piperophos_CONF951_octanol

Title:	piperophos_CONF951_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366799
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_CONF951_octanol
S	-0.465310	1.711517	0.570656
S	1.887248	1.340780	-1.875662
P	1.217602	0.729414	-0.177719
O	-1.538914	-0.316022	-2.194968
O	2.177637	0.888661	1.091624
O	0.810490	-0.810174	-0.069268
N	-2.860599	-0.399527	-0.364306
C	-3.541144	0.232731	0.768088
C	-3.287956	-0.576576	2.040517
C	-3.621798	-2.052926	1.875159
C	-2.888587	-2.621114	0.668811
C	-3.183660	-1.805260	-0.579938
C	-5.022232	0.440853	0.470944
C	-2.007108	0.220893	-1.196851
C	-1.573529	1.641702	-0.876744
C	2.974577	2.075776	1.289444
C	1.307590	-1.814065	-0.976581
C	4.420505	1.830611	0.922462
C	2.714864	-2.254059	-0.637756
C	5.076819	0.708168	1.710756
C	3.155877	-3.381340	-1.560207
H	-3.109703	1.217669	0.927794
H	-2.232227	-0.473516	2.308267
H	-3.864529	-0.135259	2.856710
H	-3.348071	-2.597572	2.781204
H	-4.700207	-2.188174	1.747741
H	-3.177315	-3.658902	0.488616
H	-1.809459	-2.616453	0.852205
H	-4.239590	-1.900945	-0.850760
H	-2.608275	-2.173031	-1.424266
H	-5.569520	-0.493012	0.341785
H	-5.155757	1.034167	-0.434980
H	-5.490181	0.982926	1.293598
H	-2.400617	2.316131	-0.653988
H	-1.047798	2.044767	-1.741182
H	2.874499	2.324960	2.346890
H	2.568552	2.911660	0.714124
H	0.606110	-2.643379	-0.883716
H	1.251933	-1.441785	-2.001959
H	4.950021	2.769833	1.105370
H	4.496659	1.639222	-0.150529
H	2.757633	-2.583025	0.403456
H	3.401997	-1.409110	-0.737856
H	4.612357	-0.258229	1.510906
H	6.131557	0.619639	1.448170
H	5.020574	0.888368	2.786209
H	4.168189	-3.707064	-1.321201
H	3.150394	-3.068572	-2.605860
H	2.501809	-4.250641	-1.471437

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	2.087291
S1	C15	1.824278
S2	P3	1.924891
P3	O5	1.599456
P3	O6	1.596193
O4	C14	1.226263
O5	C16	1.443429
O6	C17	1.441569
N7	C8	1.464653
N7	C14	1.344061
N7	C12	1.458407
C8	H22	1.087083
C8	C13	1.524871
C8	C9	1.529104
C9	H23	1.094018
C9	C10	1.522630
C9	H24	1.092414
C10	H25	1.092009
C10	H26	1.094300
C10	C11	1.521746
C11	H28	1.094611
C11	H27	1.092171
C11	C12	1.520546
C12	H29	1.094298
C12	H30	1.085916
C13	H32	1.091123
C13	H33	1.090678
C13	H31	1.090096
C14	C15	1.519591
C15	H35	1.089086
C15	H34	1.090206
C16	H36	1.091009
C16	H37	1.092955
C16	C18	1.511784
C17	H38	1.090165
C17	H39	1.092287
C17	C19	1.512884
C18	H41	1.092584
C18	H40	1.093609
C18	C20	1.520537
C19	H42	1.092781
C19	H43	1.093668
C19	C21	1.521897
C20	H45	1.090532
C20	H46	1.091895
C20	H44	1.090682
C21	H48	1.091441
C21	H47	1.089952
C21	H49	1.091499

Solvation input


CPCM Dielectric	-0.02899052Eh
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	-1968.78759721	Eh
Nuclear Repulsion	2459.27008703	Eh
Electronic Energy	-4428.05768424	Eh
One Electron Energy	-7599.01575099	Eh
Two Electron Energy	3170.95806675	Eh
Potential Energy	-3931.57109007	Eh
Kinetic Energy	1962.78349286	Eh
Virial Ratio	2.00305897
Dispersion correction	-0.027592654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39595	0.24485	-1.15111
y	-16.96486	16.81997	-0.14489
z	10.25270	-8.09189	2.16080
μ [Debye]			6.23394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78759721	Eh
Final Single Point Energy	-1968.81518986
CPCM Dielectric	-0.02899052	Eh
Nuclear Repulsion	2459.27008703	Eh
Dispersion correction	-0.027592654	Eh

Report data

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