piperophos_CONF1840_water

Title:	piperophos_CONF1840_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366702
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_CONF1840_water
S	0.566840	-0.120447	1.007915
S	0.891333	-0.670271	-2.359365
P	1.784009	-0.368266	-0.680294
O	-2.268587	-1.617393	2.459542
O	2.688396	0.943173	-0.545552
O	2.795637	-1.552083	-0.347870
N	-2.749729	-0.212019	0.750908
C	-2.421254	0.420153	-0.532884
C	-2.591113	1.935284	-0.415305
C	-3.960524	2.338653	0.112771
C	-4.237310	1.632372	1.431624
C	-4.062217	0.129379	1.292761
C	-3.221336	-0.184477	-1.678734
C	-1.966393	-1.095138	1.387583
C	-0.636741	-1.473197	0.753154
C	2.456803	2.140208	-1.319475
C	3.675573	-1.547975	0.800582
C	1.239784	2.912645	-0.862474
C	3.835144	-2.963831	1.300137
C	1.118404	4.217043	-1.635366
C	2.544526	-3.577279	1.819742
H	-1.370963	0.243252	-0.749098
H	-1.817281	2.319208	0.256225
H	-2.403065	2.379815	-1.394992
H	-4.004781	3.421556	0.242803
H	-4.737478	2.080421	-0.612652
H	-5.254731	1.831734	1.774702
H	-3.561763	2.007591	2.205805
H	-4.832265	-0.273024	0.628105
H	-4.188534	-0.360657	2.253285
H	-3.055954	-1.260700	-1.741473
H	-2.892657	0.256348	-2.620267
H	-4.293765	-0.011849	-1.590701
H	-0.730159	-1.682408	-0.314285
H	-0.270148	-2.369940	1.248072
H	2.376059	1.873333	-2.375339
H	3.362860	2.731080	-1.188729
H	4.632109	-1.127258	0.487707
H	3.266529	-0.914122	1.592386
H	1.313532	3.115992	0.208336
H	0.338060	2.314477	-1.015037
H	4.577592	-2.927071	2.101189
H	4.266295	-3.587004	0.512765
H	1.013374	4.037338	-2.706238
H	0.243911	4.778992	-1.309140
H	1.993371	4.851950	-1.488379
H	2.725012	-4.575034	2.219162
H	1.793782	-3.673546	1.034785
H	2.115432	-2.974181	2.621747

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	2.095940
S1	C15	1.828508
S2	P3	1.925450
P3	O5	1.598732
P3	O6	1.592269
O4	C14	1.230109
O5	C16	1.444121
O6	C17	1.446806
N7	C12	1.460405
N7	C14	1.341219
N7	C8	1.468216
C8	H22	1.086809
C8	C9	1.529150
C8	C13	1.522722
C9	C10	1.522123
C9	H24	1.092134
C9	H23	1.094151
C10	H25	1.091580
C10	C11	1.521452
C10	H26	1.093883
C11	H27	1.092059
C11	H28	1.093851
C11	C12	1.519516
C12	H30	1.085678
C12	H29	1.093924
C13	H31	1.090662
C13	H33	1.089795
C13	H32	1.090340
C14	C15	1.520988
C15	H35	1.087880
C15	H34	1.091752
C16	H37	1.089570
C16	H36	1.092058
C16	C18	1.512165
C17	C19	1.509856
C17	H38	1.090805
C17	H39	1.093636
C18	H40	1.092439
C18	H41	1.092788
C18	C20	1.521036
C19	H42	1.092824
C19	C21	1.520527
C19	H43	1.092790
C20	H45	1.089471
C20	H46	1.090999
C20	H44	1.090913
C21	H47	1.089783
C21	H49	1.091357
C21	H48	1.090432

Solvation input


CPCM Dielectric	-0.03252206Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77471864	Eh
Nuclear Repulsion	2449.36922126	Eh
Electronic Energy	-4418.14393990	Eh
One Electron Energy	-7577.68346755	Eh
Two Electron Energy	3159.53952765	Eh
Potential Energy	-3931.55351941	Eh
Kinetic Energy	1962.77880077	Eh
Virial Ratio	2.00305481
Dispersion correction	-0.028151753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89611	11.42773	0.53162
y	12.34371	-10.40214	1.94156
z	0.87056	-1.43288	-0.56232
μ [Debye]			5.31260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77471864	Eh
Final Single Point Energy	-1968.80287039
CPCM Dielectric	-0.03252206	Eh
Nuclear Repulsion	2449.36922126	Eh
Dispersion correction	-0.028151753	Eh

Report data

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