piperophos_CONF1703_octanol

Title:	piperophos_CONF1703_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366838
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_CONF1703_octanol
S	0.120139	1.345125	0.287106
S	2.094845	1.504672	-2.490229
P	1.763350	0.633875	-0.809715
O	-1.434384	-0.775966	-2.055165
O	2.889410	0.727848	0.321821
O	1.576496	-0.936175	-0.995629
N	-2.698713	-0.458496	-0.205177
C	-3.191185	0.378275	0.892743
C	-3.098791	-0.391325	2.211711
C	-3.764407	-1.758598	2.148137
C	-3.198025	-2.554406	0.981610
C	-3.320168	-1.773874	-0.316824
C	-4.591331	0.905503	0.602202
C	-1.796631	-0.065483	-1.123206
C	-1.183771	1.316029	-0.989177
C	3.825319	1.817810	0.438347
C	1.338503	-1.859714	0.084593
C	3.258113	2.985306	1.213467
C	0.988761	-3.204531	-0.511426
C	2.840032	2.637766	2.633153
C	0.763737	-4.240243	0.579342
H	-2.535570	1.240014	0.993075
H	-2.041309	-0.518269	2.463735
H	-3.538074	0.221120	3.002410
H	-3.608679	-2.290916	3.088849
H	-4.847142	-1.651689	2.030877
H	-3.718749	-3.507607	0.867515
H	-2.144211	-2.787813	1.165565
H	-4.376118	-1.651805	-0.578408
H	-2.854322	-2.315269	-1.134758
H	-4.609329	1.461130	-0.336695
H	-4.903978	1.584885	1.396134
H	-5.337723	0.113621	0.536123
H	-1.896051	2.095725	-0.721827
H	-0.743828	1.598674	-1.945833
H	4.146856	2.128627	-0.557974
H	4.687470	1.392078	0.952630
H	2.237638	-1.932750	0.701211
H	0.523215	-1.492235	0.714958
H	2.422930	3.426867	0.662822
H	4.040745	3.748523	1.236038
H	1.797163	-3.532409	-1.169560
H	0.091288	-3.108258	-1.126588
H	3.680383	2.242854	3.207487
H	2.471417	3.520282	3.156562
H	2.044809	1.891529	2.658932
H	0.517586	-5.209872	0.146412
H	-0.058670	-3.958209	1.239527
H	1.653668	-4.373971	1.196838

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	2.099770
S1	C15	1.824809
S2	P3	1.921537
P3	O6	1.592022
P3	O5	1.599130
O4	C14	1.226604
O5	C16	1.441361
O6	C17	1.440987
N7	C12	1.459072
N7	C14	1.345730
N7	C8	1.465654
C8	C9	1.529868
C8	H22	1.087424
C8	C13	1.524071
C9	H24	1.092366
C9	H23	1.094486
C9	C10	1.522012
C10	C11	1.521474
C10	H25	1.092041
C10	H26	1.094301
C11	H28	1.094917
C11	C12	1.519895
C11	H27	1.092137
C12	H30	1.085881
C12	H29	1.094695
C13	H33	1.090204
C13	H32	1.090704
C13	H31	1.091134
C14	C15	1.517279
C15	H35	1.090243
C15	H34	1.089378
C16	C18	1.511814
C16	H36	1.092085
C16	H37	1.090431
C17	C19	1.511982
C17	H39	1.094119
C17	H38	1.092701
C18	C20	1.520225
C18	H41	1.093400
C18	H40	1.093488
C19	H43	1.092314
C19	H42	1.092775
C19	C21	1.520891
C20	H44	1.091790
C20	H45	1.090261
C20	H46	1.090832
C21	H48	1.091669
C21	H47	1.090045
C21	H49	1.091404

Solvation input


CPCM Dielectric	-0.03412467Eh
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	-1968.78834254	Eh
Nuclear Repulsion	2454.59140327	Eh
Electronic Energy	-4423.37974581	Eh
One Electron Energy	-7588.97626502	Eh
Two Electron Energy	3165.59651921	Eh
Potential Energy	-3931.54788813	Eh
Kinetic Energy	1962.75954560	Eh
Virial Ratio	2.00307159
Dispersion correction	-0.027867969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.43131	14.93676	-1.49455
y	-12.13495	12.26079	0.12584
z	23.97710	-20.51605	3.46104
μ [Debye]			9.58777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78834254	Eh
Final Single Point Energy	-1968.81621051
CPCM Dielectric	-0.03412467	Eh
Nuclear Repulsion	2454.59140327	Eh
Dispersion correction	-0.027867969	Eh

Report data

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