piperophos_CONF1651_octanol

Title:	piperophos_CONF1651_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366844
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_CONF1651_octanol
S	-0.552911	-2.013396	-0.539356
S	1.849076	-1.378140	-2.686349
P	1.050764	-0.786599	-1.039411
O	-0.238388	0.347998	2.288933
O	0.411743	0.676368	-1.018428
O	1.995075	-0.733203	0.249778
N	-2.206651	0.430412	1.179991
C	-3.291860	-0.196643	0.421695
C	-3.549945	0.605127	-0.854312
C	-3.801238	2.080663	-0.574084
C	-2.657567	2.659018	0.246952
C	-2.409071	1.838725	1.503045
C	-4.538933	-0.374281	1.280476
C	-1.093823	-0.195221	1.597168
C	-0.876277	-1.653817	1.225742
C	1.001822	1.784217	-1.733874
C	2.884880	-1.813066	0.582584
C	2.198742	2.380017	-1.027748
C	3.625105	-1.447545	1.848087
C	1.896971	2.910526	0.364448
C	4.469488	-0.188278	1.726183
H	-2.972069	-1.188903	0.114821
H	-2.677169	0.503234	-1.506512
H	-4.394286	0.159338	-1.384935
H	-3.908952	2.625001	-1.514559
H	-4.744251	2.209294	-0.034423
H	-2.869220	3.689943	0.539275
H	-1.743273	2.681470	-0.353860
H	-3.258824	1.933144	2.185863
H	-1.536424	2.207756	2.033895
H	-4.315011	-0.961167	2.172623
H	-5.300282	-0.911331	0.713390
H	-4.978508	0.569494	1.602869
H	-1.740680	-2.274632	1.470564
H	-0.041965	-2.024665	1.816766
H	0.197804	2.515856	-1.816476
H	1.264447	1.459428	-2.743290
H	2.310051	-2.733116	0.721863
H	3.581652	-1.972092	-0.244575
H	2.547965	3.197804	-1.664583
H	3.018148	1.656564	-0.997827
H	4.264533	-2.300490	2.089474
H	2.915573	-1.351437	2.674039
H	1.591318	2.122751	1.052213
H	2.775612	3.394101	0.792422
H	1.096693	3.653369	0.337908
H	5.164209	-0.253933	0.886264
H	5.061034	-0.032387	2.628903
H	3.858284	0.703757	1.585068

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	C15	1.830146
S1	P3	2.080110
S2	P3	1.923442
P3	O5	1.596578
P3	O6	1.598932
O4	C14	1.226945
O5	C16	1.444779
O6	C17	1.438269
N7	C8	1.464885
N7	C14	1.343071
N7	C12	1.459001
C8	H22	1.086746
C8	C13	1.524549
C8	C9	1.528933
C9	H23	1.094297
C9	C10	1.522788
C9	H24	1.092337
C10	C11	1.522031
C10	H25	1.091970
C10	H26	1.094099
C11	H27	1.092271
C11	C12	1.520658
C11	H28	1.094264
C12	H30	1.086047
C12	H29	1.094183
C13	H31	1.091102
C13	H32	1.090716
C13	H33	1.089897
C14	C15	1.520785
C15	H35	1.087619
C15	H34	1.092036
C16	H37	1.092420
C16	H36	1.090213
C16	C18	1.512022
C17	H38	1.093764
C17	H39	1.093148
C17	C19	1.510972
C18	H41	1.093483
C18	H40	1.093751
C18	C20	1.520104
C19	H42	1.093001
C19	H43	1.093101
C19	C21	1.521051
C20	H45	1.090420
C20	H46	1.092229
C20	H44	1.089511
C21	H47	1.091976
C21	H48	1.090473
C21	H49	1.090509

Solvation input


CPCM Dielectric	-0.03052129Eh
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	-1968.78904913	Eh
Nuclear Repulsion	2516.78410131	Eh
Electronic Energy	-4485.57315044	Eh
One Electron Energy	-7713.84853355	Eh
Two Electron Energy	3228.27538311	Eh
Potential Energy	-3931.55371243	Eh
Kinetic Energy	1962.76466330	Eh
Virial Ratio	2.00306934
Dispersion correction	-0.030751889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.43705	3.81232	-1.62473
y	19.05271	-18.64399	0.40872
z	13.54899	-12.86555	0.68344
μ [Debye]			4.59911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78904913	Eh
Final Single Point Energy	-1968.81980102
CPCM Dielectric	-0.03052129	Eh
Nuclear Repulsion	2516.78410131	Eh
Dispersion correction	-0.030751889	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License