Profenofos_CONF434_gas

Title:	Profenofos_CONF434_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395684
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_CONF434_gas
Br	4.741785	1.129376	-0.202617
Cl	0.079634	0.487657	2.648845
S	-3.768442	-1.083978	0.405209
P	-2.127148	-0.333270	-0.594945
O	-0.890895	-0.910529	0.289437
O	-2.077699	1.200007	-0.168708
O	-2.059686	-0.637673	-2.035926
C	-4.038128	-2.629411	-0.538532
C	-2.987694	-3.705187	-0.316263
C	-2.781127	-4.085507	1.140668
C	0.372733	-0.418630	0.131236
C	-2.628643	2.236050	-0.995364
C	0.965294	0.247978	1.198124
C	1.085078	-0.602273	-1.042757
C	-4.127714	2.357486	-0.838389
C	2.268487	0.708346	1.102771
C	2.385838	-0.138353	-1.151874
C	2.970215	0.510197	-0.075452
H	-4.130310	-2.372527	-1.592400
H	-5.016528	-2.967353	-0.191511
H	-3.308717	-4.581736	-0.886640
H	-2.042472	-3.390717	-0.762859
H	-2.084750	-4.918780	1.227127
H	-2.374902	-3.254394	1.715713
H	-3.718332	-4.388737	1.610432
H	-2.131847	3.148399	-0.667928
H	-2.356234	2.061163	-2.037714
H	0.620685	-1.117030	-1.872810
H	-4.407542	2.490090	0.206123
H	-4.480089	3.226676	-1.394387
H	-4.650376	1.482455	-1.222789
H	2.716848	1.218541	1.943593
H	2.932327	-0.288512	-2.072352

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	1.880961
Cl2	C13	1.716517
S3	P4	2.063423
S3	C8	1.830776
P4	O5	1.625940
P4	O7	1.474326
P4	O6	1.592188
O5	C11	1.365192
O6	C12	1.435369
C8	H20	1.091739
C8	H19	1.088634
C8	C9	1.519904
C9	H21	1.093949
C9	C10	1.519856
C9	H22	1.091689
C10	H24	1.089240
C10	H25	1.091320
C10	H23	1.089385
C11	C14	1.385431
C11	C13	1.390592
C12	C15	1.512151
C12	H26	1.089220
C12	H27	1.091460
C13	C16	1.385404
C14	C17	1.385318
C14	H28	1.081491
C15	H29	1.089446
C15	H30	1.090318
C15	H31	1.089320
C16	H32	1.080883
C16	C18	1.385603
C17	C18	1.385929
C17	H33	1.080961

Total SCF energy

	Value	Units
Total Energy	-4428.04581750	Eh
Nuclear Repulsion	2239.63162771	Eh
Electronic Energy	-6667.67744521	Eh
One Electron Energy	-10591.17487479	Eh
Two Electron Energy	3923.49742957	Eh
Potential Energy	-8847.52087215	Eh
Kinetic Energy	4419.47505464	Eh
Virial Ratio	2.00193932
Dispersion correction	-0.017021110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.51339	73.77126	-0.74214
y	-23.46597	23.47927	0.01330
z	-6.94026	6.73778	-0.20248
μ [Debye]			1.95560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0458175	Eh
Final Single Point Energy	-4428.06283861
Nuclear Repulsion	2239.63162771	Eh
Dispersion correction	-0.017021110	Eh

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