piperophos_CONF1461_octanol

Title:	piperophos_CONF1461_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366856
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_CONF1461_octanol
S	0.213437	0.452249	1.093779
S	0.888042	-1.828920	-1.369727
P	1.590585	-0.657416	-0.006239
O	-2.728796	-0.107221	2.958929
O	2.571471	0.508370	-0.491914
O	2.423851	-1.368022	1.156214
N	-3.043516	0.360276	0.766651
C	-2.690855	0.185691	-0.646356
C	-2.778399	1.530013	-1.370681
C	-4.114235	2.228369	-1.160831
C	-4.398424	2.363248	0.327573
C	-4.323131	1.013168	1.021357
C	-3.536832	-0.903191	-1.295402
C	-2.352109	-0.163299	1.794915
C	-1.019845	-0.835123	1.497397
C	2.549271	1.059937	-1.824806
C	3.315832	-2.471285	0.894945
C	1.408570	2.028578	-2.046316
C	4.552066	-2.070590	0.117087
C	1.428627	3.237165	-1.125119
C	5.514904	-3.242753	0.004119
H	-1.652689	-0.132579	-0.708773
H	-1.973664	2.174386	-1.002164
H	-2.585957	1.365521	-2.433237
H	-4.099979	3.210210	-1.638700
H	-4.919169	1.662811	-1.640011
H	-5.389293	2.789131	0.499523
H	-3.674873	3.044831	0.785164
H	-5.136084	0.367790	0.673056
H	-4.451821	1.128167	2.093702
H	-3.430019	-1.846792	-0.757817
H	-3.202675	-1.067347	-2.320692
H	-4.598197	-0.656455	-1.330997
H	-1.082311	-1.550501	0.675440
H	-0.702101	-1.365301	2.391736
H	2.514232	0.246289	-2.552088
H	3.510857	1.562962	-1.929753
H	3.586844	-2.843182	1.883135
H	2.767539	-3.262679	0.377334
H	0.452394	1.503036	-1.971085
H	1.486432	2.358708	-3.085870
H	5.042312	-1.230026	0.613896
H	4.276558	-1.735542	-0.886153
H	0.610303	3.917833	-1.361970
H	1.323824	2.961104	-0.075461
H	2.360581	3.796447	-1.228026
H	5.056887	-4.089251	-0.510536
H	5.844111	-3.588788	0.985404
H	6.404009	-2.959601	-0.559256

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	2.082770
S1	C15	1.827900
S2	P3	1.930049
P3	O5	1.599086
P3	O6	1.597057
O4	C14	1.224731
O5	C16	1.442678
O6	C17	1.442595
N7	C14	1.345177
N7	C8	1.466778
N7	C12	1.458958
C8	H22	1.087649
C8	C13	1.524008
C8	C9	1.529546
C9	H23	1.094815
C9	H24	1.092299
C9	C10	1.521905
C10	H25	1.092050
C10	H26	1.094252
C10	C11	1.521283
C11	H28	1.094290
C11	C12	1.519777
C11	H27	1.092138
C12	H29	1.094860
C12	H30	1.086144
C13	H32	1.090792
C13	H33	1.090248
C13	H31	1.091233
C14	C15	1.521444
C15	H34	1.091458
C15	H35	1.087149
C16	H37	1.090273
C16	H36	1.091874
C16	C18	1.512789
C17	H39	1.093092
C17	H38	1.090080
C17	C19	1.514561
C18	H41	1.093490
C18	H40	1.093676
C18	C20	1.519766
C19	H43	1.093002
C19	C21	1.521113
C19	H42	1.092570
C20	H46	1.091753
C20	H44	1.090441
C20	H45	1.090401
C21	H47	1.091425
C21	H49	1.089988
C21	H48	1.091347

Solvation input


CPCM Dielectric	-0.02579427Eh
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	-1968.78678365	Eh
Nuclear Repulsion	2430.03071891	Eh
Electronic Energy	-4398.81750257	Eh
One Electron Energy	-7539.12411584	Eh
Two Electron Energy	3140.30661327	Eh
Potential Energy	-3931.56454705	Eh
Kinetic Energy	1962.77776340	Eh
Virial Ratio	2.00306149
Dispersion correction	-0.027312480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.93314	3.64632	0.71318
y	7.56660	-7.18076	0.38584
z	-13.92451	11.67628	-2.24823
μ [Debye]			6.07487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78678365	Eh
Final Single Point Energy	-1968.81409613
CPCM Dielectric	-0.02579427	Eh
Nuclear Repulsion	2430.03071891	Eh
Dispersion correction	-0.027312480	Eh

Report data

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