0.226247	2.240392
C	-1.692221	0.294965	-1.149321
C	-1.282744	-1.169413	-1.176128
C	2.025959	1.998702	-0.038268
C	3.185865	-2.457550	0.750091
C	1.129553	3.209953	-0.129458
C	4.655462	-2.245725	0.466292
C	0.399314	3.545428	1.160990
C	5.391527	-3.575983	0.417987
H	-2.860287	-1.155802	0.653194
H	-4.957902	-0.505320	-0.213145
H	-5.109181	-0.614093	1.531157
H	-6.242630	1.420614	0.572500
H	-5.008694	1.848540	1.735759
H	-4.727038	3.290719	-0.227706
H	-4.727204	1.904190	-1.306715
H	-2.623933	2.566192	0.802949
H	-2.420591	2.666099	-0.932977
H	-1.536588	0.170123	2.281112
H	-3.020603	-0.489360	2.962108
H	-2.923499	1.220522	2.572253
H	-0.758435	-1.358680	-2.111763
H	-2.133863	-1.850902	-1.138943
H	2.543389	1.835667	-0.986199
H	2.778273	2.116714	0.744799
H	3.041481	-2.983271	1.694873
H	2.724892	-3.062204	-0.036252
H	0.419643	3.071249	-0.948070
H	1.769342	4.047959	-0.419107
H	5.088034	-1.608240	1.241457
H	4.769682	-1.719463	-0.484063
H	-0.213049	4.438897	1.036146
H	-0.263109	2.740648	1.480555
H	1.100647	3.739259	1.974571
H	4.986858	-4.230522	-0.356140
H	5.323259	-4.106982	1.368954
H	6.448950	-3.427832	0.200084

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	2.083909
S1	C15	1.822475
S2	P3	1.925540
P3	O5	1.594571
P3	O6	1.600932
O4	C14	1.226578
O5	C16	1.444628
O6	C17	1.442219
N7	C12	1.458537
N7	C14	1.344377
N7	C8	1.465322
C8	C9	1.531242
C8	C13	1.523972
C8	H22	1.087257
C9	H24	1.092554
C9	H23	1.094295
C9	C10	1.523559
C10	H26	1.094081
C10	H25	1.092043
C10	C11	1.522923
C11	C12	1.521237
C11	H27	1.092395
C11	H28	1.094450
C12	H29	1.093450
C12	H30	1.085810
C13	H32	1.090798
C13	H31	1.090149
C13	H33	1.089999
C14	C15	1.520787
C15	H34	1.089098
C15	H35	1.090969
C16	H37	1.092290
C16	H36	1.092194
C16	C18	1.509632
C17	C19	1.511664
C17	H38	1.090799
C17	H39	1.093818
C18	H40	1.092399
C18	H41	1.093380
C18	C20	1.520213
C19	H42	1.092880
C19	H43	1.092324
C19	C21	1.521089
C20	H45	1.090228
C20	H46	1.091491
C20	H44	1.090349
C21	H47	1.091536
C21	H49	1.089759
C21	H48	1.091311

Solvation input


CPCM Dielectric	-0.02988132Eh
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	-1968.78771877	Eh
Nuclear Repulsion	2444.33219995	Eh
Electronic Energy	-4413.11991872	Eh
One Electron Energy	-7569.09627261	Eh
Two Electron Energy	3155.97635389	Eh
Potential Energy	-3931.56555044	Eh
Kinetic Energy	1962.77783168	Eh
Virial Ratio	2.00306193
Dispersion correction	-0.027739152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24076	7.99177	-1.24899
y	9.99316	-10.39387	-0.40072
z	14.32572	-12.07841	2.24731
μ [Debye]			6.61404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78771877	Eh
Final Single Point Energy	-1968.81545792
CPCM Dielectric	-0.02988132	Eh
Nuclear Repulsion	2444.33219995	Eh
Dispersion correction	-0.027739152	Eh

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