Profenofos_CONF616_gas

Title:	Profenofos_CONF616_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395638
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_CONF616_gas
Br	4.321637	-1.051338	0.005037
Cl	0.040789	0.984830	2.802986
S	-2.519564	-0.832688	1.011248
P	-2.394763	0.769519	-0.297249
O	-1.066932	1.603322	0.171932
O	-3.512896	1.764154	0.232840
O	-2.406894	0.418967	-1.730009
C	-2.328515	-2.229755	-0.157371
C	-0.885789	-2.528524	-0.519855
C	-0.774816	-3.769970	-1.394281
C	0.153776	1.003899	0.112368
C	-4.170855	2.679022	-0.660227
C	0.793972	0.653848	1.296970
C	0.773434	0.749361	-1.101373
C	-3.282095	3.829600	-1.075221
C	2.039983	0.047378	1.268973
C	2.017841	0.143254	-1.141459
C	2.639050	-0.210316	0.046250
H	-2.934494	-2.037854	-1.041692
H	-2.779774	-3.070228	0.373773
H	-0.460989	-1.674327	-1.047563
H	-0.297847	-2.655014	0.391609
H	0.265209	-3.970613	-1.649962
H	-1.165700	-4.655364	-0.890342
H	-1.325256	-3.649050	-2.328221
H	-4.537830	2.137852	-1.534484
H	-5.033665	3.037175	-0.100687
H	0.271775	1.023501	-2.019391
H	-3.864477	4.540850	-1.661678
H	-2.880130	4.354584	-0.209806
H	-2.450992	3.495972	-1.695832
H	2.523374	-0.220732	2.197731
H	2.489152	-0.052817	-2.094083

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	1.881519
Cl2	C13	1.716076
S3	P4	2.072392
S3	C8	1.831384
P4	O5	1.636610
P4	O6	1.587613
P4	O7	1.475071
O5	C11	1.361243
O6	C12	1.437867
C8	H20	1.091853
C8	H19	1.089064
C8	C9	1.517273
C9	H21	1.090222
C9	C10	1.522539
C9	H22	1.091990
C10	H23	1.089625
C10	H25	1.090802
C10	H24	1.091177
C11	C13	1.391283
C11	C14	1.386338
C12	C15	1.511934
C12	H27	1.088944
C12	H26	1.091724
C13	C16	1.386049
C14	C17	1.384746
C14	H28	1.081467
C15	H30	1.089095
C15	H29	1.090402
C15	H31	1.089586
C16	H32	1.080806
C16	C18	1.385763
C17	H33	1.080773
C17	C18	1.386205

Total SCF energy

	Value	Units
Total Energy	-4428.04486141	Eh
Nuclear Repulsion	2292.41285532	Eh
Electronic Energy	-6720.45771673	Eh
One Electron Energy	-10696.65358621	Eh
Two Electron Energy	3976.19586949	Eh
Potential Energy	-8847.51538789	Eh
Kinetic Energy	4419.47052648	Eh
Virial Ratio	2.00194013
Dispersion correction	-0.018591484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.02872	58.65143	-0.37729
y	4.58012	-4.54887	0.03126
z	-16.41275	16.07948	-0.33327
μ [Debye]			1.28201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04486141	Eh
Final Single Point Energy	-4428.06345289
Nuclear Repulsion	2292.41285532	Eh
Dispersion correction	-0.018591484	Eh

Report data

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