Profenofos_CONF801_gas

Title:	Profenofos_CONF801_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395584
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_CONF801_gas
Br	4.278633	1.610264	1.073054
Cl	0.142854	-2.014683	1.240815
S	-3.407250	-1.448731	-1.877993
P	-2.021659	-0.011874	-1.390282
O	-0.632814	-0.872501	-1.345584
O	-2.167316	0.365255	0.156937
O	-2.056387	1.113573	-2.336468
C	-3.128954	-2.784957	-0.657354
C	-3.741780	-2.536313	0.709883
C	-3.593424	-3.759672	1.604927
C	0.473449	-0.288336	-0.802809
C	-2.525332	1.685091	0.597078
C	0.957511	-0.743487	0.417738
C	1.128199	0.745512	-1.454018
C	-1.292441	2.502777	0.904770
C	2.095284	-0.186278	0.978416
C	2.261759	1.316581	-0.900415
C	2.738083	0.846069	0.313344
H	-2.061458	-2.991223	-0.592283
H	-3.591258	-3.653012	-1.131785
H	-3.260973	-1.678624	1.178731
H	-4.797310	-2.281746	0.594333
H	-4.095793	-4.631253	1.182579
H	-2.544266	-4.021550	1.750308
H	-4.024196	-3.577159	2.589058
H	-3.144349	2.183707	-0.150669
H	-3.131751	1.539230	1.490978
H	0.747067	1.100022	-2.402106
H	-1.586123	3.463928	1.328216
H	-0.651754	1.998883	1.628304
H	-0.710885	2.697911	0.004552
H	2.461653	-0.557166	1.925349
H	2.762962	2.122688	-1.417390

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	1.880013
Cl2	C13	1.719611
S3	P4	2.054819
S3	C8	1.831095
P4	O5	1.634493
P4	O6	1.599165
P4	O7	1.470750
O5	C11	1.363698
O6	C12	1.436616
C8	H19	1.089187
C8	C9	1.518788
C8	H20	1.091938
C9	H22	1.091925
C9	C10	1.523063
C9	H21	1.089323
C10	H23	1.091057
C10	H24	1.091077
C10	H25	1.089674
C11	C13	1.389681
C11	C14	1.386222
C12	H27	1.089989
C12	H26	1.091295
C12	C15	1.511061
C13	C16	1.385413
C14	H28	1.081577
C14	C17	1.384758
C15	H30	1.089904
C15	H29	1.090581
C15	H31	1.089347
C16	H32	1.080956
C16	C18	1.386092
C17	H33	1.080868
C17	C18	1.386174

Total SCF energy

	Value	Units
Total Energy	-4428.04513124	Eh
Nuclear Repulsion	2284.90185835	Eh
Electronic Energy	-6712.94698960	Eh
One Electron Energy	-10681.11990026	Eh
Two Electron Energy	3968.17291067	Eh
Potential Energy	-8847.50580270	Eh
Kinetic Energy	4419.46067145	Eh
Virial Ratio	2.00194242
Dispersion correction	-0.019642253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.10185	63.87308	-0.22877
y	-19.77531	19.51418	-0.26113
z	-2.89014	3.98895	1.09881
μ [Debye]			2.92904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04513124	Eh
Final Single Point Energy	-4428.0647735
Nuclear Repulsion	2284.90185835	Eh
Dispersion correction	-0.019642253	Eh

Report data

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