Profenofos_CONF621_water

Title:	Profenofos_CONF621_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395196
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_CONF621_water
Br	4.517721	0.593365	1.460241
Cl	0.337287	2.439588	-1.608299
S	-2.278014	-1.765264	0.625205
P	-2.137950	-0.244788	-0.760507
O	-0.668174	-0.316650	-1.446449
O	-1.993953	1.041703	0.150891
O	-3.160099	-0.257022	-1.828872
C	-2.732273	-3.171422	-0.466199
C	-4.230425	-3.319224	-0.651376
C	-4.554047	-4.519999	-1.526958
C	0.498034	-0.113621	-0.755743
C	-3.124048	1.619983	0.851820
C	1.086625	1.145884	-0.758147
C	1.123339	-1.163169	-0.105198
C	-2.832705	3.077743	1.086092
C	2.287586	1.363826	-0.102464
C	2.322925	-0.960220	0.557659
C	2.890786	0.304158	0.557539
H	-2.312931	-4.045216	0.033573
H	-2.209485	-3.071033	-1.417964
H	-4.706197	-3.432711	0.324576
H	-4.639597	-2.413318	-1.099335
H	-4.110869	-4.419567	-2.518950
H	-4.181704	-5.446730	-1.088262
H	-5.631294	-4.625333	-1.655710
H	-4.030797	1.493822	0.258363
H	-3.253297	1.086565	1.794125
H	0.680128	-2.149367	-0.125214
H	-1.929706	3.215427	1.680493
H	-2.721541	3.619071	0.147173
H	-3.664229	3.520154	1.634248
H	2.731044	2.350191	-0.116207
H	2.795902	-1.791675	1.061155

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	1.882931
Cl2	C13	1.719865
S3	P4	2.061956
S3	C8	1.837061
P4	O5	1.623552
P4	O6	1.583174
P4	O7	1.478628
O5	C11	1.370524
O6	C12	1.450112
C8	C9	1.516771
C8	H19	1.090475
C8	H20	1.090524
C9	H22	1.090300
C9	H21	1.091660
C9	C10	1.520932
C10	H24	1.090836
C10	H25	1.090015
C10	H23	1.091119
C11	C14	1.384112
C11	C13	1.390251
C12	H27	1.090495
C12	C15	1.504935
C12	H26	1.091009
C13	C16	1.385542
C14	H28	1.081399
C14	C17	1.385487
C15	H31	1.089787
C15	H30	1.089478
C15	H29	1.089806
C16	C18	1.386489
C16	H32	1.081554
C17	C18	1.386044
C17	H33	1.080987

Solvation input


CPCM Dielectric	-0.02791314Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05549743	Eh
Nuclear Repulsion	2228.19660616	Eh
Electronic Energy	-6656.25210359	Eh
One Electron Energy	-10568.67264077	Eh
Two Electron Energy	3912.42053718	Eh
Potential Energy	-8847.48292672	Eh
Kinetic Energy	4419.42742929	Eh
Virial Ratio	2.00195230
Dispersion correction	-0.016511170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.50386	75.41162	-0.09224
y	-23.56641	22.49343	-1.07297
z	-11.73154	13.44198	1.71043
μ [Debye]			5.13755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05549743	Eh
Final Single Point Energy	-4428.0720086
CPCM Dielectric	-0.02791314	Eh
Nuclear Repulsion	2228.19660616	Eh
Dispersion correction	-0.016511170	Eh

Report data

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