Profenofos_CONF564_water

Title:	Profenofos_CONF564_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395222
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_CONF564_water
Br	4.636975	-0.420338	-0.768147
Cl	0.290198	-0.421275	2.622063
S	-3.282306	-0.509771	0.950851
P	-2.278672	0.911184	-0.162754
O	-0.934020	1.341967	0.647678
O	-3.061235	2.256189	0.129024
O	-2.020230	0.503315	-1.563232
C	-2.938175	-2.029056	-0.011202
C	-1.529527	-2.565584	0.153184
C	-1.358548	-3.874015	-0.603375
C	0.314113	0.919410	0.286286
C	-4.465102	2.460735	-0.151183
C	1.020552	0.090695	1.150147
C	0.906871	1.346319	-0.890711
C	-4.861387	2.132182	-1.569283
C	2.312288	-0.311189	0.847630
C	2.194176	0.948855	-1.209813
C	2.884675	0.120232	-0.338943
H	-3.188625	-1.844277	-1.054615
H	-3.669191	-2.741646	0.374962
H	-0.805325	-1.835710	-0.215995
H	-1.317034	-2.713328	1.213030
H	-1.527673	-3.740697	-1.672731
H	-0.349434	-4.265487	-0.474335
H	-2.055937	-4.634025	-0.247700
H	-5.053691	1.884341	0.564379
H	-4.626434	3.516220	0.057022
H	0.373991	2.012445	-1.555156
H	-5.888210	2.465573	-1.720802
H	-4.233622	2.648300	-2.295184
H	-4.834001	1.062512	-1.775466
H	2.845580	-0.952908	1.535914
H	2.640299	1.294142	-2.131987

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	1.883345
Cl2	C13	1.721066
S3	C8	1.830901
S3	P4	2.065553
P4	O7	1.481380
P4	O6	1.583218
P4	O5	1.628024
O5	C11	1.366380
O6	C12	1.446097
C8	C9	1.516303
C8	H20	1.091463
C8	H19	1.088843
C9	H21	1.092464
C9	C10	1.521055
C9	H22	1.090988
C10	H23	1.090825
C10	H24	1.090052
C10	H25	1.091087
C11	C13	1.389993
C11	C14	1.385256
C12	H27	1.087854
C12	H26	1.091190
C12	C15	1.508641
C13	C16	1.386221
C14	C17	1.384542
C14	H28	1.081283
C15	H31	1.089704
C15	H30	1.089678
C15	H29	1.090171
C16	H32	1.081637
C16	C18	1.386256
C17	H33	1.081043
C17	C18	1.386297

Solvation input


CPCM Dielectric	-0.02440617Eh
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	-4428.05395298	Eh
Nuclear Repulsion	2258.06899724	Eh
Electronic Energy	-6686.12295022	Eh
One Electron Energy	-10628.83544211	Eh
Two Electron Energy	3942.71249188	Eh
Potential Energy	-8847.47703039	Eh
Kinetic Energy	4419.42307741	Eh
Virial Ratio	2.00195294
Dispersion correction	-0.017919863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.20402	69.86304	-1.34098
y	-3.71196	3.50765	-0.20431
z	-5.14584	5.15878	0.01294
μ [Debye]			3.44799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05395298	Eh
Final Single Point Energy	-4428.07187285
CPCM Dielectric	-0.02440617	Eh
Nuclear Repulsion	2258.06899724	Eh
Dispersion correction	-0.017919863	Eh

Report data

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