piperophos_CONF1251_octanol

Title:	piperophos_CONF1251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366865
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_CONF1251_octanol
S	-0.078284	-1.700010	0.103899
S	2.391675	-0.461506	-1.929914
P	1.589363	-0.484275	-0.180822
O	-1.232829	1.048022	-2.046411
O	1.049705	0.910045	0.381027
O	2.514622	-1.001082	1.018778
N	-2.479962	0.597356	-0.215817
C	-3.049669	-0.322775	0.771243
C	-4.576491	-0.300762	0.658300
C	-5.152144	1.107089	0.753021
C	-4.474491	2.028438	-0.252973
C	-2.960683	1.970450	-0.114441
C	-2.551800	-0.010333	2.177879
C	-1.632037	0.254361	-1.200873
C	-1.136051	-1.181045	-1.285625
C	1.807310	2.133847	0.273684
C	3.582047	-1.951302	0.846154
C	0.848920	3.285733	0.075075
C	3.083885	-3.368925	0.662340
C	1.593527	4.611602	0.024065
C	4.249962	-4.344261	0.613015
H	-2.728265	-1.333263	0.530983
H	-4.858315	-0.743686	-0.301846
H	-4.995798	-0.944263	1.435351
H	-6.229580	1.079002	0.577522
H	-5.016716	1.503885	1.763365
H	-4.802116	3.061033	-0.114047
H	-4.752571	1.740866	-1.271423
H	-2.656817	2.382617	0.852189
H	-2.481705	2.574238	-0.878943
H	-1.462548	0.025057	2.204073
H	-2.876252	-0.794235	2.863479
H	-2.927478	0.936310	2.566176
H	-0.573094	-1.290350	-2.211537
H	-1.951388	-1.905824	-1.316209
H	2.509781	2.071072	-0.561695
H	2.384288	2.253092	1.193449
H	4.209293	-1.646680	0.004674
H	4.177483	-1.866742	1.755517
H	0.119953	3.300223	0.889816
H	0.292528	3.135703	-0.852770
H	2.506174	-3.445587	-0.262441
H	2.411780	-3.631413	1.483079
H	2.141064	4.802228	0.949164
H	2.311327	4.637587	-0.797830
H	0.899558	5.439325	-0.122172
H	4.836384	-4.316065	1.533199
H	4.923007	-4.121485	-0.216770
H	3.894639	-5.366333	0.481414

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	2.083296
S1	C15	1.821805
S2	P3	1.924460
P3	O6	1.600698
P3	O5	1.597195
O4	C14	1.226458
O5	C16	1.443322
O6	C17	1.439484
N7	C12	1.458340
N7	C14	1.344231
N7	C8	1.464751
C8	C9	1.531152
C8	C13	1.524506
C8	H22	1.087249
C9	H24	1.092575
C9	H23	1.094297
C9	C10	1.523940
C10	H26	1.093884
C10	H25	1.091997
C10	C11	1.523195
C11	H27	1.092195
C11	C12	1.521239
C11	H28	1.094197
C12	H30	1.085561
C12	H29	1.093887
C13	H32	1.090788
C13	H31	1.090142
C13	H33	1.089973
C14	C15	1.521044
C15	H34	1.089119
C15	H35	1.091336
C16	C18	1.511555
C16	H37	1.092287
C16	H36	1.093281
C17	C19	1.513806
C17	H39	1.090246
C17	H38	1.092850
C18	H40	1.093346
C18	C20	1.521503
C18	H41	1.092235
C19	H43	1.092812
C19	H42	1.093091
C19	C21	1.521003
C20	H45	1.091523
C20	H46	1.090002
C20	H44	1.091762
C21	H48	1.091404
C21	H49	1.090048
C21	H47	1.091524

Solvation input


CPCM Dielectric	-0.03017608Eh
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	-1968.78750244	Eh
Nuclear Repulsion	2441.63781141	Eh
Electronic Energy	-4410.42531385	Eh
One Electron Energy	-7563.72355897	Eh
Two Electron Energy	3153.29824512	Eh
Potential Energy	-3931.56440569	Eh
Kinetic Energy	1962.77690324	Eh
Virial Ratio	2.00306229
Dispersion correction	-0.027019349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82963	9.60209	-1.22754
y	8.01622	-8.58016	-0.56393
z	12.85986	-10.53767	2.32219
μ [Debye]			6.82861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78750244	Eh
Final Single Point Energy	-1968.81452179
CPCM Dielectric	-0.03017608	Eh
Nuclear Repulsion	2441.63781141	Eh
Dispersion correction	-0.027019349	Eh

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