Profenofos_CONF736_water

Title:	Profenofos_CONF736_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395163
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_CONF736_water
Br	4.663663	-0.464156	-0.669405
Cl	0.322459	-0.189847	2.719341
S	-3.167957	-0.764984	0.819655
P	-2.304228	0.775628	-0.256781
O	-0.971450	1.239251	0.548607
O	-3.143806	2.062444	0.138865
O	-2.086190	0.473921	-1.690480
C	-3.242589	-2.143362	-0.394729
C	-2.181443	-3.204666	-0.171807
C	-0.753875	-2.700789	-0.275189
C	0.293038	0.833693	0.229624
C	-4.546200	2.211905	-0.177314
C	1.035954	0.160628	1.192632
C	0.869671	1.133238	-0.994008
C	-4.768946	2.591634	-1.619813
C	2.341125	-0.228679	0.937407
C	2.171897	0.748023	-1.264997
C	2.894250	0.064633	-0.299601
H	-3.190280	-1.724968	-1.397641
H	-4.240577	-2.562335	-0.269487
H	-2.338068	-3.684419	0.796700
H	-2.359686	-3.975853	-0.926367
H	-0.508659	-2.044156	0.558417
H	-0.047866	-3.530824	-0.248299
H	-0.583554	-2.149688	-1.201630
H	-5.080693	1.294303	0.078581
H	-4.895761	2.996204	0.490859
H	0.314860	1.689328	-1.736332
H	-5.824515	2.825042	-1.759876
H	-4.194159	3.476166	-1.893251
H	-4.516322	1.782843	-2.304284
H	2.900115	-0.753775	1.700136
H	2.604064	0.991404	-2.225589

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	1.883400
Cl2	C13	1.721264
S3	P4	2.068388
S3	C8	1.838539
P4	O7	1.481236
P4	O6	1.586607
P4	O5	1.624775
O5	C11	1.365708
O6	C12	1.445343
C8	H19	1.087944
C8	H20	1.089589
C8	C9	1.517264
C9	H21	1.092108
C9	H22	1.093554
C9	C10	1.517409
C10	H23	1.089127
C10	H24	1.090014
C10	H25	1.091336
C11	C14	1.385463
C11	C13	1.390081
C12	H26	1.092318
C12	C15	1.508182
C12	H27	1.088013
C13	C16	1.385702
C14	C17	1.384781
C14	H28	1.080785
C15	H31	1.089249
C15	H29	1.090102
C15	H30	1.089746
C16	C18	1.386423
C16	H32	1.081643
C17	C18	1.385931
C17	H33	1.081083

Solvation input


CPCM Dielectric	-0.02262482Eh
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	-4428.05255680	Eh
Nuclear Repulsion	2262.83737133	Eh
Electronic Energy	-6690.88992813	Eh
One Electron Energy	-10638.45236596	Eh
Two Electron Energy	3947.56243782	Eh
Potential Energy	-8847.47621481	Eh
Kinetic Energy	4419.42365801	Eh
Virial Ratio	2.00195249
Dispersion correction	-0.018417501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.72298	70.24128	-1.48170
y	-1.11852	0.72004	-0.39847
z	-6.94733	6.76287	-0.18446
μ [Debye]			3.92809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0525568	Eh
Final Single Point Energy	-4428.0709743
CPCM Dielectric	-0.02262482	Eh
Nuclear Repulsion	2262.83737133	Eh
Dispersion correction	-0.018417501	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License