Profenofos_CONF451_water

Title:	Profenofos_CONF451_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395258
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_CONF451_water
Br	4.657797	0.834319	1.330600
Cl	0.241509	2.490688	-1.513098
S	-2.125301	-2.010819	0.554654
P	-2.033754	-0.339991	-0.659548
O	-0.581701	-0.317462	-1.382440
O	-1.859768	0.842178	0.380110
O	-3.085470	-0.256512	-1.694113
C	-3.043996	-3.189914	-0.509942
C	-4.546805	-3.081221	-0.338636
C	-5.268355	-4.100442	-1.208133
C	0.594096	-0.062752	-0.728095
C	-2.945825	1.291274	1.226438
C	1.106486	1.229475	-0.725428
C	1.303165	-1.086788	-0.125660
C	-3.774393	2.346317	0.539568
C	2.319974	1.504606	-0.116582
C	2.517485	-0.827043	0.489694
C	3.010726	0.468134	0.493481
H	-2.683640	-4.170738	-0.197080
H	-2.736184	-3.053223	-1.546267
H	-4.803554	-3.238441	0.710956
H	-4.876575	-2.073534	-0.595811
H	-6.347955	-4.027274	-1.076093
H	-5.053398	-3.944245	-2.266416
H	-4.972887	-5.120223	-0.956052
H	-3.558861	0.439955	1.531360
H	-2.462723	1.685773	2.117864
H	0.915576	-2.096346	-0.148588
H	-4.311056	1.947307	-0.320543
H	-4.512406	2.728922	1.244654
H	-3.159452	3.184050	0.211516
H	2.705082	2.515284	-0.125809
H	3.060724	-1.638758	0.953256

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	1.883535
Cl2	C13	1.720252
S3	P4	2.067446
S3	C8	1.835110
P4	O5	1.622202
P4	O6	1.583882
P4	O7	1.477633
O5	C11	1.369505
O6	C12	1.448267
C8	H19	1.090759
C8	C9	1.516441
C8	H20	1.089680
C9	H22	1.091018
C9	H21	1.091916
C9	C10	1.521667
C10	H25	1.091238
C10	H24	1.091131
C10	H23	1.090103
C11	C14	1.383603
C11	C13	1.390108
C12	C15	1.507127
C12	H26	1.092490
C12	H27	1.087960
C13	C16	1.385259
C14	C17	1.385894
C14	H28	1.081646
C15	H30	1.090044
C15	H31	1.089756
C15	H29	1.089499
C16	C18	1.386935
C16	H32	1.081602
C17	C18	1.385924
C17	H33	1.081147

Solvation input


CPCM Dielectric	-0.02662767Eh
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	-4428.05461076	Eh
Nuclear Repulsion	2222.80207384	Eh
Electronic Energy	-6650.85668460	Eh
One Electron Energy	-10558.03734052	Eh
Two Electron Energy	3907.18065593	Eh
Potential Energy	-8847.48449883	Eh
Kinetic Energy	4419.42988807	Eh
Virial Ratio	2.00195155
Dispersion correction	-0.016440708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.01701	81.73117	-0.28583
y	-26.55033	25.37872	-1.17161
z	-10.18609	11.91230	1.72621
μ [Debye]			5.35240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05461076	Eh
Final Single Point Energy	-4428.07105147
CPCM Dielectric	-0.02662767	Eh
Nuclear Repulsion	2222.80207384	Eh
Dispersion correction	-0.016440708	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License