Profenofos_CONF91_water

Title:	Profenofos_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395091
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_CONF91_water
Br	4.875452	0.147759	0.121620
Cl	-0.137710	1.062964	2.229324
S	-1.898243	-1.492014	0.408579
P	-2.091185	-0.023257	-1.033440
O	-1.019874	1.089045	-0.526677
O	-3.444582	0.771267	-0.836151
O	-1.926251	-0.488254	-2.428871
C	-2.585812	-2.931921	-0.499602
C	-4.080447	-2.867991	-0.750637
C	-4.919227	-2.768893	0.511100
C	0.316450	0.825949	-0.409365
C	-3.919389	1.280730	0.434134
C	0.877444	0.816082	0.861713
C	1.115484	0.621071	-1.520475
C	-3.655349	2.758800	0.565454
C	2.236797	0.612492	1.031591
C	2.476118	0.411569	-1.366352
C	3.023342	0.408991	-0.092371
H	-2.338950	-3.774821	0.147819
H	-2.021840	-3.054005	-1.422129
H	-4.314787	-2.043324	-1.427575
H	-4.338682	-3.781897	-1.292674
H	-4.758099	-1.824863	1.033746
H	-5.980953	-2.833426	0.273171
H	-4.685277	-3.577508	1.205987
H	-4.987941	1.073320	0.444216
H	-3.469161	0.723781	1.258609
H	0.683413	0.644097	-2.511637
H	-4.126254	3.113937	1.482671
H	-2.592334	2.985349	0.630337
H	-4.085594	3.317910	-0.265025
H	2.658455	0.610970	2.027539
H	3.088643	0.258770	-2.243941

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	1.882643
Cl2	C13	1.721002
S3	P4	2.067339
S3	C8	1.835995
P4	O7	1.480086
P4	O5	1.625340
P4	O6	1.581732
O5	C11	1.367020
O6	C12	1.448661
C8	H19	1.091135
C8	C9	1.516918
C8	H20	1.088129
C9	H21	1.092353
C9	H22	1.093487
C9	C10	1.518339
C10	H24	1.089971
C10	H23	1.091015
C10	H25	1.091540
C11	C13	1.389407
C11	C14	1.383834
C12	H27	1.092088
C12	H26	1.088542
C12	C15	1.507200
C13	C16	1.384972
C14	H28	1.081489
C14	C17	1.385269
C15	H30	1.088823
C15	H29	1.090487
C15	H31	1.089683
C16	H32	1.081531
C16	C18	1.386851
C17	H33	1.081063
C17	C18	1.386538

Solvation input


CPCM Dielectric	-0.02552782Eh
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	-4428.05617031	Eh
Nuclear Repulsion	2258.09009417	Eh
Electronic Energy	-6686.14626448	Eh
One Electron Energy	-10628.35718057	Eh
Two Electron Energy	3942.21091609	Eh
Potential Energy	-8847.48492323	Eh
Kinetic Energy	4419.42875292	Eh
Virial Ratio	2.00195216
Dispersion correction	-0.017906989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.01208	81.14143	-0.87065
y	-10.40351	10.05079	-0.35272
z	-3.84075	5.18237	1.34162
μ [Debye]			4.16296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05617031	Eh
Final Single Point Energy	-4428.0740773
CPCM Dielectric	-0.02552782	Eh
Nuclear Repulsion	2258.09009417	Eh
Dispersion correction	-0.017906989	Eh

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