Profenofos_CONF183_water

Title:	Profenofos_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395333
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_CONF183_water
Br	4.377972	-1.056652	0.251823
Cl	-0.160822	1.266426	2.324613
S	-2.680771	-0.589674	0.607273
P	-2.242273	0.625537	-1.007190
O	-0.998933	1.540437	-0.475412
O	-3.353150	1.737646	-1.169351
O	-1.966072	-0.090937	-2.271525
C	-2.979523	-2.220195	-0.193850
C	-1.849077	-3.199959	0.062048
C	-0.504731	-2.793410	-0.515960
C	0.236800	0.965386	-0.326277
C	-4.239603	2.238636	-0.144654
C	0.745118	0.763702	0.951162
C	0.991148	0.602031	-1.430094
C	-3.527887	3.008384	0.938925
C	1.985061	0.170774	1.131821
C	2.230141	0.006938	-1.265940
C	2.709838	-0.215752	0.015719
H	-3.150489	-2.068270	-1.257466
H	-3.911585	-2.580316	0.239267
H	-1.756241	-3.377945	1.135550
H	-2.165806	-4.150230	-0.376994
H	-0.570042	-2.594052	-1.586013
H	-0.109371	-1.901366	-0.029013
H	0.226604	-3.588834	-0.372427
H	-4.932860	2.882533	-0.681592
H	-4.808469	1.404583	0.268993
H	0.615929	0.790331	-2.426359
H	-4.278592	3.450437	1.594256
H	-2.892069	2.375848	1.558500
H	-2.923971	3.817195	0.528763
H	2.361541	0.013872	2.133530
H	2.801100	-0.275961	-2.139394

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	1.882958
Cl2	C13	1.720415
S3	C8	1.841100
S3	P4	2.067730
P4	O7	1.479245
P4	O6	1.580231
P4	O5	1.632705
O5	C11	1.371117
O6	C12	1.444574
C8	H20	1.089044
C8	C9	1.517672
C8	H19	1.087929
C9	H21	1.092110
C9	H22	1.093659
C9	C10	1.518763
C10	H25	1.090024
C10	H23	1.090423
C10	H24	1.090490
C11	C13	1.389573
C11	C14	1.385453
C12	H27	1.091035
C12	H26	1.087893
C12	C15	1.507712
C13	C16	1.386239
C14	H28	1.081106
C14	C17	1.384264
C15	H31	1.089552
C15	H30	1.090064
C15	H29	1.090150
C16	H32	1.081562
C16	C18	1.385781
C17	H33	1.081179
C17	C18	1.386488

Solvation input


CPCM Dielectric	-0.02456965Eh
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	-4428.05264189	Eh
Nuclear Repulsion	2313.63572326	Eh
Electronic Energy	-6741.68836516	Eh
One Electron Energy	-10739.84322704	Eh
Two Electron Energy	3998.15486188	Eh
Potential Energy	-8847.48653917	Eh
Kinetic Energy	4419.43389728	Eh
Virial Ratio	2.00195019
Dispersion correction	-0.019753002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.44279	61.38076	-1.06203
y	2.18681	-2.41330	-0.22650
z	-6.07661	7.22679	1.15019
μ [Debye]			4.02066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05264189	Eh
Final Single Point Energy	-4428.07239489
CPCM Dielectric	-0.02456965	Eh
Nuclear Repulsion	2313.63572326	Eh
Dispersion correction	-0.019753002	Eh

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