Profenofos_CONF894_water

Title:	Profenofos_CONF894_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395098
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_CONF894_water
Br	4.578149	-0.830083	0.155973
Cl	0.255653	2.248305	1.628746
S	-2.108057	-0.805054	1.016803
P	-2.300507	0.281749	-0.730825
O	-0.986928	1.239127	-0.784102
O	-3.328596	1.450781	-0.442319
O	-2.515010	-0.534184	-1.948290
C	-1.968021	-2.539324	0.423786
C	-3.261267	-3.321930	0.563268
C	-4.409838	-2.830781	-0.299607
C	0.266119	0.725422	-0.586810
C	-4.760274	1.231311	-0.529952
C	0.983484	1.148898	0.525072
C	0.834992	-0.176651	-1.469383
C	-5.375071	1.144028	0.842770
C	2.272970	0.696088	0.749130
C	2.119667	-0.649223	-1.251620
C	2.826750	-0.206756	-0.145238
H	-1.187541	-2.974785	1.047198
H	-1.599161	-2.535567	-0.600399
H	-3.022523	-4.356226	0.299291
H	-3.562998	-3.338984	1.612839
H	-4.145835	-2.827158	-1.357547
H	-5.278508	-3.478084	-0.179375
H	-4.720933	-1.821143	-0.025239
H	-5.150087	2.084171	-1.082754
H	-4.971272	0.334325	-1.114596
H	0.285192	-0.505210	-2.340769
H	-5.165454	2.035719	1.433142
H	-6.456853	1.060228	0.737153
H	-5.025060	0.270314	1.391764
H	2.819233	1.042200	1.615403
H	2.548443	-1.353086	-1.951044

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	1.883259
Cl2	C13	1.719456
S3	P4	2.066974
S3	C8	1.838198
P4	O5	1.626315
P4	O6	1.583300
P4	O7	1.481209
O5	C11	1.368555
O6	C12	1.451051
C8	H19	1.089687
C8	H20	1.088589
C8	C9	1.518029
C9	H21	1.093824
C9	H22	1.092214
C9	C10	1.518221
C10	H25	1.091525
C10	H23	1.090389
C10	H24	1.089975
C11	C13	1.389326
C11	C14	1.384300
C12	H27	1.091289
C12	H26	1.088538
C12	C15	1.506638
C13	C16	1.384923
C14	C17	1.386050
C14	H28	1.081455
C15	H31	1.089623
C15	H29	1.089767
C15	H30	1.090151
C16	C18	1.386252
C16	H32	1.081030
C17	C18	1.385577
C17	H33	1.080956

Solvation input


CPCM Dielectric	-0.02475186Eh
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	-4428.05379094	Eh
Nuclear Repulsion	2256.79354354	Eh
Electronic Energy	-6684.84733448	Eh
One Electron Energy	-10625.99264003	Eh
Two Electron Energy	3941.14530555	Eh
Potential Energy	-8847.48683957	Eh
Kinetic Energy	4419.43304863	Eh
Virial Ratio	2.00195064
Dispersion correction	-0.018190189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.40728	81.50748	-0.89980
y	-10.56240	9.45040	-1.11200
z	-3.64184	4.27692	0.63508
μ [Debye]			3.97813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05379094	Eh
Final Single Point Energy	-4428.07198113
CPCM Dielectric	-0.02475186	Eh
Nuclear Repulsion	2256.79354354	Eh
Dispersion correction	-0.018190189	Eh

Report data

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