Profenofos_CONF742_water

Title:	Profenofos_CONF742_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395161
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_CONF742_water
Br	4.559376	0.154137	1.089736
Cl	0.527070	-0.447506	-2.608116
S	-1.805986	-1.460984	0.030462
P	-2.343247	0.491585	-0.361860
O	-1.017911	1.293805	-0.846309
O	-2.535408	1.117452	1.084920
O	-3.430482	0.693340	-1.345596
C	-2.355939	-2.341059	-1.487754
C	-3.578765	-3.202879	-1.230330
C	-4.827136	-2.434570	-0.835877
C	0.239833	1.027870	-0.373520
C	-3.681800	0.763927	1.900160
C	1.086774	0.222400	-1.125896
C	0.690080	1.580463	0.812646
C	-3.941927	1.892837	2.860277
C	2.378157	-0.036759	-0.698836
C	1.979948	1.330229	1.253960
C	2.809267	0.517353	0.496624
H	-1.505258	-2.950305	-1.788190
H	-2.534394	-1.615702	-2.279331
H	-3.765442	-3.756377	-2.154948
H	-3.342346	-3.952197	-0.471404
H	-5.668682	-3.115268	-0.707751
H	-4.694251	-1.902171	0.107233
H	-5.106273	-1.704954	-1.596642
H	-4.551052	0.590607	1.262761
H	-3.454765	-0.162681	2.429205
H	0.038806	2.220668	1.392312
H	-4.791579	1.631071	3.490654
H	-3.085971	2.071996	3.510812
H	-4.185541	2.816015	2.335250
H	3.023591	-0.666052	-1.296020
H	2.315082	1.771722	2.182130

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	1.883239
Cl2	C13	1.720180
S3	P4	2.062787
S3	C8	1.839011
P4	O5	1.623195
P4	O7	1.480041
P4	O6	1.588020
O5	C11	1.369734
O6	C12	1.450452
C8	H20	1.088386
C8	H19	1.088623
C8	C9	1.517993
C9	H21	1.093676
C9	C10	1.517999
C9	H22	1.092401
C10	H23	1.089938
C10	H25	1.090422
C10	H24	1.091130
C11	C14	1.383861
C11	C13	1.390022
C12	H26	1.091749
C12	C15	1.504636
C12	H27	1.090888
C13	C16	1.384635
C14	C17	1.386050
C14	H28	1.081681
C15	H31	1.089614
C15	H30	1.089933
C15	H29	1.089865
C16	H32	1.081306
C16	C18	1.386370
C17	H33	1.081078
C17	C18	1.386396

Solvation input


CPCM Dielectric	-0.02686284Eh
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	-4428.05501961	Eh
Nuclear Repulsion	2257.18802201	Eh
Electronic Energy	-6685.24304162	Eh
One Electron Energy	-10626.64269569	Eh
Two Electron Energy	3941.39965407	Eh
Potential Energy	-8847.47987581	Eh
Kinetic Energy	4419.42485621	Eh
Virial Ratio	2.00195278
Dispersion correction	-0.017622916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.67458	79.60278	-0.07180
y	-9.34897	8.34534	-1.00363
z	-0.23716	1.91320	1.67605
μ [Debye]			4.96891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05501961	Eh
Final Single Point Energy	-4428.07264252
CPCM Dielectric	-0.02686284	Eh
Nuclear Repulsion	2257.18802201	Eh
Dispersion correction	-0.017622916	Eh

Report data

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