Profenofos_CONF517_water

Title:	Profenofos_CONF517_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395237
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_CONF517_water
Br	4.651289	-0.338825	-0.055834
Cl	0.161198	2.760300	-0.783320
S	-2.692890	-1.674593	0.813765
P	-2.336110	0.161509	-0.047731
O	-1.180269	0.767883	0.931541
O	-3.594376	1.029649	0.367080
O	-1.966683	0.161719	-1.481384
C	-3.615597	-2.502112	-0.547473
C	-2.727433	-3.204312	-1.554879
C	-1.904006	-4.333780	-0.963414
C	0.143279	0.499426	0.690138
C	-3.834589	2.358260	-0.168120
C	0.894863	1.362043	-0.099105
C	0.747486	-0.605102	1.265217
C	-3.387078	3.419838	0.801233
C	2.241004	1.120608	-0.323011
C	2.091782	-0.860555	1.050635
C	2.825010	0.001869	0.250613
H	-4.273265	-1.773067	-1.018242
H	-4.256105	-3.216066	-0.027768
H	-3.390082	-3.601731	-2.328564
H	-2.079764	-2.480019	-2.050027
H	-1.192643	-3.970918	-0.220455
H	-2.540512	-5.076966	-0.480696
H	-1.331768	-4.842201	-1.739208
H	-3.345005	2.467713	-1.136641
H	-4.908888	2.406760	-0.332539
H	0.171227	-1.267773	1.897019
H	-2.306767	3.423518	0.937805
H	-3.674860	4.395160	0.409277
H	-3.863400	3.298371	1.773522
H	2.809341	1.803469	-0.939621
H	2.544000	-1.728894	1.508976

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	1.882891
Cl2	C13	1.720912
S3	P4	2.059305
S3	C8	1.840963
P4	O6	1.583972
P4	O5	1.631757
P4	O7	1.480485
O5	C11	1.371905
O6	C12	1.452360
C8	H19	1.088879
C8	C9	1.515515
C8	H20	1.090905
C9	H22	1.090526
C9	H21	1.093451
C9	C10	1.517749
C10	H23	1.090731
C10	H25	1.089864
C10	H24	1.091092
C11	C13	1.389925
C11	C14	1.384111
C12	H26	1.090736
C12	H27	1.087890
C12	C15	1.505609
C13	C16	1.385828
C14	C17	1.385075
C14	H28	1.081842
C15	H30	1.089817
C15	H29	1.088916
C15	H31	1.089487
C16	C18	1.386248
C16	H32	1.081441
C17	C18	1.386158
C17	H33	1.081014

Solvation input


CPCM Dielectric	-0.02524555Eh
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	-4428.05431902	Eh
Nuclear Repulsion	2244.89699866	Eh
Electronic Energy	-6672.95131768	Eh
One Electron Energy	-10602.72005520	Eh
Two Electron Energy	3929.76873752	Eh
Potential Energy	-8847.48411608	Eh
Kinetic Energy	4419.42979706	Eh
Virial Ratio	2.00195150
Dispersion correction	-0.017082875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.02423	69.88449	-1.13975
y	-10.23055	9.74660	-0.48395
z	-1.86406	2.52942	0.66536
μ [Debye]			3.57295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05431902	Eh
Final Single Point Energy	-4428.07140189
CPCM Dielectric	-0.02524555	Eh
Nuclear Repulsion	2244.89699866	Eh
Dispersion correction	-0.017082875	Eh

Report data

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