Profenofos_CONF521_water

Title:	Profenofos_CONF521_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395234
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_CONF521_water
Br	4.676347	1.359059	0.216523
Cl	-0.015018	-0.747679	2.178597
S	-3.663900	-1.292929	-0.849572
P	-2.070129	-0.020973	-1.068427
O	-0.810058	-0.954260	-0.641579
O	-2.023268	1.050624	0.105623
O	-2.029308	0.532645	-2.441977
C	-3.540083	-1.848856	0.900594
C	-2.795078	-3.158916	1.070438
C	-3.453546	-4.331102	0.363564
C	0.431987	-0.399458	-0.458438
C	-2.646066	2.353267	-0.015181
C	0.932419	-0.255146	0.829611
C	1.205113	-0.025402	-1.543824
C	-4.152522	2.283993	-0.013740
C	2.199594	0.266129	1.037557
C	2.473527	0.497604	-1.351876
C	2.956367	0.643895	-0.060762
H	-4.578537	-1.951220	1.218578
H	-3.105431	-1.046959	1.494914
H	-1.761441	-3.050706	0.741000
H	-2.754531	-3.355851	2.145452
H	-4.483075	-4.469046	0.697949
H	-3.470213	-4.193711	-0.718610
H	-2.913845	-5.256704	0.564023
H	-2.284310	2.904277	0.850455
H	-2.270222	2.847965	-0.911112
H	0.825278	-0.158659	-2.547825
H	-4.528571	1.745419	0.855998
H	-4.545485	3.300241	0.027977
H	-4.548942	1.816186	-0.914604
H	2.573983	0.372438	2.046670
H	3.063804	0.780921	-2.212168

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	1.883263
Cl2	C13	1.720462
S3	C8	1.840507
S3	P4	2.050823
P4	O5	1.625116
P4	O7	1.481485
P4	O6	1.590255
O5	C11	1.372597
O6	C12	1.448913
C8	C9	1.516620
C8	H19	1.090862
C8	H20	1.088659
C9	H22	1.093656
C9	C10	1.518970
C9	H21	1.090250
C10	H25	1.090046
C10	H24	1.090988
C10	H23	1.091225
C11	C13	1.389363
C11	C14	1.384090
C12	H27	1.090265
C12	C15	1.508049
C12	H26	1.088028
C13	C16	1.385894
C14	H28	1.081689
C14	C17	1.385371
C15	H30	1.090376
C15	H31	1.089747
C15	H29	1.089917
C16	C18	1.386260
C16	H32	1.081563
C17	C18	1.386186
C17	H33	1.081110

Solvation input


CPCM Dielectric	-0.02547655Eh
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	-4428.05517118	Eh
Nuclear Repulsion	2255.91786789	Eh
Electronic Energy	-6683.97303907	Eh
One Electron Energy	-10623.96459949	Eh
Two Electron Energy	3939.99156042	Eh
Potential Energy	-8847.47430706	Eh
Kinetic Energy	4419.41913588	Eh
Virial Ratio	2.00195411
Dispersion correction	-0.018136065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.16047	73.55150	-0.60897
y	-20.61322	20.72736	0.11414
z	-0.86043	2.65333	1.79290
μ [Debye]			4.82163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05517118	Eh
Final Single Point Energy	-4428.07330724
CPCM Dielectric	-0.02547655	Eh
Nuclear Repulsion	2255.91786789	Eh
Dispersion correction	-0.018136065	Eh

Report data

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