piperophos_CONF1326_octanol

Title:	piperophos_CONF1326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366863
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_CONF1326_octanol
S	-0.420036	-1.971829	-0.503310
S	1.771024	-1.189412	-2.807894
P	1.093068	-0.671398	-1.084320
O	-0.159492	0.440405	2.289494
O	0.400019	0.762312	-0.977822
O	2.142716	-0.605034	0.121354
N	-2.162119	0.399927	1.244544
C	-3.218343	-0.278773	0.489182
C	-3.519000	0.512148	-0.784657
C	-3.837945	1.974207	-0.502279
C	-2.721090	2.605389	0.316120
C	-2.433768	1.795766	1.570254
C	-4.453299	-0.518332	1.350209
C	-1.002706	-0.158625	1.627819
C	-0.714907	-1.607126	1.264978
C	0.907791	1.918121	-1.680473
C	3.137551	-1.627666	0.316041
C	2.105829	2.543953	-1.004195
C	4.024895	-1.223013	1.469378
C	1.839676	3.004533	0.419498
C	3.314187	-1.147123	2.811348
H	-2.851498	-1.253789	0.179935
H	-2.645376	0.451366	-1.440902
H	-4.344097	0.028445	-1.312093
H	-3.974151	2.513606	-1.442219
H	-4.784104	2.057613	0.040839
H	-2.979262	3.625753	0.608858
H	-1.809833	2.669530	-0.285760
H	-3.289977	1.843833	2.250118
H	-1.581064	2.205245	2.104362
H	-5.187612	-1.091510	0.782930
H	-4.938672	0.401957	1.674439
H	-4.199976	-1.094871	2.241142
H	-1.539800	-2.268989	1.538705
H	0.153139	-1.925679	1.837948
H	0.069478	2.615490	-1.701795
H	1.138761	1.637651	-2.710874
H	2.644441	-2.583282	0.518921
H	3.721568	-1.736277	-0.600450
H	2.389606	3.400899	-1.622348
H	2.957212	1.858845	-1.034827
H	4.505213	-0.269267	1.236293
H	4.826964	-1.963960	1.518516
H	2.714481	3.509320	0.830274
H	1.007687	3.710367	0.457375
H	1.601143	2.175627	1.084437
H	2.861947	-2.105106	3.074270
H	2.527742	-0.392853	2.818940
H	4.017395	-0.889492	3.603833

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	C15	1.829426
S1	P3	2.078022
S2	P3	1.923193
P3	O6	1.599942
P3	O5	1.595990
O4	C14	1.227868
O5	C16	1.444799
O6	C17	1.439922
N7	C8	1.465201
N7	C14	1.342803
N7	C12	1.458851
C8	H22	1.086676
C8	C13	1.524425
C8	C9	1.529254
C9	H23	1.094336
C9	C10	1.522853
C9	H24	1.092219
C10	H26	1.094144
C10	H25	1.092241
C10	C11	1.521687
C11	C12	1.520163
C11	H27	1.092470
C11	H28	1.093967
C12	H30	1.086300
C12	H29	1.094358
C13	H33	1.091023
C13	H32	1.089791
C13	H31	1.090667
C14	C15	1.520736
C15	H34	1.092446
C15	H35	1.087784
C16	H36	1.090663
C16	C18	1.511394
C16	H37	1.092583
C17	C19	1.510400
C17	H38	1.094312
C17	H39	1.092167
C18	H40	1.094074
C18	H41	1.093236
C18	C20	1.519827
C19	C21	1.520444
C19	H43	1.093038
C19	H42	1.093008
C20	H44	1.090335
C20	H45	1.091715
C20	H46	1.089095
C21	H48	1.089714
C21	H49	1.090370
C21	H47	1.091504

Solvation input


CPCM Dielectric	-0.02966777Eh
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	-1968.78929047	Eh
Nuclear Repulsion	2519.18359092	Eh
Electronic Energy	-4487.97288139	Eh
One Electron Energy	-7718.67671431	Eh
Two Electron Energy	3230.70383292	Eh
Potential Energy	-3931.55931126	Eh
Kinetic Energy	1962.77002079	Eh
Virial Ratio	2.00306672
Dispersion correction	-0.030806777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48037	5.97409	-1.50628
y	16.49443	-16.18099	0.31343
z	15.69014	-14.99668	0.69345
μ [Debye]			4.28955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78929047	Eh
Final Single Point Energy	-1968.82009725
CPCM Dielectric	-0.02966777	Eh
Nuclear Repulsion	2519.18359092	Eh
Dispersion correction	-0.030806777	Eh

Report data

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