Profenofos_CONF334_water

Title:	Profenofos_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395297
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_CONF334_water
Br	4.527426	-0.543799	0.482195
Cl	0.076723	2.546407	1.463552
S	-2.212464	-1.007049	0.838528
P	-2.392775	0.133381	-0.877459
O	-1.111429	1.127473	-0.755655
O	-3.578524	1.167913	-0.724275
O	-2.502016	-0.629015	-2.139610
C	-3.029993	-2.558759	0.292698
C	-2.073695	-3.518969	-0.387961
C	-2.800708	-4.780753	-0.828904
C	0.162391	0.704980	-0.501414
C	-3.749428	2.035121	0.421903
C	0.854079	1.323533	0.533402
C	0.781757	-0.285583	-1.245451
C	-3.475193	3.466854	0.043183
C	2.160139	0.966051	0.823955
C	2.082743	-0.663427	-0.956441
C	2.760443	-0.035058	0.076922
H	-3.883705	-2.311544	-0.337374
H	-3.427836	-2.987205	1.213359
H	-1.612333	-3.037082	-1.250949
H	-1.265343	-3.773278	0.300260
H	-3.588971	-4.552879	-1.548040
H	-2.111341	-5.478807	-1.303888
H	-3.260160	-5.294115	0.017105
H	-4.780915	1.901882	0.744045
H	-3.107109	1.719281	1.246768
H	0.258763	-0.762906	-2.063401
H	-2.439101	3.618077	-0.257203
H	-4.126848	3.798681	-0.764863
H	-3.668138	4.101889	0.908045
H	2.682807	1.462584	1.629853
H	2.546776	-1.442428	-1.545062

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	1.882895
Cl2	C13	1.721883
S3	C8	1.836869
S3	P4	2.068261
P4	O6	1.581051
P4	O7	1.478583
P4	O5	1.626316
O5	C11	1.365927
O6	C12	1.447405
C8	H19	1.089463
C8	H20	1.090624
C8	C9	1.516511
C9	H22	1.091675
C9	H21	1.090788
C9	C10	1.521538
C10	H23	1.091074
C10	H25	1.091040
C10	H24	1.090007
C11	C14	1.385071
C11	C13	1.389922
C12	H26	1.088804
C12	H27	1.092122
C12	C15	1.506152
C13	C16	1.384921
C14	C17	1.385228
C14	H28	1.081851
C15	H29	1.089306
C15	H30	1.089817
C15	H31	1.090176
C16	H32	1.081295
C16	C18	1.385872
C17	H33	1.081038
C17	C18	1.386349

Solvation input


CPCM Dielectric	-0.02486147Eh
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	-4428.05514947	Eh
Nuclear Repulsion	2248.19150248	Eh
Electronic Energy	-6676.24665195	Eh
One Electron Energy	-10608.32300370	Eh
Two Electron Energy	3932.07635175	Eh
Potential Energy	-8847.47800276	Eh
Kinetic Energy	4419.42285329	Eh
Virial Ratio	2.00195326
Dispersion correction	-0.017563450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.83770	69.40177	-0.43593
y	-10.61086	10.32318	-0.28768
z	-8.61840	10.12560	1.50720
μ [Debye]			4.05451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05514947	Eh
Final Single Point Energy	-4428.07271292
CPCM Dielectric	-0.02486147	Eh
Nuclear Repulsion	2248.19150248	Eh
Dispersion correction	-0.017563450	Eh

Report data

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