Profenofos_CONF259_water

Title:	Profenofos_CONF259_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395307
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_CONF259_water
Br	4.470064	0.632584	1.370127
Cl	0.265307	2.148744	-1.851277
S	-2.684581	-1.693563	0.825545
P	-2.274074	-0.205624	-0.551829
O	-0.829739	-0.495037	-1.231416
O	-1.892518	1.022927	0.373690
O	-3.292646	-0.039415	-1.610880
C	-3.953187	-2.714635	-0.019777
C	-3.400062	-3.888401	-0.803232
C	-2.551722	-3.510721	-2.004092
C	0.366620	-0.243874	-0.616838
C	-2.881511	1.762579	1.127749
C	1.003657	0.972621	-0.834604
C	0.966434	-1.202921	0.179635
C	-3.465140	2.884201	0.306866
C	2.231926	1.239016	-0.252507
C	2.194044	-0.950479	0.771302
C	2.811082	0.271586	0.555193
H	-4.565946	-2.060389	-0.637731
H	-4.580878	-3.065272	0.799523
H	-2.836160	-4.541963	-0.134571
H	-4.266729	-4.466384	-1.136268
H	-3.075351	-2.818018	-2.664368
H	-1.609255	-3.050212	-1.707130
H	-2.302257	-4.397035	-2.587430
H	-3.658389	1.085436	1.489877
H	-2.346557	2.144709	1.994881
H	0.479586	-2.157050	0.332709
H	-4.128105	3.476049	0.937923
H	-2.685294	3.544417	-0.072432
H	-4.048954	2.512271	-0.534307
H	2.713120	2.191296	-0.430098
H	2.649245	-1.708851	1.392910

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	1.883257
Cl2	C13	1.721061
S3	C8	1.834807
S3	P4	2.068728
P4	O6	1.584774
P4	O5	1.622252
P4	O7	1.478751
O5	C11	1.368234
O6	C12	1.446996
C8	H19	1.088751
C8	H20	1.090043
C8	C9	1.515743
C9	H22	1.093659
C9	C10	1.518021
C9	H21	1.091896
C10	H23	1.090866
C10	H24	1.090183
C10	H25	1.089986
C11	C14	1.383444
C11	C13	1.390359
C12	H27	1.088171
C12	C15	1.507484
C12	H26	1.092336
C13	C16	1.385080
C14	C17	1.385938
C14	H28	1.082042
C15	H29	1.089972
C15	H31	1.089377
C15	H30	1.089914
C16	C18	1.386983
C16	H32	1.081630
C17	H33	1.081079
C17	C18	1.385959

Solvation input


CPCM Dielectric	-0.02627652Eh
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	-4428.05367766	Eh
Nuclear Repulsion	2257.61930089	Eh
Electronic Energy	-6685.67297856	Eh
One Electron Energy	-10627.80201635	Eh
Two Electron Energy	3942.12903780	Eh
Potential Energy	-8847.48782193	Eh
Kinetic Energy	4419.43414427	Eh
Virial Ratio	2.00195037
Dispersion correction	-0.017636884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.97745	71.53379	-0.44367
y	-20.97700	20.04102	-0.93598
z	-12.52046	14.38282	1.86235
μ [Debye]			5.41663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05367766	Eh
Final Single Point Energy	-4428.07131455
CPCM Dielectric	-0.02627652	Eh
Nuclear Repulsion	2257.61930089	Eh
Dispersion correction	-0.017636884	Eh

Report data

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