Profenofos_CONF271_water

Title:	Profenofos_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395304
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_CONF271_water
Br	3.942703	-1.566845	0.241890
Cl	-0.269916	1.592010	1.870279
S	-2.774780	-0.906053	0.701424
P	-2.708432	0.329586	-0.961632
O	-1.310266	1.157653	-0.809944
O	-3.750629	1.501358	-0.763055
O	-2.878295	-0.364877	-2.255667
C	-2.939186	-2.558833	-0.085906
C	-1.649446	-3.121775	-0.650447
C	-0.541352	-3.279018	0.375077
C	-0.122190	0.516361	-0.592797
C	-3.852479	2.304120	0.438308
C	0.491921	0.651560	0.647097
C	0.488275	-0.231706	-1.585459
C	-3.309248	3.688982	0.203069
C	1.707561	0.038838	0.904593
C	1.701866	-0.854321	-1.342093
C	2.297664	-0.716509	-0.097793
H	-3.728778	-2.512530	-0.832965
H	-3.304987	-3.181163	0.732818
H	-1.900482	-4.098943	-1.073138
H	-1.308028	-2.510366	-1.487354
H	-0.239098	-2.318131	0.794065
H	-0.856479	-3.918142	1.201776
H	0.342043	-3.731825	-0.075238
H	-4.913084	2.332102	0.681620
H	-3.340748	1.821482	1.274267
H	0.022123	-0.325452	-2.557591
H	-3.829840	4.187271	-0.614426
H	-3.462444	4.282287	1.104991
H	-2.241824	3.680323	-0.013039
H	2.168448	0.152333	1.876880
H	2.163581	-1.436419	-2.127572

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	1.882713
Cl2	C13	1.720760
S3	C8	1.838097
S3	P4	2.072911
P4	O5	1.632045
P4	O6	1.580714
P4	O7	1.478397
O5	C11	1.367455
O6	C12	1.448473
C8	C9	1.516258
C8	H20	1.091519
C8	H19	1.087978
C9	H21	1.093867
C9	H22	1.091238
C9	C10	1.517991
C10	H23	1.090968
C10	H24	1.091428
C10	H25	1.090048
C11	C13	1.390233
C11	C14	1.384792
C12	H26	1.088516
C12	H27	1.092536
C12	C15	1.506081
C13	C16	1.385465
C14	H28	1.082186
C14	C17	1.385525
C15	H31	1.089115
C15	H29	1.089773
C15	H30	1.090387
C16	C18	1.386920
C16	H32	1.081961
C17	C18	1.386452
C17	H33	1.081201

Solvation input


CPCM Dielectric	-0.02508031Eh
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	-4428.05541095	Eh
Nuclear Repulsion	2326.52428683	Eh
Electronic Energy	-6754.57969778	Eh
One Electron Energy	-10764.89672071	Eh
Two Electron Energy	4010.31702293	Eh
Potential Energy	-8847.47115001	Eh
Kinetic Energy	4419.41573906	Eh
Virial Ratio	2.00195494
Dispersion correction	-0.020744298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.17864	56.24432	0.06568
y	5.76446	-6.01053	-0.24608
z	-4.98216	6.31027	1.32811
μ [Debye]			3.43729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05541095	Eh
Final Single Point Energy	-4428.07615525
CPCM Dielectric	-0.02508031	Eh
Nuclear Repulsion	2326.52428683	Eh
Dispersion correction	-0.020744298	Eh

Report data

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