Profenofos_CONF127_gas

Title:	Profenofos_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395749
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_CONF127_gas
Br	4.512493	0.609610	1.349409
Cl	0.312991	2.300925	-1.782422
S	-2.506003	-1.594038	0.907095
P	-2.253346	-0.103390	-0.523611
O	-0.822875	-0.348784	-1.244926
O	-1.893091	1.148525	0.390401
O	-3.340863	-0.025859	-1.506629
C	-3.518047	-2.782843	-0.042867
C	-2.733179	-3.573428	-1.074338
C	-3.606182	-4.625355	-1.745574
C	0.375319	-0.133780	-0.632770
C	-2.906432	1.852389	1.124763
C	1.033059	1.078019	-0.816154
C	0.968603	-1.124666	0.131123
C	-3.553785	2.927354	0.282884
C	2.270236	1.300218	-0.233688
C	2.203550	-0.913259	0.721722
C	2.843333	0.302074	0.539018
H	-4.344793	-2.239751	-0.498853
H	-3.935269	-3.444490	0.718777
H	-2.332960	-2.893553	-1.828786
H	-1.875617	-4.049180	-0.593200
H	-3.999080	-5.340726	-1.021410
H	-4.454766	-4.169552	-2.256711
H	-3.039513	-5.186539	-2.487844
H	-3.650029	1.148587	1.510104
H	-2.390570	2.281716	1.982909
H	0.455351	-2.067010	0.264677
H	-2.808853	3.622219	-0.102783
H	-4.098271	2.500990	-0.557898
H	-4.258656	3.492220	0.893624
H	2.768390	2.247495	-0.384733
H	2.654386	-1.693323	1.318573

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	1.880800
Cl2	C13	1.716878
S3	C8	1.827544
S3	P4	2.081535
P4	O6	1.591381
P4	O5	1.620728
P4	O7	1.468002
O5	C11	1.362582
O6	C12	1.435818
C8	H20	1.091766
C8	H19	1.089211
C8	C9	1.518214
C9	C10	1.522906
C9	H21	1.091603
C9	H22	1.092358
C10	H23	1.091118
C10	H25	1.089498
C10	H24	1.090464
C11	C14	1.384693
C11	C13	1.390938
C12	H27	1.089426
C12	C15	1.511084
C12	H26	1.093966
C13	C16	1.385369
C14	C17	1.385133
C14	H28	1.081331
C15	H31	1.090376
C15	H30	1.088653
C15	H29	1.089266
C16	C18	1.386292
C16	H32	1.080882
C17	H33	1.080733
C17	C18	1.385546

Total SCF energy

	Value	Units
Total Energy	-4428.04541748	Eh
Nuclear Repulsion	2242.39981767	Eh
Electronic Energy	-6670.44523515	Eh
One Electron Energy	-10596.44138711	Eh
Two Electron Energy	3925.99615196	Eh
Potential Energy	-8847.51655570	Eh
Kinetic Energy	4419.47113822	Eh
Virial Ratio	2.00194011
Dispersion correction	-0.016883189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.51452	73.19235	-0.32217
y	-23.44111	22.90816	-0.53295
z	-12.55590	13.53010	0.97420
μ [Debye]			2.93894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04541748	Eh
Final Single Point Energy	-4428.06230067
Nuclear Repulsion	2242.39981767	Eh
Dispersion correction	-0.016883189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License