Profenofos_CONF716_water

Title:	Profenofos_CONF716_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395170
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_CONF716_water
Br	4.525862	1.238828	-0.425493
Cl	-0.227978	1.496778	2.347970
S	-3.890572	-1.221594	0.499205
P	-2.235890	-0.379342	-0.383944
O	-1.043197	-0.767441	0.664385
O	-2.436072	1.170742	-0.123659
O	-1.956679	-0.796335	-1.777841
C	-3.906422	-2.851154	-0.340454
C	-2.815450	-3.803338	0.110203
C	-2.928700	-5.131243	-0.623291
C	0.228345	-0.317334	0.406440
C	-2.375773	2.161659	-1.177973
C	0.737491	0.751575	1.134477
C	1.014412	-0.929070	-0.556230
C	-0.957028	2.591764	-1.452055
C	2.021685	1.218401	0.899215
C	2.298707	-0.474199	-0.803664
C	2.786094	0.603231	-0.079903
H	-3.884414	-2.683189	-1.416594
H	-4.892461	-3.250127	-0.096981
H	-1.831245	-3.370749	-0.079446
H	-2.889746	-3.958616	1.188132
H	-2.165037	-5.830004	-0.282420
H	-3.901440	-5.597164	-0.458013
H	-2.801190	-5.000067	-1.698890
H	-2.854990	1.776914	-2.078728
H	-2.973639	2.993923	-0.812649
H	0.629512	-1.778250	-1.104344
H	-0.345803	1.769982	-1.827809
H	-0.967641	3.371461	-2.214624
H	-0.482871	3.003224	-0.561358
H	2.400725	2.052715	1.473892
H	2.899212	-0.963419	-1.557855

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	1.884200
Cl2	C13	1.720472
S3	P4	2.056043
S3	C8	1.833233
P4	O6	1.584481
P4	O7	1.481483
P4	O5	1.634665
O5	C11	1.373299
O6	C12	1.448147
C8	H19	1.089392
C8	H20	1.091206
C8	C9	1.516564
C9	H21	1.091677
C9	H22	1.091587
C9	C10	1.521240
C10	H23	1.089789
C10	H25	1.091045
C10	H24	1.091156
C11	C13	1.389904
C11	C14	1.385228
C12	H27	1.087919
C12	H26	1.090430
C12	C15	1.507630
C13	C16	1.386517
C14	C17	1.384754
C14	H28	1.081519
C15	H31	1.089709
C15	H29	1.090923
C15	H30	1.090666
C16	H32	1.081668
C16	C18	1.386156
C17	C18	1.386446
C17	H33	1.081086

Solvation input


CPCM Dielectric	-0.02377066Eh
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	-4428.05463330	Eh
Nuclear Repulsion	2257.14833820	Eh
Electronic Energy	-6685.20297150	Eh
One Electron Energy	-10626.75493430	Eh
Two Electron Energy	3941.55196280	Eh
Potential Energy	-8847.48193022	Eh
Kinetic Energy	4419.42729691	Eh
Virial Ratio	2.00195214
Dispersion correction	-0.018387464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.27061	61.92199	-0.34862
y	-29.54747	29.30113	-0.24634
z	-9.65131	9.32321	-0.32810
μ [Debye]			1.36850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0546333	Eh
Final Single Point Energy	-4428.07302077
CPCM Dielectric	-0.02377066	Eh
Nuclear Repulsion	2257.1483382	Eh
Dispersion correction	-0.018387464	Eh

Report data

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