Profenofos_CONF215_octanol

Title:	Profenofos_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395511
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF215_octanol
Br	4.981681	0.465520	0.034899
Cl	-0.005652	2.715102	-0.592471
S	-2.088337	-2.277240	0.480912
P	-2.016975	-0.328452	-0.186408
O	-0.971437	0.343501	0.871634
O	-3.387081	0.298138	0.307577
O	-1.656663	-0.144098	-1.607717
C	-2.787376	-3.107902	-0.998610
C	-4.224273	-2.745944	-1.328294
C	-5.205121	-2.966980	-0.190359
C	0.375599	0.346421	0.643552
C	-3.776271	1.657928	-0.017711
C	0.967111	1.413171	-0.023837
C	1.167086	-0.681512	1.126498
C	-3.541584	2.580215	1.150959
C	2.339925	1.455298	-0.210164
C	2.540086	-0.654625	0.948045
C	3.114154	0.413586	0.276737
H	-2.705238	-4.166926	-0.747111
H	-2.122000	-2.923533	-1.840774
H	-4.280181	-1.714178	-1.683235
H	-4.506202	-3.368326	-2.182555
H	-5.145802	-3.986762	0.194957
H	-5.022633	-2.286382	0.641705
H	-6.228703	-2.801437	-0.528032
H	-3.250443	2.001202	-0.910367
H	-4.835672	1.601816	-0.263883
H	0.711999	-1.503934	1.662543
H	-4.064095	2.235387	2.043378
H	-2.483326	2.688168	1.385283
H	-3.927571	3.569699	0.901627
H	2.783457	2.294300	-0.729220
H	3.139851	-1.466191	1.336470

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.883836
Cl2	C13	1.721812
S3	P4	2.061112
S3	C8	1.835113
P4	O5	1.632214
P4	O7	1.477813
P4	O6	1.585505
O5	C11	1.366212
O6	C12	1.451313
C8	H19	1.091572
C8	C9	1.518018
C8	H20	1.089017
C9	H21	1.092543
C9	H22	1.093894
C9	C10	1.518491
C10	H25	1.090480
C10	H23	1.091761
C10	H24	1.090342
C11	C13	1.390414
C11	C14	1.384317
C12	H26	1.091406
C12	H27	1.089073
C12	C15	1.507143
C13	C16	1.386041
C14	C17	1.384810
C14	H28	1.082047
C15	H30	1.089253
C15	H31	1.090977
C15	H29	1.090108
C16	H32	1.081695
C16	C18	1.386242
C17	H33	1.081310
C17	C18	1.386104

Solvation input


CPCM Dielectric	-0.02056995Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06648903	Eh
Nuclear Repulsion	2235.93680759	Eh
Electronic Energy	-6664.00329662	Eh
One Electron Energy	-10584.57589489	Eh
Two Electron Energy	3920.57259826	Eh
Potential Energy	-8847.48416486	Eh
Kinetic Energy	4419.41767582	Eh
Virial Ratio	2.00195700
Dispersion correction	-0.017471731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.96486	82.87550	-1.08936
y	-16.96243	16.36891	-0.59352
z	-0.05992	0.67859	0.61867
μ [Debye]			3.52361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06648903	Eh
Final Single Point Energy	-4428.08396076
CPCM Dielectric	-0.02056995	Eh
Nuclear Repulsion	2235.93680759	Eh
Dispersion correction	-0.017471731	Eh

Report data

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