Profenofos_CONF131_gas

Title:	Profenofos_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395747
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_CONF131_gas
Br	4.538895	0.473771	1.385106
Cl	0.400728	2.235808	-1.788794
S	-2.557856	-1.564461	0.905314
P	-2.242837	-0.090758	-0.530546
O	-0.806585	-0.375130	-1.225304
O	-1.870492	1.160334	0.379604
O	-3.312151	0.004062	-1.531966
C	-3.565160	-2.741984	-0.063625
C	-2.767204	-3.555658	-1.066565
C	-3.641872	-4.594285	-1.756201
C	0.390224	-0.182505	-0.603899
C	-2.882174	1.893341	1.087922
C	1.081984	1.008004	-0.800844
C	0.951345	-1.177552	0.178634
C	-3.506950	2.959697	0.218089
C	2.322427	1.204129	-0.215908
C	2.189063	-0.991793	0.772156
C	2.864070	0.201850	0.573772
H	-4.368626	-2.187293	-0.546593
H	-4.015859	-3.389774	0.690860
H	-2.331435	-2.889633	-1.813757
H	-1.933726	-4.045131	-0.557554
H	-4.068361	-5.297990	-1.039599
H	-4.467118	-4.124552	-2.292388
H	-3.066453	-5.170323	-2.480152
H	-3.638754	1.207096	1.479596
H	-2.368965	2.333260	1.942304
H	0.411892	-2.103662	0.322647
H	-4.051134	2.524518	-0.618306
H	-4.207794	3.547791	0.811306
H	-2.748700	3.635375	-0.175775
H	2.848142	2.134349	-0.379205
H	2.615638	-1.775432	1.382046

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	1.880756
Cl2	C13	1.716874
S3	C8	1.827584
S3	P4	2.081521
P4	O6	1.591303
P4	O5	1.620610
P4	O7	1.468082
O5	C11	1.362204
O6	C12	1.436146
C8	H20	1.091792
C8	H19	1.089265
C8	C9	1.518120
C9	C10	1.522954
C9	H21	1.091687
C9	H22	1.092411
C10	H23	1.091152
C10	H25	1.089510
C10	H24	1.090494
C11	C14	1.384678
C11	C13	1.390910
C12	H27	1.089441
C12	C15	1.511314
C12	H26	1.093963
C13	C16	1.385393
C14	C17	1.385179
C14	H28	1.081401
C15	H30	1.090387
C15	H29	1.088611
C15	H31	1.089318
C16	C18	1.386194
C16	H32	1.080903
C17	H33	1.080751
C17	C18	1.385559

Total SCF energy

	Value	Units
Total Energy	-4428.04546310	Eh
Nuclear Repulsion	2241.23564758	Eh
Electronic Energy	-6669.28111068	Eh
One Electron Energy	-10594.11222872	Eh
Two Electron Energy	3924.83111804	Eh
Potential Energy	-8847.51391668	Eh
Kinetic Energy	4419.46845358	Eh
Virial Ratio	2.00194073
Dispersion correction	-0.016870303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.99875	73.65510	-0.34365
y	-21.82494	21.30682	-0.51812
z	-13.10801	14.07644	0.96843
μ [Debye]			2.92516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0454631	Eh
Final Single Point Energy	-4428.0623334
Nuclear Repulsion	2241.23564758	Eh
Dispersion correction	-0.016870303	Eh

Report data

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