piperophos_CONF1513_octanol

Title:	piperophos_CONF1513_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366854
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_CONF1513_octanol
S	-0.526755	1.822688	0.150642
S	1.999335	1.172534	-2.047314
P	1.273318	0.869213	-0.289142
O	-1.368663	-0.829339	-2.171212
O	2.158055	1.352637	0.951794
O	0.960637	-0.643809	0.113946
N	-2.698961	-0.617914	-0.354397
C	-3.470422	0.196224	0.589642
C	-3.202249	-0.272886	2.019900
C	-3.414607	-1.770207	2.196141
C	-2.592129	-2.535355	1.169295
C	-2.902930	-2.057887	-0.241662
C	-4.951615	0.200460	0.226882
C	-1.883064	-0.130329	-1.305198
C	-1.544456	1.351524	-1.290085
C	2.942155	2.561384	0.953683
C	1.905389	-1.705092	-0.146111
C	4.332661	2.257571	1.461637
C	1.154944	-2.967004	-0.502267
C	5.113317	1.296449	0.579012
C	2.125532	-4.108647	-0.764893
H	-3.128998	1.226053	0.521006
H	-2.167820	-0.023793	2.274633
H	-3.840225	0.294741	2.701270
H	-3.136930	-2.067552	3.209504
H	-4.473253	-2.022974	2.081287
H	-2.789806	-3.607792	1.230280
H	-1.525073	-2.395846	1.368956
H	-3.937346	-2.303566	-0.500555
H	-2.270818	-2.562436	-0.966437
H	-5.098748	0.551671	-0.795602
H	-5.490710	0.878096	0.890291
H	-5.418813	-0.780858	0.312945
H	-2.421187	1.999424	-1.260230
H	-0.995588	1.590222	-2.199885
H	2.435216	3.278448	1.601485
H	2.985283	2.985048	-0.052939
H	2.575064	-1.420429	-0.961799
H	2.506807	-1.845970	0.754541
H	4.275589	1.875404	2.484514
H	4.856892	3.215203	1.522919
H	0.543409	-2.787591	-1.389463
H	0.475222	-3.235141	0.311149
H	5.189082	1.667024	-0.444549
H	6.127641	1.164091	0.956747
H	4.652303	0.308669	0.540362
H	1.590545	-5.025484	-1.012239
H	2.747595	-4.317309	0.108046
H	2.790933	-3.881735	-1.600164

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	2.083936
S1	C15	1.825762
S2	P3	1.926207
P3	O5	1.598868
P3	O6	1.596711
O4	C14	1.226052
O5	C16	1.440793
O6	C17	1.444475
N7	C12	1.458710
N7	C14	1.344414
N7	C8	1.466009
C8	C9	1.528927
C8	C13	1.524974
C8	H22	1.087120
C9	H23	1.094066
C9	H24	1.092465
C9	C10	1.522540
C10	C11	1.521951
C10	H25	1.091981
C10	H26	1.094447
C11	H28	1.094503
C11	H27	1.092207
C11	C12	1.521635
C12	H29	1.094258
C12	H30	1.086018
C13	H32	1.090837
C13	H31	1.091087
C13	H33	1.090260
C14	C15	1.520122
C15	H35	1.089022
C15	H34	1.090561
C16	C18	1.511233
C16	H36	1.091245
C16	H37	1.092995
C17	H39	1.092119
C17	C19	1.510774
C17	H38	1.093089
C18	H41	1.093450
C18	H40	1.093429
C18	C20	1.520594
C19	C21	1.521303
C19	H42	1.092374
C19	H43	1.093419
C20	H44	1.091212
C20	H45	1.090438
C20	H46	1.090751
C21	H49	1.091753
C21	H47	1.089946
C21	H48	1.092028

Solvation input


CPCM Dielectric	-0.03048095Eh
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	-1968.78792361	Eh
Nuclear Repulsion	2460.64966271	Eh
Electronic Energy	-4429.43758632	Eh
One Electron Energy	-7601.81369303	Eh
Two Electron Energy	3172.37610671	Eh
Potential Energy	-3931.55371795	Eh
Kinetic Energy	1962.76579434	Eh
Virial Ratio	2.00306819
Dispersion correction	-0.027951759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72708	2.61744	-1.10964
y	-17.24016	17.44363	0.20347
z	12.78199	-10.34799	2.43401
μ [Debye]			6.81898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78792361	Eh
Final Single Point Energy	-1968.81587537
CPCM Dielectric	-0.03048095	Eh
Nuclear Repulsion	2460.64966271	Eh
Dispersion correction	-0.027951759	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License