piperophos_CONF607_octanol

Title:	piperophos_CONF607_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366806
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_CONF607_octanol
S	-0.128921	-1.720874	0.122646
S	2.274812	-0.375021	-1.925791
P	1.445721	-0.389954	-0.189377
O	-1.374813	0.962827	-2.054050
O	0.794299	0.982387	0.306841
O	2.375235	-0.792122	1.050041
N	-2.603965	0.538114	-0.207301
C	-3.142816	-0.359639	0.816454
C	-4.672331	-0.351647	0.739430
C	-5.257781	1.054024	0.802763
C	-4.612815	1.945900	-0.249991
C	-3.096406	1.909203	-0.138463
C	-2.615587	-0.005849	2.202360
C	-1.755106	0.183153	-1.186829
C	-1.239545	-1.247645	-1.244152
C	1.194410	2.271268	-0.195469
C	3.555738	-1.606597	0.926334
C	2.515025	2.734481	0.379241
C	3.237416	-3.078397	0.776084
C	2.822375	4.152404	-0.078160
C	4.515444	-3.903527	0.766243
H	-2.817051	-1.373285	0.594831
H	-4.973976	-0.826555	-0.199194
H	-5.068375	-0.972910	1.546120
H	-6.339087	1.011596	0.656125
H	-5.099972	1.486095	1.795284
H	-4.950542	2.979026	-0.142891
H	-4.906902	1.617013	-1.251379
H	-2.778685	2.354626	0.808919
H	-2.636090	2.492448	-0.930072
H	-1.525950	0.024000	2.205366
H	-2.930466	-0.765275	2.919169
H	-2.978471	0.955139	2.566893
H	-0.705225	-1.372010	-2.184919
H	-2.044686	-1.984379	-1.231093
H	0.384783	2.942360	0.093049
H	1.232563	2.243363	-1.286794
H	4.159629	-1.249861	0.088301
H	4.115793	-1.423918	1.843625
H	3.315469	2.062323	0.058123
H	2.477322	2.692168	1.470400
H	2.684930	-3.247736	-0.151962
H	2.591981	-3.399766	1.597221
H	3.785999	4.486355	0.306127
H	2.860843	4.222561	-1.166728
H	2.066537	4.857590	0.272151
H	5.081078	-3.777060	1.691158
H	5.167803	-3.622967	-0.062589
H	4.290724	-4.964812	0.661365

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	2.085235
S1	C15	1.823614
S2	P3	1.924253
P3	O6	1.600591
P3	O5	1.598093
O4	C14	1.226616
O5	C16	1.440006
O6	C17	1.439535
N7	C12	1.458466
N7	C14	1.343888
N7	C8	1.464375
C8	C9	1.531474
C8	C13	1.524426
C8	H22	1.087528
C9	H24	1.092505
C9	H23	1.094323
C9	C10	1.524032
C10	H26	1.093932
C10	H25	1.092028
C10	C11	1.523061
C11	C12	1.520948
C11	H27	1.092190
C11	H28	1.094272
C12	H29	1.094021
C12	H30	1.085684
C13	H32	1.090730
C13	H31	1.090050
C13	H33	1.089985
C14	C15	1.521930
C15	H34	1.089040
C15	H35	1.091421
C16	H36	1.090460
C16	H37	1.092348
C16	C18	1.512905
C17	C19	1.513307
C17	H39	1.090163
C17	H38	1.092815
C18	H41	1.092630
C18	C20	1.521245
C18	H40	1.093446
C19	H43	1.092763
C19	H42	1.093246
C19	C21	1.521280
C20	H45	1.091505
C20	H44	1.089849
C20	H46	1.091465
C21	H49	1.089874
C21	H48	1.091443
C21	H47	1.091514

Solvation input


CPCM Dielectric	-0.02893134Eh
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	-1968.78747483	Eh
Nuclear Repulsion	2445.05031205	Eh
Electronic Energy	-4413.83778687	Eh
One Electron Energy	-7570.48464003	Eh
Two Electron Energy	3156.64685315	Eh
Potential Energy	-3931.56704181	Eh
Kinetic Energy	1962.77956698	Eh
Virial Ratio	2.00306092
Dispersion correction	-0.027062321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.36084	5.17135	-1.18948
y	7.51359	-7.94310	-0.42951
z	12.94893	-10.76038	2.18855
μ [Debye]			6.42483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78747483	Eh
Final Single Point Energy	-1968.81453715
CPCM Dielectric	-0.02893134	Eh
Nuclear Repulsion	2445.05031205	Eh
Dispersion correction	-0.027062321	Eh

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