piperophos_CONF1354_octanol

Title:	piperophos_CONF1354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366861
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_CONF1354_octanol
S	-0.280665	-1.748458	-0.370345
S	1.980490	-0.027337	-2.265276
P	1.353152	-0.448924	-0.496467
O	-1.502340	1.362287	-1.881473
O	0.929204	0.767106	0.442611
O	2.359768	-1.227783	0.474248
N	-2.646529	0.601285	-0.088667
C	-3.196795	-0.473007	0.740641
C	-4.726558	-0.400264	0.709771
C	-5.258383	0.978297	1.082543
C	-4.602324	2.050505	0.222788
C	-3.086217	1.941511	0.282250
C	-2.625523	-0.435040	2.153702
C	-1.872933	0.430769	-1.175064
C	-1.424552	-0.972214	-1.557291
C	1.133748	2.165761	0.153572
C	3.154291	-2.335509	0.010327
C	2.304110	2.733831	0.923886
C	4.097231	-2.751762	1.114415
C	3.665212	2.212654	0.491236
C	5.090869	-1.673805	1.518461
H	-2.913346	-1.428111	0.305391
H	-5.064549	-0.656763	-0.299029
H	-5.128612	-1.164625	1.378919
H	-6.343255	1.002172	0.959740
H	-5.065252	1.186288	2.139186
H	-4.898790	3.048499	0.553118
H	-4.927922	1.949259	-0.817044
H	-2.734231	2.162939	1.293969
H	-2.620132	2.664894	-0.379978
H	-2.948535	0.435829	2.724104
H	-1.535678	-0.436491	2.129203
H	-2.948012	-1.320810	2.702355
H	-0.933313	-0.914784	-2.527301
H	-2.259248	-1.667876	-1.657930
H	0.207295	2.658523	0.447737
H	1.266109	2.309102	-0.920830
H	2.496664	-3.164326	-0.265609
H	3.711389	-2.033338	-0.880230
H	2.154227	2.569276	1.994183
H	2.265125	3.816767	0.775570
H	4.633625	-3.629380	0.744719
H	3.524106	-3.087991	1.982370
H	3.831345	2.367734	-0.575653
H	4.460577	2.731308	1.027815
H	3.785889	1.148804	0.696110
H	4.600588	-0.816534	1.980483
H	5.657173	-1.311254	0.658263
H	5.808022	-2.062294	2.242329

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	2.091424
S1	C15	1.822052
S2	P3	1.923532
P3	O6	1.600683
P3	O5	1.593841
O4	C14	1.226409
O5	C16	1.442781
O6	C17	1.439981
N7	C12	1.458462
N7	C14	1.344539
N7	C8	1.464462
C8	C9	1.531803
C8	C13	1.524642
C8	H22	1.087203
C9	H24	1.092545
C9	H23	1.094398
C9	C10	1.523886
C10	H26	1.094100
C10	H25	1.092061
C10	C11	1.522899
C11	C12	1.521182
C11	H28	1.094310
C11	H27	1.092246
C12	H29	1.093846
C12	H30	1.085847
C13	H31	1.090004
C13	H33	1.090691
C13	H32	1.090121
C14	C15	1.521678
C15	H34	1.088822
C15	H35	1.091234
C16	H37	1.091973
C16	H36	1.089799
C16	C18	1.511898
C17	H39	1.093050
C17	H38	1.093413
C17	C19	1.510435
C18	C20	1.520332
C18	H41	1.093740
C18	H40	1.093197
C19	H42	1.092981
C19	H43	1.093100
C19	C21	1.520711
C20	H45	1.090653
C20	H46	1.090098
C20	H44	1.090826
C21	H47	1.090300
C21	H49	1.090512
C21	H48	1.091826

Solvation input


CPCM Dielectric	-0.02881104Eh
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	-1968.78694334	Eh
Nuclear Repulsion	2456.22581247	Eh
Electronic Energy	-4425.01275581	Eh
One Electron Energy	-7592.78012363	Eh
Two Electron Energy	3167.76736782	Eh
Potential Energy	-3931.56002051	Eh
Kinetic Energy	1962.77307717	Eh
Virial Ratio	2.00306396
Dispersion correction	-0.028076535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88393	1.55160	-1.33233
y	6.42461	-7.32770	-0.90309
z	19.06075	-16.94323	2.11752
μ [Debye]			6.76068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78694334	Eh
Final Single Point Energy	-1968.81501987
CPCM Dielectric	-0.02881104	Eh
Nuclear Repulsion	2456.22581247	Eh
Dispersion correction	-0.028076535	Eh

Report data

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