piperophos_CONF1640_octanol

Title:	piperophos_CONF1640_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366846
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_CONF1640_octanol
S	-0.387276	-1.849356	-0.162336
S	2.125070	-0.617994	-2.134495
P	1.400069	-0.800221	-0.360350
O	-1.233543	1.235388	-1.965862
O	1.055948	0.545793	0.425857
O	2.296267	-1.583816	0.706917
N	-2.518895	0.734656	-0.175513
C	-3.174767	-0.212176	0.729575
C	-4.690797	-0.003146	0.669883
C	-5.097265	1.444440	0.916112
C	-4.339594	2.373318	-0.023371
C	-2.840195	2.135218	0.072688
C	-2.615621	-0.108492	2.144542
C	-1.719969	0.404922	-1.205540
C	-1.400151	-1.061188	-1.457012
C	1.958594	1.669860	0.474232
C	3.081008	-2.749742	0.390530
C	1.146497	2.944658	0.455072
C	4.431690	-2.637337	1.058429
C	2.041051	4.162649	0.625881
C	5.274603	-1.479745	0.546226
H	-2.979815	-1.222010	0.376626
H	-5.044062	-0.314232	-0.318074
H	-5.164992	-0.667774	1.396027
H	-6.174872	1.554933	0.777524
H	-4.891212	1.725259	1.953426
H	-4.547680	3.419234	0.213328
H	-4.663778	2.209902	-1.055773
H	-2.481867	2.411322	1.068931
H	-2.304302	2.755710	-0.639069
H	-3.017650	-0.916836	2.756702
H	-2.870492	0.829755	2.637304
H	-1.529516	-0.201324	2.139978
H	-0.869851	-1.132816	-2.405459
H	-2.296293	-1.678391	-1.540343
H	2.648779	1.639315	-0.373188
H	2.544811	1.588539	1.392320
H	2.535935	-3.624566	0.750479
H	3.195670	-2.843177	-0.692819
H	0.405207	2.915710	1.258202
H	0.598266	3.009454	-0.487725
H	4.949798	-3.582872	0.876670
H	4.301278	-2.565898	2.141566
H	2.574744	4.136483	1.577496
H	2.785105	4.230520	-0.169900
H	1.454183	5.080812	0.604457
H	5.436575	-1.551740	-0.530834
H	6.254167	-1.472403	1.025306
H	4.808504	-0.513878	0.746793

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	2.081945
S1	C15	1.822995
S2	P3	1.925207
P3	O6	1.598828
P3	O5	1.596338
O4	C14	1.226529
O5	C16	1.442441
O6	C17	1.440591
N7	C12	1.458222
N7	C14	1.344605
N7	C8	1.464870
C8	C9	1.531536
C8	C13	1.524968
C8	H22	1.087356
C9	H24	1.092647
C9	H23	1.094363
C9	C10	1.523598
C10	H26	1.094229
C10	H25	1.092086
C10	C11	1.522993
C11	H27	1.092367
C11	C12	1.521222
C11	H28	1.094374
C12	H30	1.085721
C12	H29	1.094135
C13	H31	1.090774
C13	H33	1.090075
C13	H32	1.089991
C14	C15	1.521512
C15	H34	1.088991
C15	H35	1.091308
C16	H37	1.092314
C16	C18	1.511615
C16	H36	1.093348
C17	H39	1.093400
C17	C19	1.510982
C17	H38	1.091781
C18	H41	1.092530
C18	C20	1.520824
C18	H40	1.093328
C19	H42	1.093393
C19	H43	1.093296
C19	C21	1.520813
C20	H44	1.091368
C20	H46	1.089907
C20	H45	1.091554
C21	H49	1.091043
C21	H47	1.091548
C21	H48	1.090466

Solvation input


CPCM Dielectric	-0.03059954Eh
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	-1968.78833503	Eh
Nuclear Repulsion	2443.09752238	Eh
Electronic Energy	-4411.88585742	Eh
One Electron Energy	-7566.65785994	Eh
Two Electron Energy	3154.77200253	Eh
Potential Energy	-3931.55723314	Eh
Kinetic Energy	1962.76889810	Eh
Virial Ratio	2.00306681
Dispersion correction	-0.027382805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20717	4.00847	-1.19870
y	14.52796	-15.19368	-0.66572
z	16.34452	-13.98738	2.35713
μ [Debye]			6.93130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78833503	Eh
Final Single Point Energy	-1968.81571784
CPCM Dielectric	-0.03059954	Eh
Nuclear Repulsion	2443.09752238	Eh
Dispersion correction	-0.027382805	Eh

Report data

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