Profenofos_CONF824_water

Title:	Profenofos_CONF824_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395120
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_CONF824_water
Br	4.724031	1.564587	-0.869070
Cl	0.203331	1.553832	2.279042
S	-3.374466	-1.185842	1.167129
P	-1.895336	-0.629396	-0.150804
O	-0.557242	-0.813405	0.755175
O	-1.980125	0.954367	-0.223078
O	-1.862724	-1.349980	-1.445724
C	-3.669277	-2.929815	0.676679
C	-4.696000	-3.065664	-0.430744
C	-4.983343	-4.530176	-0.726436
C	0.635092	-0.269913	0.345471
C	-2.657432	1.632061	-1.309772
C	1.119655	0.854928	1.002127
C	1.372222	-0.844462	-0.675252
C	-4.156451	1.476302	-1.251650
C	2.341608	1.404860	0.649925
C	2.593933	-0.303145	-1.042168
C	3.063945	0.820060	-0.379006
H	-4.020511	-3.403833	1.594282
H	-2.720272	-3.399537	0.419529
H	-5.616796	-2.559102	-0.134576
H	-4.336181	-2.566028	-1.331443
H	-5.726687	-4.626951	-1.517753
H	-4.084286	-5.056203	-1.050786
H	-5.369871	-5.045101	0.154461
H	-2.371032	2.675669	-1.197856
H	-2.258357	1.275161	-2.259850
H	1.003636	-1.730718	-1.174149
H	-4.559137	1.805810	-0.294325
H	-4.598848	2.095858	-2.032171
H	-4.474412	0.448664	-1.430003
H	2.705852	2.277494	1.175074
H	3.159623	-0.765370	-1.838992

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	1.884242
Cl2	C13	1.720066
S3	C8	1.835455
S3	P4	2.057767
P4	O5	1.626393
P4	O7	1.482269
P4	O6	1.587677
O5	C11	1.372917
O6	C12	1.448764
C8	H20	1.089668
C8	H19	1.090896
C8	C9	1.516246
C9	H22	1.091038
C9	C10	1.521445
C9	H21	1.091873
C10	H25	1.091115
C10	H23	1.090004
C10	H24	1.090968
C11	C14	1.383959
C11	C13	1.389700
C12	H26	1.087965
C12	C15	1.508210
C12	H27	1.090544
C13	C16	1.385511
C14	C17	1.385723
C14	H28	1.081759
C15	H29	1.089588
C15	H31	1.090389
C15	H30	1.090311
C16	C18	1.386528
C16	H32	1.081640
C17	C18	1.386465
C17	H33	1.081011

Solvation input


CPCM Dielectric	-0.02371364Eh
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	-4428.05409989	Eh
Nuclear Repulsion	2210.13899000	Eh
Electronic Energy	-6638.19308989	Eh
One Electron Energy	-10533.02031406	Eh
Two Electron Energy	3894.82722417	Eh
Potential Energy	-8847.47985752	Eh
Kinetic Energy	4419.42575763	Eh
Virial Ratio	2.00195237
Dispersion correction	-0.016450197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.96900	81.94359	-1.02541
y	-33.56561	33.40959	-0.15603
z	-5.01351	4.73522	-0.27829
μ [Debye]			2.72963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05409989	Eh
Final Single Point Energy	-4428.07055009
CPCM Dielectric	-0.02371364	Eh
Nuclear Repulsion	2210.13899	Eh
Dispersion correction	-0.016450197	Eh

Report data

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