Profenofos_CONF205_water

Title:	Profenofos_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395326
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_CONF205_water
Br	4.800662	-0.001652	0.173774
Cl	-0.150440	1.497752	2.074148
S	-1.960893	-1.324051	0.658934
P	-2.181572	-0.050185	-0.960145
O	-1.050036	1.079961	-0.656727
O	-3.490931	0.824196	-0.813968
O	-2.094177	-0.689860	-2.289562
C	-2.269365	-2.976411	-0.081115
C	-3.708064	-3.448062	0.010309
C	-4.704500	-2.613428	-0.774018
C	0.271887	0.778801	-0.484998
C	-3.912444	1.485253	0.401511
C	0.839803	0.969305	0.769325
C	1.056313	0.339076	-1.537119
C	-3.552693	2.949477	0.384551
C	2.190297	0.741426	0.975519
C	2.407237	0.099406	-1.345216
C	2.962065	0.306358	-0.091579
H	-1.614043	-3.633478	0.490669
H	-1.903376	-2.970381	-1.106634
H	-3.713026	-4.474453	-0.367448
H	-4.009270	-3.507091	1.058272
H	-4.825811	-1.617358	-0.346729
H	-4.402742	-2.500600	-1.816389
H	-5.687189	-3.084807	-0.765015
H	-4.991438	1.348876	0.442428
H	-3.490571	0.983668	1.275500
H	0.617906	0.198574	-2.516355
H	-4.000958	3.427660	1.255753
H	-2.477488	3.113399	0.434279
H	-3.943598	3.445839	-0.503434
H	2.617093	0.901003	1.956626
H	3.007526	-0.240865	-2.177577

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	1.883009
Cl2	C13	1.721163
S3	P4	2.071920
S3	C8	1.836606
P4	O7	1.477894
P4	O5	1.627780
P4	O6	1.581243
O5	C11	1.366627
O6	C12	1.446395
C8	C9	1.516795
C8	H20	1.088886
C8	H19	1.090010
C9	H22	1.091987
C9	H21	1.093711
C9	C10	1.518113
C10	H23	1.090618
C10	H24	1.091020
C10	H25	1.089934
C11	C13	1.390017
C11	C14	1.384067
C12	C15	1.507866
C12	H27	1.092438
C12	H26	1.088348
C13	C16	1.385019
C14	C17	1.385375
C14	H28	1.082056
C15	H30	1.088765
C15	H31	1.089816
C15	H29	1.090226
C16	C18	1.386942
C16	H32	1.081753
C17	C18	1.386459
C17	H33	1.081183

Solvation input


CPCM Dielectric	-0.02467700Eh
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	-4428.05493438	Eh
Nuclear Repulsion	2262.99691707	Eh
Electronic Energy	-6691.05185145	Eh
One Electron Energy	-10638.24106349	Eh
Two Electron Energy	3947.18921204	Eh
Potential Energy	-8847.47858893	Eh
Kinetic Energy	4419.42365454	Eh
Virial Ratio	2.00195303
Dispersion correction	-0.018065802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.89113	78.34466	-0.54647
y	-9.99403	9.64545	-0.34858
z	-6.09741	7.49243	1.39501
μ [Debye]			3.90991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05493438	Eh
Final Single Point Energy	-4428.07300019
CPCM Dielectric	-0.024677	Eh
Nuclear Repulsion	2262.99691707	Eh
Dispersion correction	-0.018065802	Eh

Report data

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