Profenofos_CONF878_octanol

Title:	Profenofos_CONF878_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395375
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_CONF878_octanol
Br	4.215656	2.679640	-0.249757
Cl	0.726856	-0.304104	2.793884
S	-2.737258	-2.259466	1.040662
P	-1.669423	-1.268738	-0.421976
O	-0.206850	-1.355118	0.273296
O	-1.931252	0.293618	-0.303865
O	-1.785980	-1.842287	-1.780434
C	-3.991953	-3.135193	0.034194
C	-5.098961	-2.242475	-0.492978
C	-6.176328	-3.064475	-1.182120
C	0.770256	-0.417667	0.107355
C	-2.806815	1.025613	-1.187136
C	1.324984	0.151012	1.246830
C	1.240052	-0.047627	-1.141372
C	-2.146214	2.328278	-1.553883
C	2.355937	1.070946	1.148467
C	2.261832	0.880749	-1.255769
C	2.813362	1.430356	-0.109173
H	-4.391565	-3.881684	0.724011
H	-3.483897	-3.675214	-0.763940
H	-5.532854	-1.673603	0.331384
H	-4.687026	-1.514826	-1.195892
H	-6.963995	-2.421221	-1.575817
H	-5.770766	-3.636236	-2.017967
H	-6.641324	-3.769801	-0.491878
H	-3.020473	0.439319	-2.081108
H	-3.744686	1.192603	-0.657705
H	0.821574	-0.491942	-2.035133
H	-1.217766	2.165661	-2.100903
H	-2.817660	2.898134	-2.196558
H	-1.932633	2.934860	-0.674152
H	2.778439	1.497368	2.047942
H	2.613348	1.156527	-2.240168

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	1.883322
Cl2	C13	1.719960
S3	C8	1.831430
S3	P4	2.064249
P4	O6	1.588540
P4	O7	1.479173
P4	O5	1.621723
O5	C11	1.364217
O6	C12	1.443120
C8	C9	1.516681
C8	H19	1.092147
C8	H20	1.089386
C9	H22	1.092361
C9	H21	1.091536
C9	C10	1.520303
C10	H25	1.090935
C10	H24	1.090886
C10	H23	1.090501
C11	C13	1.389072
C11	C14	1.384542
C12	H27	1.089855
C12	C15	1.505933
C12	H26	1.090218
C13	C16	1.385214
C14	H28	1.082288
C14	C17	1.385281
C15	H31	1.089718
C15	H30	1.090232
C15	H29	1.089812
C16	H32	1.081388
C16	C18	1.385666
C17	H33	1.081045
C17	C18	1.385978

Solvation input


CPCM Dielectric	-0.02074071Eh
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	-4428.06693115	Eh
Nuclear Repulsion	2209.21583963	Eh
Electronic Energy	-6637.28277077	Eh
One Electron Energy	-10530.60502045	Eh
Two Electron Energy	3893.32224967	Eh
Potential Energy	-8847.50421626	Eh
Kinetic Energy	4419.43728511	Eh
Virial Ratio	2.00195266
Dispersion correction	-0.016757178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.89364	78.40147	-1.49217
y	-31.63599	32.34567	0.70968
z	-15.13434	14.63118	-0.50316
μ [Debye]			4.39032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06693115	Eh
Final Single Point Energy	-4428.08368833
CPCM Dielectric	-0.02074071	Eh
Nuclear Repulsion	2209.21583963	Eh
Dispersion correction	-0.016757178	Eh

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