Profenofos_CONF583_gas

Title:	Profenofos_CONF583_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395649
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_CONF583_gas
Br	4.224193	-1.282586	-0.331079
Cl	0.159047	0.593674	2.870352
S	-2.862062	-0.598289	1.032814
P	-2.356213	0.993309	-0.197977
O	-0.981638	1.637598	0.383987
O	-3.297920	2.170622	0.299032
O	-2.329404	0.644064	-1.630218
C	-2.571556	-2.022096	-0.076596
C	-1.115903	-2.443511	-0.160160
C	-0.951666	-3.709013	-0.989715
C	0.195318	0.974712	0.202990
C	-4.659840	2.234570	-0.149034
C	0.845547	0.430819	1.305693
C	0.764100	0.850452	-1.055923
C	-4.781520	3.002809	-1.445313
C	2.050969	-0.237189	1.151933
C	1.964321	0.181484	-1.221232
C	2.597577	-0.363834	-0.114858
H	-2.980141	-1.788242	-1.058588
H	-3.182543	-2.817340	0.355129
H	-0.528897	-1.638941	-0.606151
H	-0.721015	-2.595711	0.846367
H	-1.315441	-3.566051	-2.008080
H	0.097161	-3.997099	-1.053075
H	-1.498377	-4.547941	-0.556053
H	-5.076803	1.227782	-0.247051
H	-5.201895	2.731973	0.654160
H	0.259478	1.276679	-1.911552
H	-4.370428	4.007268	-1.346475
H	-4.266259	2.495205	-2.259187
H	-5.833908	3.097167	-1.715887
H	2.543114	-0.654560	2.019214
H	2.393966	0.087282	-2.208604

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	1.880621
Cl2	C13	1.716380
S3	P4	2.074588
S3	C8	1.828226
P4	O7	1.474451
P4	O6	1.587418
P4	O5	1.625807
O5	C11	1.362866
O6	C12	1.435158
C8	C9	1.517728
C8	H20	1.091835
C8	H19	1.089008
C9	H21	1.091246
C9	C10	1.522048
C9	H22	1.091878
C10	H24	1.089516
C10	H25	1.091218
C10	H23	1.090797
C11	C13	1.390889
C11	C14	1.387017
C12	H26	1.094115
C12	H27	1.089199
C12	C15	1.511733
C13	C16	1.386694
C14	C17	1.383971
C14	H28	1.080932
C15	H29	1.089818
C15	H30	1.088828
C15	H31	1.090704
C16	C18	1.385489
C16	H32	1.081010
C17	H33	1.080913
C17	C18	1.386524

Total SCF energy

	Value	Units
Total Energy	-4428.04719548	Eh
Nuclear Repulsion	2282.90764949	Eh
Electronic Energy	-6710.95484497	Eh
One Electron Energy	-10677.55185818	Eh
Two Electron Energy	3966.59701321	Eh
Potential Energy	-8847.51892357	Eh
Kinetic Energy	4419.47172809	Eh
Virial Ratio	2.00194038
Dispersion correction	-0.018496354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.01814	64.28079	-0.73734
y	4.16586	-4.47207	-0.30622
z	-11.36665	11.17945	-0.18720
μ [Debye]			2.08441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04719548	Eh
Final Single Point Energy	-4428.06569183
Nuclear Repulsion	2282.90764949	Eh
Dispersion correction	-0.018496354	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License