piperophos_CONF1508_water

Title:	piperophos_CONF1508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366757
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_CONF1508_water
S	-0.380532	1.627831	-1.244820
S	2.330546	0.290456	-2.503571
P	1.225855	0.346838	-0.928820
O	-0.734854	0.346606	2.196943
O	1.899142	0.821569	0.445162
O	0.538521	-1.021445	-0.474845
N	-2.347890	-0.259197	0.734139
C	-3.250076	0.011444	-0.389694
C	-4.697287	-0.085286	0.102198
C	-4.993628	-1.407556	0.798579
C	-3.987073	-1.658673	1.913861
C	-2.562617	-1.542010	1.394744
C	-2.975281	-0.902039	-1.578965
C	-1.395529	0.569722	1.182130
C	-1.097768	1.850639	0.422829
C	2.848553	1.907600	0.478186
C	1.194375	-2.302770	-0.606624
C	4.262228	1.373790	0.546341
C	2.233570	-2.548010	0.463979
C	5.269457	2.508435	0.645465
C	1.685252	-2.507614	1.881415
H	-3.091368	1.035201	-0.720022
H	-4.887076	0.740072	0.794274
H	-5.363930	0.060787	-0.750297
H	-6.009471	-1.396264	1.198013
H	-4.955280	-2.230071	0.078744
H	-4.123926	-2.652900	2.343298
H	-4.136670	-0.938548	2.723358
H	-2.359188	-2.342942	0.677988
H	-1.844498	-1.654910	2.201358
H	-1.937092	-0.828832	-1.898767
H	-3.602842	-0.598101	-2.417145
H	-3.191963	-1.949591	-1.372082
H	-0.411575	2.444354	1.021962
H	-1.989530	2.457856	0.259528
H	2.604252	2.490569	1.366440
H	2.717819	2.559600	-0.389952
H	0.386114	-3.030109	-0.536059
H	1.631788	-2.378606	-1.604053
H	4.464652	0.771306	-0.341772
H	4.357539	0.713632	1.411937
H	3.064747	-1.846662	0.351734
H	2.649381	-3.537696	0.258458
H	6.286652	2.119934	0.688058
H	5.208076	3.174669	-0.216564
H	5.108467	3.109552	1.541741
H	1.321996	-1.517976	2.155723
H	2.458018	-2.778872	2.600880
H	0.858970	-3.210689	2.004571

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	2.078768
S1	C15	1.828968
S2	P3	1.924412
P3	O5	1.602034
P3	O6	1.597097
O4	C14	1.231307
O5	C16	1.442891
O6	C17	1.445442
N7	C14	1.339699
N7	C8	1.466352
N7	C12	1.458806
C8	H22	1.087374
C8	C9	1.531579
C8	C13	1.524575
C9	H24	1.092016
C9	H23	1.093712
C9	C10	1.523536
C10	H25	1.091610
C10	H26	1.093693
C10	C11	1.523177
C11	C12	1.520581
C11	H28	1.093730
C11	H27	1.091619
C12	H30	1.085849
C12	H29	1.093899
C13	H32	1.090301
C13	H31	1.088792
C13	H33	1.089549
C14	C15	1.518535
C15	H34	1.087345
C15	H35	1.091155
C16	C18	1.512638
C16	H37	1.093553
C16	H36	1.090198
C17	H39	1.091763
C17	H38	1.089627
C17	C19	1.512038
C18	H41	1.092771
C18	C20	1.520446
C18	H40	1.092111
C19	H42	1.093318
C19	C21	1.520332
C19	H43	1.092985
C20	H46	1.091132
C20	H44	1.089694
C20	H45	1.091205
C21	H48	1.090128
C21	H47	1.089304
C21	H49	1.091890

Solvation input


CPCM Dielectric	-0.03784140Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77431499	Eh
Nuclear Repulsion	2492.86137917	Eh
Electronic Energy	-4461.63569416	Eh
One Electron Energy	-7666.27955359	Eh
Two Electron Energy	3204.64385943	Eh
Potential Energy	-3931.55926455	Eh
Kinetic Energy	1962.78494957	Eh
Virial Ratio	2.00305146
Dispersion correction	-0.029687787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65446	3.94283	-1.71163
y	-11.08859	10.80510	-0.28349
z	13.81329	-13.61173	0.20156
μ [Debye]			4.43956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77431499	Eh
Final Single Point Energy	-1968.80400277
CPCM Dielectric	-0.0378414	Eh
Nuclear Repulsion	2492.86137917	Eh
Dispersion correction	-0.029687787	Eh

Report data

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