piperophos_CONF1866_octanol

Title:	piperophos_CONF1866_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366818
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_CONF1866_octanol
S	-0.176942	1.580589	0.129803
S	1.859235	1.055385	-2.566996
P	1.517113	0.694261	-0.706493
O	-1.456383	-0.996337	-1.944879
O	2.622890	1.198115	0.335091
O	1.344147	-0.832976	-0.286173
N	-2.749863	-0.588635	-0.134111
C	-3.332063	0.318571	0.859207
C	-3.144373	-0.261319	2.263018
C	-3.650463	-1.691746	2.384836
C	-3.006643	-2.561021	1.314664
C	-3.219675	-1.968425	-0.069155
C	-4.785649	0.638910	0.530019
C	-1.894065	-0.218575	-1.103053
C	-1.427083	1.225214	-1.148791
C	3.272806	2.476938	0.210334
C	2.105627	-1.904868	-0.882606
C	4.510685	2.478729	1.076023
C	1.316361	-3.186931	-0.762105
C	4.235487	2.266942	2.556353
C	1.017777	-3.602585	0.669448
H	-2.784034	1.257407	0.836163
H	-2.078323	-0.234589	2.508182
H	-3.646786	0.393566	2.978588
H	-3.426934	-2.080297	3.380571
H	-4.739258	-1.721863	2.279950
H	-3.420724	-3.571475	1.330089
H	-1.933032	-2.654153	1.505100
H	-4.283170	-1.997916	-0.326813
H	-2.698934	-2.554036	-0.820617
H	-5.437013	-0.233816	0.580769
H	-4.871290	1.061841	-0.472118
H	-5.170965	1.376633	1.235050
H	-2.224947	1.953246	-1.004108
H	-0.988581	1.417416	-2.127806
H	2.577588	3.261218	0.523267
H	3.534979	2.654471	-0.835301
H	2.306248	-1.675620	-1.931436
H	3.062355	-1.977386	-0.359672
H	4.992030	3.448421	0.924214
H	5.213308	1.727322	0.706186
H	1.906938	-3.962294	-1.257171
H	0.390047	-3.094975	-1.334015
H	3.531482	3.007949	2.940258
H	3.822071	1.278521	2.759094
H	5.155004	2.357850	3.135508
H	1.935957	-3.739625	1.244164
H	0.473235	-4.547209	0.691412
H	0.406485	-2.864761	1.190524

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	2.086814
S1	C15	1.823169
S2	P3	1.925858
P3	O6	1.593436
P3	O5	1.600471
O4	C14	1.226846
O5	C16	1.439911
O6	C17	1.443792
N7	C12	1.459028
N7	C14	1.344687
N7	C8	1.465831
C8	C13	1.524432
C8	H22	1.087327
C8	C9	1.530420
C9	H23	1.094204
C9	C10	1.522198
C9	H24	1.092398
C10	H25	1.091982
C10	H26	1.094250
C10	C11	1.521648
C11	H27	1.092116
C11	C12	1.520364
C11	H28	1.094340
C12	H29	1.094659
C12	H30	1.085729
C13	H33	1.090767
C13	H31	1.090184
C13	H32	1.091093
C14	C15	1.518121
C15	H35	1.089815
C15	H34	1.089748
C16	H37	1.092522
C16	H36	1.093778
C16	C18	1.510551
C17	H39	1.092725
C17	H38	1.092176
C17	C19	1.510347
C18	H40	1.093180
C18	C20	1.520515
C18	H41	1.093193
C19	H42	1.093188
C19	H43	1.092518
C19	C21	1.520284
C20	H46	1.090503
C20	H44	1.091832
C20	H45	1.090409
C21	H47	1.091848
C21	H49	1.090680
C21	H48	1.090561

Solvation input


CPCM Dielectric	-0.03008227Eh
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	-1968.78942011	Eh
Nuclear Repulsion	2436.57872362	Eh
Electronic Energy	-4405.36814373	Eh
One Electron Energy	-7553.74643092	Eh
Two Electron Energy	3148.37828720	Eh
Potential Energy	-3931.56137247	Eh
Kinetic Energy	1962.77195236	Eh
Virial Ratio	2.00306580
Dispersion correction	-0.026510927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.11655	8.05660	-1.05995
y	-11.98004	12.39118	0.41114
z	20.91382	-18.61671	2.29711
μ [Debye]			6.51477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78942011	Eh
Final Single Point Energy	-1968.81593103
CPCM Dielectric	-0.03008227	Eh
Nuclear Repulsion	2436.57872362	Eh
Dispersion correction	-0.026510927	Eh

Report data

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