Profenofos_CONF271_octanol

Title:	Profenofos_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395492
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_CONF271_octanol
Br	3.986523	-1.525577	0.224509
Cl	-0.217285	1.625091	1.893269
S	-2.791933	-0.927478	0.682595
P	-2.694889	0.333121	-0.963420
O	-1.300304	1.156708	-0.762140
O	-3.735113	1.504043	-0.757231
O	-2.842257	-0.335989	-2.270254
C	-2.956865	-2.569377	-0.126932
C	-1.661688	-3.141686	-0.670065
C	-0.571921	-3.313436	0.372987
C	-0.110171	0.522133	-0.560884
C	-3.845645	2.296506	0.446151
C	0.527274	0.674467	0.665423
C	0.488457	-0.235211	-1.554234
C	-3.343340	3.696615	0.206719
C	1.752724	0.075293	0.906681
C	1.710463	-0.846758	-1.325964
C	2.330409	-0.688396	-0.096438
H	-3.728340	-2.505605	-0.891942
H	-3.349617	-3.197328	0.675208
H	-1.913450	-4.115142	-1.101953
H	-1.301421	-2.529381	-1.498283
H	-0.253527	-2.355794	0.787749
H	-0.910506	-3.938319	1.201904
H	0.307478	-3.790819	-0.060607
H	-4.903678	2.295527	0.705254
H	-3.309749	1.829044	1.275993
H	0.006558	-0.342608	-2.517053
H	-3.863776	4.167854	-0.627254
H	-3.531852	4.296325	1.097680
H	-2.272338	3.719517	0.008886
H	2.232652	0.206324	1.867448
H	2.161611	-1.436753	-2.111912

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	1.883240
Cl2	C13	1.722109
S3	C8	1.838034
S3	P4	2.075546
P4	O6	1.579759
P4	O7	1.475548
P4	O5	1.632077
O5	C11	1.363674
O6	C12	1.445110
C8	C9	1.516580
C8	H20	1.091790
C8	H19	1.088339
C9	H22	1.091171
C9	H21	1.094316
C9	C10	1.518238
C10	H23	1.091091
C10	H24	1.091889
C10	H25	1.090523
C11	C13	1.390457
C11	C14	1.385161
C12	H26	1.089298
C12	H27	1.092860
C12	C15	1.506633
C13	C16	1.385259
C14	H28	1.082026
C14	C17	1.385423
C15	H31	1.089361
C15	H29	1.090152
C15	H30	1.090413
C16	H32	1.081930
C16	C18	1.386791
C17	H33	1.081362
C17	C18	1.386054

Solvation input


CPCM Dielectric	-0.02034390Eh
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	-4428.06648376	Eh
Nuclear Repulsion	2319.32916210	Eh
Electronic Energy	-6747.39564586	Eh
One Electron Energy	-10750.43205587	Eh
Two Electron Energy	4003.03641001	Eh
Potential Energy	-8847.48145999	Eh
Kinetic Energy	4419.41497623	Eh
Virial Ratio	2.00195761
Dispersion correction	-0.020536000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.90000	56.87759	-0.02241
y	5.19026	-5.44836	-0.25809
z	-4.91774	6.11105	1.19331
μ [Debye]			3.10381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06648376	Eh
Final Single Point Energy	-4428.08701976
CPCM Dielectric	-0.0203439	Eh
Nuclear Repulsion	2319.3291621	Eh
Dispersion correction	-0.020536000	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License