piperophos_CONF1537_octanol

Title:	piperophos_CONF1537_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366853
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_CONF1537_octanol
S	-0.340710	-1.812469	-0.032446
S	2.135514	-0.844239	-2.176384
P	1.469087	-0.836407	-0.369184
O	-1.210118	1.169957	-1.976353
O	1.198183	0.590460	0.291045
O	2.366511	-1.547799	0.745880
N	-2.478129	0.759976	-0.150967
C	-3.145167	-0.142352	0.790267
C	-4.659724	0.068466	0.704621
C	-5.062095	1.526726	0.885537
C	-4.294708	2.411565	-0.088140
C	-2.797111	2.171689	0.029293
C	-2.600750	0.022802	2.205739
C	-1.690900	0.378547	-1.172220
C	-1.374481	-1.098235	-1.352146
C	2.105663	1.702639	0.130741
C	3.187774	-2.705553	0.503797
C	1.315345	2.989724	0.168965
C	4.603469	-2.434884	0.960725
C	0.595091	3.239870	1.484755
C	5.297638	-1.317984	0.196851
H	-2.950078	-1.168204	0.486540
H	-5.002856	-0.282341	-0.273450
H	-5.144690	-0.563504	1.452360
H	-6.138192	1.635405	0.734864
H	-4.861619	1.850566	1.911282
H	-4.498903	3.467214	0.102959
H	-4.613947	2.206168	-1.114263
H	-2.446853	2.493255	1.014034
H	-2.252815	2.757253	-0.705115
H	-1.518579	-0.107847	2.223450
H	-3.037458	-0.736433	2.855927
H	-2.830660	0.994938	2.641705
H	-0.856282	-1.218994	-2.302319
H	-2.269783	-1.719998	-1.391855
H	2.640395	1.611945	-0.817351
H	2.837462	1.663540	0.941345
H	2.748421	-3.533294	1.062182
H	3.169937	-2.967076	-0.557004
H	0.609164	3.000386	-0.664761
H	2.026127	3.798218	-0.020498
H	5.154381	-3.370591	0.832563
H	4.609336	-2.222872	2.033185
H	-0.123196	2.452943	1.717967
H	1.299863	3.300689	2.316593
H	0.045858	4.181419	1.451071
H	5.310197	-1.515272	-0.876222
H	6.332407	-1.213468	0.524868
H	4.812349	-0.353308	0.350317

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	2.083616
S1	C15	1.822202
S2	P3	1.926177
P3	O6	1.598379
P3	O5	1.595381
O4	C14	1.226422
O5	C16	1.444354
O6	C17	1.439955
N7	C12	1.458484
N7	C14	1.344684
N7	C8	1.464601
C8	C9	1.531556
C8	C13	1.525525
C8	H22	1.087512
C9	H24	1.092562
C9	H23	1.094271
C9	C10	1.523534
C10	H26	1.094174
C10	H25	1.092016
C10	C11	1.523112
C11	H27	1.092066
C11	C12	1.521226
C11	H28	1.094089
C12	H30	1.085587
C12	H29	1.093526
C13	H32	1.090824
C13	H31	1.090173
C13	H33	1.089942
C14	C15	1.520980
C15	H34	1.089009
C15	H35	1.090748
C16	H36	1.092265
C16	C18	1.510845
C16	H37	1.092766
C17	H39	1.092708
C17	C19	1.512031
C17	H38	1.090862
C18	H41	1.093055
C18	H40	1.092659
C18	C20	1.520737
C19	H43	1.093231
C19	H42	1.093379
C19	C21	1.520802
C20	H45	1.091951
C20	H46	1.090553
C20	H44	1.090678
C21	H49	1.090714
C21	H48	1.090535
C21	H47	1.091131

Solvation input


CPCM Dielectric	-0.03019569Eh
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	-1968.78804440	Eh
Nuclear Repulsion	2462.82258269	Eh
Electronic Energy	-4431.61062710	Eh
One Electron Energy	-7606.11463696	Eh
Two Electron Energy	3174.50400986	Eh
Potential Energy	-3931.56101287	Eh
Kinetic Energy	1962.77296846	Eh
Virial Ratio	2.00306458
Dispersion correction	-0.028727416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62446	6.51384	-1.11062
y	14.42595	-14.89396	-0.46802
z	16.60858	-14.29575	2.31283
μ [Debye]			6.62902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7880444	Eh
Final Single Point Energy	-1968.81677182
CPCM Dielectric	-0.03019569	Eh
Nuclear Repulsion	2462.82258269	Eh
Dispersion correction	-0.028727416	Eh

Report data

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