Profenofos_CONF801_octanol

Title:	Profenofos_CONF801_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395412
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_CONF801_octanol
Br	4.257306	1.686222	1.010573
Cl	0.015913	-1.805706	1.369897
S	-3.432789	-1.451706	-1.871288
P	-2.062922	-0.005282	-1.374595
O	-0.669380	-0.853375	-1.325045
O	-2.239204	0.409614	0.149468
O	-2.097636	1.095874	-2.358761
C	-3.147312	-2.810921	-0.673390
C	-3.753945	-2.587760	0.698994
C	-3.570411	-3.820450	1.571835
C	0.446118	-0.259706	-0.798528
C	-2.492071	1.762775	0.592959
C	0.883921	-0.623285	0.469044
C	1.152848	0.684640	-1.524325
C	-1.211968	2.433685	1.022151
C	2.021600	-0.049507	1.013635
C	2.291569	1.267568	-0.993442
C	2.713788	0.896842	0.273821
H	-2.079070	-3.018811	-0.622856
H	-3.612187	-3.668720	-1.163508
H	-3.291424	-1.726685	1.181032
H	-4.816678	-2.359142	0.595763
H	-4.057897	-4.695257	1.137949
H	-2.514481	-4.063004	1.705533
H	-3.998130	-3.661731	2.562189
H	-2.992840	2.332036	-0.191022
H	-3.184275	1.667790	1.428481
H	0.820663	0.958455	-2.517084
H	-1.444288	3.425613	1.412833
H	-0.711296	1.874359	1.813068
H	-0.520476	2.558827	0.188030
H	2.346552	-0.342990	2.002704
H	2.830423	2.002652	-1.575520

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	1.883712
Cl2	C13	1.721364
S3	P4	2.053140
S3	C8	1.834100
P4	O5	1.632077
P4	O6	1.589334
P4	O7	1.477272
O5	C11	1.368941
O6	C12	1.446261
C8	H19	1.089455
C8	C9	1.516985
C8	H20	1.091853
C9	H22	1.091936
C9	C10	1.521532
C9	H21	1.089833
C10	H23	1.091415
C10	H24	1.091648
C10	H25	1.090384
C11	C13	1.389460
C11	C14	1.384932
C12	H27	1.089158
C12	H26	1.090621
C12	C15	1.507644
C13	C16	1.385682
C14	H28	1.082078
C14	C17	1.385037
C15	H30	1.090444
C15	H29	1.091112
C15	H31	1.090678
C16	H32	1.081658
C16	C18	1.386371
C17	H33	1.081447
C17	C18	1.386240

Solvation input


CPCM Dielectric	-0.02050954Eh
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	-4428.06650137	Eh
Nuclear Repulsion	2285.65174710	Eh
Electronic Energy	-6713.71824847	Eh
One Electron Energy	-10682.96377286	Eh
Two Electron Energy	3969.24552438	Eh
Potential Energy	-8847.47959911	Eh
Kinetic Energy	4419.41309773	Eh
Virial Ratio	2.00195804
Dispersion correction	-0.019758949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.24608	63.09590	-0.15019
y	-21.27419	20.81539	-0.45880
z	-2.51286	4.07363	1.56077
μ [Debye]			4.15259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06650137	Eh
Final Single Point Energy	-4428.08626032
CPCM Dielectric	-0.02050954	Eh
Nuclear Repulsion	2285.6517471	Eh
Dispersion correction	-0.019758949	Eh

Report data

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