Profenofos_CONF127_water

Title:	Profenofos_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395350
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_CONF127_water
Br	4.437822	0.434176	1.253074
Cl	0.252676	2.232902	-1.846222
S	-2.682202	-1.535015	0.947829
P	-2.378426	-0.063947	-0.468788
O	-0.978512	-0.350826	-1.239309
O	-1.970192	1.176611	0.427657
O	-3.460198	0.069295	-1.467493
C	-3.516529	-2.819409	-0.056445
C	-2.604336	-3.518676	-1.047308
C	-3.331818	-4.661448	-1.740069
C	0.247835	-0.182220	-0.651936
C	-2.942911	1.952809	1.170424
C	0.946551	1.000523	-0.865783
C	0.815437	-1.188003	0.110437
C	-3.475995	3.091452	0.340228
C	2.201478	1.189072	-0.309924
C	2.068327	-1.012995	0.676247
C	2.745810	0.177649	0.467169
H	-4.381657	-2.370709	-0.543174
H	-3.891847	-3.523001	0.688543
H	-2.248551	-2.807580	-1.795504
H	-1.721957	-3.896465	-0.526715
H	-3.669572	-5.410202	-1.022203
H	-4.206894	-4.304201	-2.284780
H	-2.677630	-5.158985	-2.455831
H	-3.748369	1.305815	1.524649
H	-2.404259	2.317173	2.042780
H	0.282161	-2.117321	0.259201
H	-2.670072	3.731526	-0.018466
H	-4.049591	2.736662	-0.515318
H	-4.137107	3.699281	0.958077
H	2.729787	2.116668	-0.484443
H	2.495888	-1.807218	1.272086

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	1.883177
Cl2	C13	1.720895
S3	C8	1.831485
S3	P4	2.064734
P4	O6	1.584062
P4	O5	1.623503
P4	O7	1.478308
O5	C11	1.370169
O6	C12	1.449265
C8	H20	1.091289
C8	H19	1.089350
C8	C9	1.517524
C9	C10	1.521537
C9	H21	1.091805
C9	H22	1.091941
C10	H23	1.090890
C10	H25	1.089872
C10	H24	1.090914
C11	C14	1.383829
C11	C13	1.390257
C12	H27	1.088077
C12	C15	1.506623
C12	H26	1.092172
C13	C16	1.385414
C14	C17	1.385822
C14	H28	1.081733
C15	H31	1.090075
C15	H30	1.089425
C15	H29	1.089894
C16	C18	1.386776
C16	H32	1.081666
C17	H33	1.081029
C17	C18	1.385760

Solvation input


CPCM Dielectric	-0.02718049Eh
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	-4428.05570786	Eh
Nuclear Repulsion	2245.24702849	Eh
Electronic Energy	-6673.30273635	Eh
One Electron Energy	-10602.82334816	Eh
Two Electron Energy	3929.52061181	Eh
Potential Energy	-8847.48280795	Eh
Kinetic Energy	4419.42710009	Eh
Virial Ratio	2.00195243
Dispersion correction	-0.017129384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.50928	71.44466	-0.06462
y	-21.37339	20.36441	-1.00898
z	-11.44002	13.15329	1.71327
μ [Debye]			5.05653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05570786	Eh
Final Single Point Energy	-4428.07283724
CPCM Dielectric	-0.02718049	Eh
Nuclear Repulsion	2245.24702849	Eh
Dispersion correction	-0.017129384	Eh

Report data

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