Profenofos_CONF410_water

Title:	Profenofos_CONF410_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395272
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_CONF410_water
Br	4.779258	1.396168	-0.201611
Cl	0.629544	-2.163805	-0.790962
S	-3.584902	-1.130273	0.861084
P	-2.080647	0.153504	0.300180
O	-0.799588	-0.430712	1.120022
O	-2.427779	1.467130	1.125125
O	-1.809802	0.331077	-1.144340
C	-3.183132	-2.623767	-0.125515
C	-3.663814	-2.560381	-1.562956
C	-3.292311	-3.833314	-2.309112
C	0.461846	0.008839	0.802217
C	-3.088060	2.599277	0.504604
C	1.247629	-0.723930	-0.078841
C	0.972674	1.155506	1.386119
C	-4.550710	2.340452	0.244903
C	2.538362	-0.318762	-0.377235
C	2.261030	1.574841	1.097790
C	3.030223	0.834668	0.212939
H	-3.679136	-3.431849	0.414272
H	-2.112381	-2.814117	-0.058017
H	-4.746027	-2.418492	-1.577144
H	-3.225301	-1.699303	-2.067105
H	-3.735333	-4.714992	-1.843811
H	-3.640916	-3.793671	-3.341119
H	-2.210536	-3.976301	-2.330802
H	-2.956355	3.413624	1.213418
H	-2.563527	2.865564	-0.413524
H	0.364471	1.719719	2.080663
H	-5.004871	3.255927	-0.134499
H	-4.706252	1.563930	-0.504471
H	-5.077309	2.058585	1.156477
H	3.136758	-0.901298	-1.064122
H	2.644122	2.471057	1.565708

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	1.883151
Cl2	C13	1.721158
S3	C8	1.834481
S3	P4	2.055597
P4	O6	1.589543
P4	O7	1.480381
P4	O5	1.629282
O5	C11	1.373106
O6	C12	1.450095
C8	C9	1.517007
C8	H19	1.091048
C8	H20	1.089632
C9	H21	1.091567
C9	C10	1.521552
C9	H22	1.089915
C10	H24	1.090016
C10	H23	1.090931
C10	H25	1.091400
C11	C13	1.389485
C11	C14	1.384461
C12	C15	1.507906
C12	H26	1.087623
C12	H27	1.090414
C13	C16	1.385349
C14	C17	1.385221
C14	H28	1.081961
C15	H31	1.089827
C15	H30	1.090294
C15	H29	1.090093
C16	H32	1.081314
C16	C18	1.385869
C17	H33	1.081161
C17	C18	1.386534

Solvation input


CPCM Dielectric	-0.02519825Eh
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	-4428.05500926	Eh
Nuclear Repulsion	2232.07781602	Eh
Electronic Energy	-6660.13282528	Eh
One Electron Energy	-10577.02419077	Eh
Two Electron Energy	3916.89136549	Eh
Potential Energy	-8847.48279939	Eh
Kinetic Energy	4419.42779013	Eh
Virial Ratio	2.00195211
Dispersion correction	-0.017098272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.65694	77.69621	-0.96073
y	-16.15064	16.56134	0.41070
z	-3.82698	4.63351	0.80653
μ [Debye]			3.35495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05500926	Eh
Final Single Point Energy	-4428.07210753
CPCM Dielectric	-0.02519825	Eh
Nuclear Repulsion	2232.07781602	Eh
Dispersion correction	-0.017098272	Eh

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