Profenofos_CONF502_water

Title:	Profenofos_CONF502_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395241
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_CONF502_water
Br	4.659677	-0.611128	-0.733688
Cl	0.337278	-0.163612	2.658514
S	-2.378188	-0.788943	-1.375806
P	-2.253302	1.103438	-0.561980
O	-0.983359	1.093062	0.446624
O	-3.350199	1.326171	0.561316
O	-2.232054	2.106345	-1.649556
C	-1.966823	-1.939384	-0.008239
C	-2.889648	-1.916108	1.194645
C	-2.511191	-3.020694	2.169703
C	0.283426	0.712964	0.112441
C	-4.608582	1.970517	0.249925
C	1.041469	0.107380	1.110856
C	0.841131	0.914150	-1.140388
C	-5.503154	1.123443	-0.620701
C	2.347145	-0.286448	0.872050
C	2.143130	0.514600	-1.395808
C	2.886043	-0.079188	-0.388949
H	-0.925541	-1.788248	0.275488
H	-2.014163	-2.911777	-0.503147
H	-2.825250	-0.955784	1.704825
H	-3.924502	-2.035182	0.867704
H	-3.165245	-3.007878	3.040757
H	-2.588657	-4.006585	1.709994
H	-1.486726	-2.898011	2.524895
H	-5.068760	2.150218	1.218988
H	-4.412405	2.940487	-0.209778
H	0.277490	1.392911	-1.929572
H	-5.104293	0.993987	-1.627414
H	-5.676078	0.139597	-0.184584
H	-6.467362	1.622948	-0.716126
H	2.918935	-0.749619	1.665126
H	2.558420	0.676999	-2.380615

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	1.883503
Cl2	C13	1.721792
S3	P4	2.063738
S3	C8	1.833842
P4	O7	1.479559
P4	O6	1.585745
P4	O5	1.621772
O5	C11	1.364147
O6	C12	1.447644
C8	H19	1.089776
C8	H20	1.092119
C8	C9	1.516271
C9	H21	1.089336
C9	H22	1.091784
C9	C10	1.521209
C10	H24	1.090557
C10	H23	1.089351
C10	H25	1.091211
C11	C14	1.386034
C11	C13	1.392190
C12	H27	1.091171
C12	H26	1.087722
C12	C15	1.508570
C13	C16	1.384528
C14	C17	1.385670
C14	H28	1.081533
C15	H29	1.090559
C15	H31	1.090096
C15	H30	1.089979
C16	C18	1.386898
C16	H32	1.081869
C17	C18	1.385016
C17	H33	1.081057

Solvation input


CPCM Dielectric	-0.02454248Eh
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	-4428.05460853	Eh
Nuclear Repulsion	2264.40778649	Eh
Electronic Energy	-6692.46239502	Eh
One Electron Energy	-10640.53489651	Eh
Two Electron Energy	3948.07250149	Eh
Potential Energy	-8847.46967832	Eh
Kinetic Energy	4419.41506980	Eh
Virial Ratio	2.00195491
Dispersion correction	-0.019002871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.29109	76.31120	-0.97989
y	-2.88466	1.52802	-1.35664
z	8.92839	-8.12844	0.79995
μ [Debye]			4.71472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05460853	Eh
Final Single Point Energy	-4428.0736114
CPCM Dielectric	-0.02454248	Eh
Nuclear Repulsion	2264.40778649	Eh
Dispersion correction	-0.019002871	Eh

Report data

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