piperophos_CONF964_octanol

Title:	piperophos_CONF964_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366796
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_CONF964_octanol
S	-0.374181	1.627699	0.615188
S	1.968330	1.177350	-1.839833
P	1.238025	0.557272	-0.169684
O	-1.562134	-0.232187	-2.231608
O	2.210924	0.587196	1.100623
O	0.708140	-0.946660	-0.119253
N	-2.866207	-0.323887	-0.388159
C	-3.519608	0.305231	0.761800
C	-3.331797	-0.562919	2.007090
C	-3.741835	-2.012321	1.784869
C	-3.019597	-2.574756	0.569727
C	-3.259581	-1.703220	-0.653133
C	-4.982070	0.613711	0.460118
C	-1.992406	0.286339	-1.207307
C	-1.481336	1.668467	-0.834695
C	3.037926	1.733523	1.384906
C	1.181634	-1.971267	-1.015508
C	4.486548	1.448514	1.058840
C	2.540034	-2.505023	-0.616043
C	5.361048	2.640795	1.416791
C	2.953448	-3.650926	-1.527727
H	-3.030557	1.254975	0.962859
H	-2.276585	-0.528495	2.293764
H	-3.896587	-0.119808	2.830462
H	-3.513485	-2.602095	2.675086
H	-4.823600	-2.085988	1.636119
H	-3.354289	-3.590902	0.350317
H	-1.944144	-2.628262	0.766707
H	-4.316674	-1.734944	-0.934532
H	-2.695845	-2.072288	-1.504640
H	-5.582838	-0.280599	0.294011
H	-5.069882	1.244419	-0.425799
H	-5.425230	1.154478	1.297282
H	-2.272193	2.377092	-0.586421
H	-0.934985	2.075057	-1.684525
H	2.908572	1.941270	2.448145
H	2.686547	2.611165	0.834671
H	0.424778	-2.754325	-0.965419
H	1.197280	-1.585763	-2.037432
H	4.581177	1.221307	-0.005325
H	4.816375	0.563036	1.607851
H	2.510606	-2.843655	0.422354
H	3.284677	-1.706237	-0.671815
H	5.308180	2.872462	2.482011
H	6.405503	2.444446	1.175769
H	5.061335	3.535623	0.868469
H	3.932370	-4.038470	-1.246288
H	3.014538	-3.331761	-2.569562
H	2.245098	-4.479595	-1.476189

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	2.088312
S1	C15	1.824723
S2	P3	1.925419
P3	O6	1.595347
P3	O5	1.600346
O4	C14	1.226049
O5	C16	1.441810
O6	C17	1.441280
N7	C12	1.458600
N7	C8	1.464626
N7	C14	1.344213
C8	H22	1.087019
C8	C13	1.524784
C8	C9	1.529609
C9	H23	1.094002
C9	C10	1.522590
C9	H24	1.092372
C10	H25	1.092000
C10	H26	1.094426
C10	C11	1.521358
C11	H28	1.094652
C11	H27	1.092114
C11	C12	1.520708
C12	H29	1.094366
C12	H30	1.085852
C13	H31	1.090094
C13	H32	1.091033
C13	H33	1.090717
C14	C15	1.519970
C15	H35	1.089048
C15	H34	1.090525
C16	H36	1.091040
C16	C18	1.511971
C16	H37	1.093838
C17	H38	1.090193
C17	H39	1.092331
C17	C19	1.513182
C18	H41	1.092827
C18	H40	1.092257
C18	C20	1.521320
C19	H42	1.092614
C19	H43	1.093464
C19	C21	1.521569
C20	H44	1.091402
C20	H45	1.089739
C20	H46	1.091422
C21	H48	1.091338
C21	H47	1.089810
C21	H49	1.091379

Solvation input


CPCM Dielectric	-0.02940246Eh
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	-1968.78805054	Eh
Nuclear Repulsion	2447.15614861	Eh
Electronic Energy	-4415.94419915	Eh
One Electron Energy	-7574.74608974	Eh
Two Electron Energy	3158.80189059	Eh
Potential Energy	-3931.56942741	Eh
Kinetic Energy	1962.78137687	Eh
Virial Ratio	2.00306029
Dispersion correction	-0.026989151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93103	0.75791	-1.17312
y	-13.19278	13.01467	-0.17812
z	9.74491	-7.50827	2.23664
μ [Debye]			6.43557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78805054	Eh
Final Single Point Energy	-1968.81503969
CPCM Dielectric	-0.02940246	Eh
Nuclear Repulsion	2447.15614861	Eh
Dispersion correction	-0.026989151	Eh

Report data

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