Profenofos_CONF315_water

Title:	Profenofos_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395299
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_CONF315_water
Br	4.744432	1.311800	0.247161
Cl	0.527303	-1.486042	-1.920364
S	-3.736720	-1.099124	0.078310
P	-2.153856	0.209963	0.091884
O	-0.906865	-0.735491	0.540373
O	-2.411934	1.061223	1.409560
O	-1.886928	0.984108	-1.142340
C	-3.434119	-2.016081	-1.489811
C	-2.671180	-3.312813	-1.297767
C	-3.407344	-4.338382	-0.453749
C	0.369355	-0.230784	0.463107
C	-2.960669	2.402379	1.363319
C	1.161415	-0.527113	-0.639493
C	0.884681	0.538230	1.492346
C	-4.441930	2.404185	1.083361
C	2.468826	-0.073182	-0.711323
C	2.186830	1.005953	1.431816
C	2.967447	0.694509	0.329504
H	-2.936122	-1.346523	-2.190717
H	-4.432205	-2.205952	-1.887079
H	-2.494519	-3.719972	-2.297418
H	-1.688221	-3.109902	-0.871955
H	-4.391982	-4.560352	-0.868728
H	-2.848856	-5.273421	-0.408221
H	-3.547189	-3.993256	0.571847
H	-2.749290	2.816271	2.346815
H	-2.415094	2.992906	0.626291
H	0.272001	0.763995	2.354670
H	-4.672536	2.045912	0.079541
H	-4.987622	1.798093	1.806696
H	-4.809721	3.427652	1.159289
H	3.073036	-0.319578	-1.573759
H	2.572473	1.604903	2.245062

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	1.882951
Cl2	C13	1.721126
S3	C8	1.841570
S3	P4	2.054106
P4	O5	1.627886
P4	O6	1.589817
P4	O7	1.481168
O5	C11	1.374568
O6	C12	1.449810
C8	H19	1.089761
C8	C9	1.516730
C8	H20	1.090893
C9	H21	1.093750
C9	C10	1.518583
C9	H22	1.090274
C10	H23	1.091325
C10	H24	1.090082
C10	H25	1.091108
C11	C14	1.384296
C11	C13	1.389567
C12	H27	1.090681
C12	H26	1.087774
C12	C15	1.507486
C13	C16	1.385834
C14	C17	1.384926
C14	H28	1.081642
C15	H31	1.090193
C15	H29	1.090501
C15	H30	1.090110
C16	H32	1.081470
C16	C18	1.386107
C17	H33	1.081125
C17	C18	1.386164

Solvation input


CPCM Dielectric	-0.02560221Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05473360	Eh
Nuclear Repulsion	2238.37977307	Eh
Electronic Energy	-6666.43450667	Eh
One Electron Energy	-10589.56160092	Eh
Two Electron Energy	3923.12709426	Eh
Potential Energy	-8847.47665938	Eh
Kinetic Energy	4419.42192578	Eh
Virial Ratio	2.00195338
Dispersion correction	-0.017345389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.69301	75.84224	-0.85077
y	-18.79668	18.74144	-0.05524
z	1.30431	-0.31621	0.98809
μ [Debye]			3.31721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0547336	Eh
Final Single Point Energy	-4428.07207899
CPCM Dielectric	-0.02560221	Eh
Nuclear Repulsion	2238.37977307	Eh
Dispersion correction	-0.017345389	Eh

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