Profenofos_CONF271_gas

Title:	Profenofos_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395716
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_CONF271_gas
Br	3.960225	-1.574939	0.133427
Cl	-0.218643	1.511076	1.965469
S	-2.802644	-0.905944	0.664015
P	-2.672507	0.345231	-0.996706
O	-1.302250	1.195057	-0.708804
O	-3.740988	1.496883	-0.806935
O	-2.731551	-0.336979	-2.296628
C	-2.951964	-2.546970	-0.139466
C	-1.638280	-3.128087	-0.630760
C	-0.574695	-3.271443	0.445009
C	-0.116121	0.550440	-0.544764
C	-3.890298	2.263363	0.396880
C	0.522439	0.631878	0.687458
C	0.476014	-0.163047	-1.575218
C	-3.317286	3.650456	0.229359
C	1.742491	0.009475	0.894084
C	1.692096	-0.795874	-1.379128
C	2.316772	-0.705766	-0.145183
H	-3.683096	-2.477153	-0.942096
H	-3.381851	-3.169766	0.647637
H	-1.869483	-4.110762	-1.053607
H	-1.265137	-2.525372	-1.459383
H	-0.277835	-2.302208	0.845580
H	-0.927454	-3.882091	1.278178
H	0.320636	-3.746090	0.044607
H	-4.961895	2.301683	0.592024
H	-3.426446	1.755966	1.247848
H	-0.019538	-0.220730	-2.534987
H	-3.763761	4.160616	-0.623188
H	-3.530876	4.238974	1.121887
H	-2.237807	3.624554	0.095004
H	2.223908	0.081747	1.859106
H	2.142648	-1.351814	-2.189167

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	1.879900
Cl2	C13	1.719158
S3	C8	1.833261
S3	P4	2.083355
P4	O5	1.637894
P4	O6	1.582393
P4	O7	1.469249
O5	C11	1.359905
O6	C12	1.434906
C8	C9	1.518167
C8	H20	1.091883
C8	H19	1.087954
C9	H21	1.094488
C9	H22	1.090466
C9	C10	1.519554
C10	H23	1.089954
C10	H24	1.091559
C10	H25	1.089600
C11	C13	1.390238
C11	C14	1.386190
C12	H26	1.089894
C12	H27	1.093964
C12	C15	1.510110
C13	C16	1.385138
C14	H28	1.081691
C14	C17	1.384838
C15	H31	1.088116
C15	H29	1.089238
C15	H30	1.090220
C16	C18	1.386162
C16	H32	1.080858
C17	C18	1.385987
C17	H33	1.080847

Total SCF energy

	Value	Units
Total Energy	-4428.04548870	Eh
Nuclear Repulsion	2325.79298468	Eh
Electronic Energy	-6753.83847338	Eh
One Electron Energy	-10762.98254419	Eh
Two Electron Energy	4009.14407081	Eh
Potential Energy	-8847.51082297	Eh
Kinetic Energy	4419.46533428	Eh
Virial Ratio	2.00194145
Dispersion correction	-0.020614426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.69238	56.54107	-0.15131
y	5.90243	-5.98122	-0.07879
z	-3.98065	4.73860	0.75795
μ [Debye]			1.97476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0454887	Eh
Final Single Point Energy	-4428.06610312
Nuclear Repulsion	2325.79298468	Eh
Dispersion correction	-0.020614426	Eh

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