piperophos_CONF663_octanol

Title:	piperophos_CONF663_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366805
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_CONF663_octanol
S	-0.163003	1.550894	0.669455
S	2.126881	1.008207	-1.806781
P	1.306536	0.346326	-0.194406
O	-1.629486	0.081676	-2.316670
O	2.242306	0.186256	1.095742
O	0.595979	-1.082471	-0.270959
N	-2.887875	-0.062688	-0.445087
C	-3.343251	0.432996	0.856132
C	-3.040902	-0.612388	1.931205
C	-3.597653	-1.987581	1.583578
C	-3.122341	-2.415051	0.201880
C	-3.446667	-1.351678	-0.837053
C	-4.811397	0.841167	0.812541
C	-1.963955	0.526622	-1.223460
C	-1.292933	1.801724	-0.739295
C	3.503028	0.864642	1.247284
C	0.765299	-2.041898	-1.336195
C	3.338711	2.310279	1.662653
C	1.741063	-3.136272	-0.967671
C	4.695576	2.955502	1.900688
C	3.184673	-2.685578	-0.810875
H	-2.778524	1.327828	1.105183
H	-1.954924	-0.680473	2.045424
H	-3.437751	-0.261931	2.886848
H	-3.284373	-2.714033	2.336403
H	-4.691486	-1.973007	1.607815
H	-3.589316	-3.356465	-0.096046
H	-2.041167	-2.585239	0.216213
H	-4.530386	-1.255136	-0.949167
H	-3.055011	-1.626857	-1.811745
H	-5.090157	1.299634	1.762193
H	-5.488289	0.003525	0.645260
H	-4.986024	1.576814	0.026191
H	-2.005495	2.560131	-0.410577
H	-0.729478	2.224851	-1.569479
H	4.074973	0.789011	0.319492
H	4.033284	0.298593	2.013525
H	-0.226236	-2.460031	-1.506998
H	1.076510	-1.530725	-2.249854
H	2.733064	2.364918	2.570599
H	2.802998	2.861741	0.885516
H	1.676696	-3.876383	-1.770569
H	1.399709	-3.643450	-0.061355
H	5.310697	2.938826	0.999184
H	4.583248	3.997286	2.200506
H	5.250164	2.444701	2.689945
H	3.533013	-2.144051	-1.691851
H	3.840052	-3.546460	-0.673541
H	3.324232	-2.040650	0.056501

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	1.823248
S2	P3	1.926345
P3	O5	1.601802
P3	O6	1.597565
O4	C14	1.226766
O5	C16	1.439650
O6	C17	1.443571
N7	C14	1.344165
N7	C8	1.465005
N7	C12	1.458554
C8	C13	1.524453
C8	H22	1.087045
C8	C9	1.529714
C9	C10	1.523802
C9	H23	1.094089
C9	H24	1.092503
C10	H25	1.092073
C10	H26	1.094199
C10	C11	1.522413
C11	H28	1.094581
C11	C12	1.521621
C11	H27	1.092285
C12	H29	1.093772
C12	H30	1.085883
C13	H33	1.090879
C13	H31	1.090751
C13	H32	1.089867
C14	C15	1.520056
C15	H35	1.088909
C15	H34	1.091321
C16	C18	1.513076
C16	H36	1.092538
C16	H37	1.090279
C17	H38	1.089564
C17	C19	1.511813
C17	H39	1.092210
C18	H40	1.092776
C18	C20	1.521202
C18	H41	1.093179
C19	C21	1.520434
C19	H42	1.093870
C19	H43	1.093234
C20	H45	1.089873
C20	H46	1.091518
C20	H44	1.091495
C21	H48	1.090642
C21	H47	1.091197
C21	H49	1.089839

Solvation input


CPCM Dielectric	-0.02827815Eh
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	-1968.78637957	Eh
Nuclear Repulsion	2480.91439041	Eh
Electronic Energy	-4449.70076997	Eh
One Electron Energy	-7642.19029597	Eh
Two Electron Energy	3192.48952600	Eh
Potential Energy	-3931.55290288	Eh
Kinetic Energy	1962.76652331	Eh
Virial Ratio	2.00306703
Dispersion correction	-0.028735067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43912	3.31709	-1.12203
y	-9.97736	9.56629	-0.41107
z	11.72349	-9.55811	2.16539
μ [Debye]			6.28643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78637957	Eh
Final Single Point Energy	-1968.81511463
CPCM Dielectric	-0.02827815	Eh
Nuclear Repulsion	2480.91439041	Eh
Dispersion correction	-0.028735067	Eh

Report data

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