Profenofos_CONF432_gas

Title:	Profenofos_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395685
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_CONF432_gas
Br	4.426249	-0.790847	-0.255629
Cl	0.254275	2.791710	-0.431223
S	-3.056654	-1.539554	0.635966
P	-2.445872	0.360883	0.082003
O	-1.220996	0.746538	1.102636
O	-3.590516	1.251120	0.723294
O	-2.096917	0.505914	-1.340617
C	-2.787313	-2.432804	-0.942213
C	-1.359668	-2.904074	-1.151981
C	-0.897357	-3.928641	-0.129098
C	0.054871	0.394993	0.785988
C	-3.493212	2.687022	0.797774
C	0.864125	1.262753	0.060795
C	0.567811	-0.818785	1.212904
C	-3.708908	3.354191	-0.542108
C	2.170006	0.916193	-0.245003
C	1.870455	-1.179605	0.911932
C	2.660126	-0.310503	0.175601
H	-3.118971	-1.791629	-1.755909
H	-3.475428	-3.278619	-0.884284
H	-1.307938	-3.340377	-2.153885
H	-0.690440	-2.041649	-1.168075
H	-0.948965	-3.535129	0.886373
H	-1.514683	-4.827778	-0.161443
H	0.133030	-4.229800	-0.314994
H	-4.269546	2.978451	1.504057
H	-2.531118	2.973711	1.227190
H	-0.064168	-1.480460	1.789920
H	-4.662938	3.063180	-0.979672
H	-3.718600	4.435931	-0.403294
H	-2.918117	3.112733	-1.249936
H	2.786279	1.600816	-0.810541
H	2.256910	-2.130898	1.249414

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	1.880394
Cl2	C13	1.718054
S3	P4	2.071615
S3	C8	1.833327
P4	O6	1.585555
P4	O7	1.471955
P4	O5	1.640348
O5	C11	1.360767
O6	C12	1.441121
C8	H20	1.091907
C8	H19	1.087752
C8	C9	1.517982
C9	H21	1.094005
C9	H22	1.091743
C9	C10	1.519789
C10	H23	1.090274
C10	H25	1.089473
C10	H24	1.091139
C11	C13	1.390613
C11	C14	1.385143
C12	H27	1.091885
C12	H26	1.089248
C12	C15	1.512258
C13	C16	1.385259
C14	C17	1.384795
C14	H28	1.081739
C15	H30	1.090653
C15	H31	1.088427
C15	H29	1.089185
C16	H32	1.080895
C16	C18	1.386329
C17	H33	1.080833
C17	C18	1.386038

Total SCF energy

	Value	Units
Total Energy	-4428.04477203	Eh
Nuclear Repulsion	2287.25324458	Eh
Electronic Energy	-6715.29801661	Eh
One Electron Energy	-10686.24944084	Eh
Two Electron Energy	3970.95142423	Eh
Potential Energy	-8847.51356142	Eh
Kinetic Energy	4419.46878938	Eh
Virial Ratio	2.00194050
Dispersion correction	-0.019111819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.86260	61.52891	-0.33370
y	-4.56716	4.29936	-0.26780
z	-0.17820	0.55199	0.37379
μ [Debye]			1.44412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04477203	Eh
Final Single Point Energy	-4428.06388385
Nuclear Repulsion	2287.25324458	Eh
Dispersion correction	-0.019111819	Eh

Report data

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