Profenofos_CONF779_octanol

Title:	Profenofos_CONF779_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395428
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_CONF779_octanol
Br	4.605283	-0.307733	-0.350850
Cl	0.086755	0.507087	2.691224
S	-2.430411	-1.166573	0.866716
P	-2.409110	0.458768	-0.399692
O	-1.156891	1.318076	0.190370
O	-3.616586	1.370348	0.075873
O	-2.341158	0.167326	-1.849029
C	-3.456463	-2.331504	-0.121356
C	-2.654354	-3.186191	-1.083260
C	-1.643523	-4.092593	-0.402868
C	0.139162	0.918330	0.031121
C	-4.234427	2.342691	-0.802732
C	0.859173	0.525541	1.153766
C	0.760677	0.948231	-1.206329
C	-3.373080	3.561772	-1.017519
C	2.192685	0.164402	1.048724
C	2.092483	0.586535	-1.327543
C	2.795675	0.194056	-0.198785
H	-4.241989	-1.772225	-0.628654
H	-3.947596	-2.949242	0.632604
H	-3.376335	-3.794398	-1.636365
H	-2.160064	-2.551513	-1.820222
H	-2.123714	-4.746678	0.327690
H	-1.140502	-4.727618	-1.132773
H	-0.872307	-3.521861	0.116968
H	-4.489973	1.864887	-1.749556
H	-5.163769	2.607544	-0.301456
H	0.212735	1.274982	-2.079674
H	-2.466074	3.335086	-1.579117
H	-3.940424	4.292143	-1.595976
H	-3.094703	4.028967	-0.072799
H	2.736591	-0.137054	1.933688
H	2.561331	0.618511	-2.301482

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	1.884037
Cl2	C13	1.720682
S3	P4	2.060577
S3	C8	1.840145
P4	O6	1.585919
P4	O7	1.479910
P4	O5	1.629305
O5	C11	1.365617
O6	C12	1.448836
C8	H20	1.091452
C8	C9	1.516288
C8	H19	1.089585
C9	H22	1.090987
C9	H21	1.094119
C9	C10	1.518643
C10	H25	1.091210
C10	H24	1.090435
C10	H23	1.091845
C11	C14	1.385084
C11	C13	1.390335
C12	C15	1.508049
C12	H27	1.088624
C12	H26	1.090906
C13	C16	1.385536
C14	C17	1.385361
C14	H28	1.081544
C15	H31	1.090074
C15	H30	1.090841
C15	H29	1.090614
C16	H32	1.081606
C16	C18	1.385913
C17	H33	1.081387
C17	C18	1.386583

Solvation input


CPCM Dielectric	-0.01986156Eh
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	-4428.06662610	Eh
Nuclear Repulsion	2249.79428048	Eh
Electronic Energy	-6677.86090658	Eh
One Electron Energy	-10612.33637938	Eh
Two Electron Energy	3934.47547281	Eh
Potential Energy	-8847.48741803	Eh
Kinetic Energy	4419.42079193	Eh
Virial Ratio	2.00195633
Dispersion correction	-0.016596247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.28052	69.19170	-1.08882
y	-3.98965	4.08653	0.09688
z	-11.18656	10.80475	-0.38181
μ [Debye]			2.94310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0666261	Eh
Final Single Point Energy	-4428.08322235
CPCM Dielectric	-0.01986156	Eh
Nuclear Repulsion	2249.79428048	Eh
Dispersion correction	-0.016596247	Eh

Report data

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