piperophos_CONF949_octanol

Title:	piperophos_CONF949_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366800
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_CONF949_octanol
S	-0.134891	-1.748139	0.135171
S	2.308990	-0.447826	-1.912526
P	1.473636	-0.457853	-0.178117
O	-1.343936	0.966784	-2.027869
O	0.843153	0.933742	0.301703
O	2.362409	-0.929352	1.061827
N	-2.600237	0.538723	-0.200677
C	-3.139761	-0.357143	0.824520
C	-4.669162	-0.348620	0.749742
C	-5.253634	1.057226	0.810023
C	-4.609952	1.944709	-0.246776
C	-3.093551	1.909781	-0.136464
C	-2.610581	-0.001582	2.209070
C	-1.739445	0.184446	-1.169739
C	-1.234170	-1.249696	-1.230701
C	1.256883	2.211395	-0.214663
C	3.739868	-1.349272	1.009261
C	2.567616	2.677144	0.379602
C	3.867667	-2.840353	1.222728
C	2.898301	4.082107	-0.099562
C	3.313677	-3.693205	0.092138
H	-2.815200	-1.371360	0.604015
H	-4.972421	-0.825830	-0.187138
H	-5.064011	-0.967467	1.558793
H	-6.335202	1.014902	0.665401
H	-5.093671	1.492526	1.800757
H	-4.948044	2.978291	-0.144220
H	-4.904774	1.611173	-1.246459
H	-2.775310	2.359723	0.808616
H	-2.634960	2.489378	-0.931754
H	-1.520866	0.023963	2.211581
H	-2.928297	-0.757720	2.928096
H	-2.969739	0.961845	2.570770
H	-0.697660	-1.373586	-2.170232
H	-2.046514	-1.978831	-1.226884
H	0.445900	2.891521	0.046394
H	1.317740	2.165192	-1.304119
H	4.186536	-1.049825	0.058430
H	4.244710	-0.800974	1.805109
H	3.369832	1.992000	0.091360
H	2.504630	2.657459	1.470216
H	3.399163	-3.114525	2.171571
H	4.935772	-3.041994	1.342661
H	2.971347	4.126970	-1.187427
H	2.136523	4.799463	0.210462
H	3.851274	4.419346	0.307268
H	3.784667	-3.448342	-0.860685
H	2.236588	-3.572219	-0.028827
H	3.496058	-4.750701	0.286534

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	2.085748
S1	C15	1.822763
S2	P3	1.925121
P3	O6	1.596775
P3	O5	1.601335
O4	C14	1.226730
O5	C16	1.438820
O6	C17	1.441003
N7	C12	1.458521
N7	C14	1.343710
N7	C8	1.464476
C8	C9	1.531252
C8	C13	1.524281
C8	H22	1.087473
C9	H24	1.092447
C9	H23	1.094276
C9	C10	1.523694
C10	H26	1.093905
C10	H25	1.092015
C10	C11	1.522753
C11	C12	1.520809
C11	H27	1.092298
C11	H28	1.094318
C12	H29	1.094030
C12	H30	1.085691
C13	H32	1.090728
C13	H31	1.090017
C13	H33	1.089960
C14	C15	1.521770
C15	H34	1.088995
C15	H35	1.091584
C16	H37	1.092132
C16	H36	1.090145
C16	C18	1.512645
C17	C19	1.511696
C17	H39	1.090353
C17	H38	1.092365
C18	H40	1.093644
C18	H41	1.092609
C18	C20	1.520813
C19	H43	1.093568
C19	H42	1.093147
C19	C21	1.520689
C20	H44	1.091237
C20	H46	1.089678
C20	H45	1.091339
C21	H49	1.090573
C21	H48	1.090592
C21	H47	1.090716

Solvation input


CPCM Dielectric	-0.02889384Eh
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	-1968.78634495	Eh
Nuclear Repulsion	2455.96282899	Eh
Electronic Energy	-4424.74917394	Eh
One Electron Energy	-7592.39657223	Eh
Two Electron Energy	3167.64739829	Eh
Potential Energy	-3931.56807258	Eh
Kinetic Energy	1962.78172763	Eh
Virial Ratio	2.00305924
Dispersion correction	-0.027727329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.57351	6.55073	-1.02279
y	8.99234	-9.14994	-0.15760
z	12.11711	-9.88255	2.23456
μ [Debye]			6.25932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78634495	Eh
Final Single Point Energy	-1968.81407228
CPCM Dielectric	-0.02889384	Eh
Nuclear Repulsion	2455.96282899	Eh
Dispersion correction	-0.027727329	Eh

Report data

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