Profenofos_CONF206_water

Title:	Profenofos_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395325
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_CONF206_water
Br	4.609251	0.665549	1.334252
Cl	0.251130	2.523242	-1.474062
S	-2.244109	-1.927181	0.419053
P	-2.075968	-0.226198	-0.733159
O	-0.625640	-0.275663	-1.469231
O	-1.859784	0.892710	0.367701
O	-3.125137	-0.029287	-1.756117
C	-2.867972	-3.125086	-0.829338
C	-4.381417	-3.143128	-0.931170
C	-5.075688	-3.529356	0.363270
C	0.554572	-0.070026	-0.805907
C	-2.913152	1.805593	0.761366
C	1.089146	1.211791	-0.740380
C	1.241608	-1.131592	-0.243952
C	-3.969810	1.133446	1.601759
C	2.300942	1.439055	-0.109190
C	2.453936	-0.920213	0.393331
C	2.968250	0.365086	0.460568
H	-2.486776	-4.089297	-0.491178
H	-2.394942	-2.916143	-1.788237
H	-4.740372	-2.173320	-1.278685
H	-4.635508	-3.863570	-1.713522
H	-4.724236	-4.495803	0.729094
H	-4.902941	-2.792914	1.149625
H	-6.153480	-3.602415	0.218367
H	-2.402702	2.583457	1.324923
H	-3.343255	2.264688	-0.129352
H	0.835063	-2.131481	-0.313220
H	-4.541290	0.395942	1.037508
H	-3.537107	0.646318	2.475278
H	-4.669678	1.891659	1.953613
H	2.702311	2.442605	-0.069386
H	2.977674	-1.760353	0.827689

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	1.883212
Cl2	C13	1.720600
S3	P4	2.061360
S3	C8	1.839201
P4	O5	1.627175
P4	O6	1.584482
P4	O7	1.478504
O5	C11	1.369374
O6	C12	1.448417
C8	H19	1.090580
C8	C9	1.516974
C8	H20	1.089450
C9	H21	1.090937
C9	H22	1.093469
C9	C10	1.518802
C10	H25	1.089940
C10	H24	1.091120
C10	H23	1.091497
C11	C13	1.390366
C11	C14	1.383739
C12	H26	1.087763
C12	H27	1.090475
C12	C15	1.508167
C13	C16	1.385099
C14	C17	1.385839
C14	H28	1.081598
C15	H29	1.090358
C15	H30	1.089753
C15	H31	1.090185
C16	H32	1.081570
C16	C18	1.386843
C17	H33	1.081112
C17	C18	1.386013

Solvation input


CPCM Dielectric	-0.02637397Eh
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	-4428.05335427	Eh
Nuclear Repulsion	2241.75783338	Eh
Electronic Energy	-6669.81118765	Eh
One Electron Energy	-10595.94048776	Eh
Two Electron Energy	3926.12930011	Eh
Potential Energy	-8847.48717374	Eh
Kinetic Energy	4419.43381947	Eh
Virial Ratio	2.00195037
Dispersion correction	-0.017262738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-80.75471	80.58420	-0.17051
y	-25.77009	24.68672	-1.08337
z	-6.13619	7.46913	1.33294
μ [Debye]			4.38746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05335427	Eh
Final Single Point Energy	-4428.070617
CPCM Dielectric	-0.02637397	Eh
Nuclear Repulsion	2241.75783338	Eh
Dispersion correction	-0.017262738	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License