Profenofos_CONF202_water

Title:	Profenofos_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395327
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_CONF202_water
Br	4.597296	0.651568	1.339416
Cl	0.264646	2.508621	-1.507131
S	-2.268995	-1.877798	0.467935
P	-2.093115	-0.202868	-0.720986
O	-0.643523	-0.279430	-1.457147
O	-1.871519	0.936262	0.357196
O	-3.140259	-0.017923	-1.748326
C	-2.769105	-3.124466	-0.788750
C	-4.271627	-3.210598	-0.977366
C	-5.020367	-3.635835	0.273823
C	0.538036	-0.076187	-0.795280
C	-2.916597	1.866153	0.733810
C	1.086816	1.200479	-0.750341
C	1.212560	-1.135563	-0.214222
C	-3.963410	1.223576	1.608348
C	2.300416	1.424928	-0.121732
C	2.426718	-0.926968	0.420600
C	2.955906	0.353257	0.465653
H	-2.367845	-4.065577	-0.410929
H	-2.250662	-2.912798	-1.723503
H	-4.654657	-2.257170	-1.343754
H	-4.446723	-3.938452	-1.774364
H	-4.916481	-2.903770	1.076086
H	-6.085432	-3.745143	0.069956
H	-4.654679	-4.593773	0.647645
H	-2.396340	2.659703	1.265612
H	-3.356837	2.297751	-0.165556
H	0.796139	-2.132323	-0.267910
H	-4.544499	0.471596	1.073921
H	-3.519914	0.761553	2.490062
H	-4.656177	1.994110	1.947224
H	2.713224	2.424340	-0.099268
H	2.940203	-1.765370	0.870265

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	1.883245
Cl2	C13	1.720445
S3	P4	2.061518
S3	C8	1.839442
P4	O5	1.627609
P4	O6	1.584045
P4	O7	1.478561
O5	C11	1.369473
O6	C12	1.448697
C8	H19	1.090618
C8	C9	1.516762
C8	H20	1.089656
C9	H21	1.090861
C9	H22	1.093451
C9	C10	1.518852
C10	H24	1.089896
C10	H23	1.091026
C10	H25	1.091383
C11	C13	1.390344
C11	C14	1.383795
C12	H26	1.087751
C12	H27	1.090389
C12	C15	1.507826
C13	C16	1.385046
C14	C17	1.385890
C14	H28	1.081582
C15	H30	1.089758
C15	H31	1.090177
C15	H29	1.090298
C16	H32	1.081545
C16	C18	1.386783
C17	H33	1.081103
C17	C18	1.386018

Solvation input


CPCM Dielectric	-0.02667273Eh
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	-4428.05369260	Eh
Nuclear Repulsion	2242.00370308	Eh
Electronic Energy	-6670.05739567	Eh
One Electron Energy	-10596.40683868	Eh
Two Electron Energy	3926.34944301	Eh
Potential Energy	-8847.48595696	Eh
Kinetic Energy	4419.43226437	Eh
Virial Ratio	2.00195080
Dispersion correction	-0.017215253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-80.06974	79.96864	-0.10110
y	-25.74356	24.66595	-1.07761
z	-6.41362	7.74836	1.33474
μ [Debye]			4.36790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0536926	Eh
Final Single Point Energy	-4428.07090785
CPCM Dielectric	-0.02667273	Eh
Nuclear Repulsion	2242.00370308	Eh
Dispersion correction	-0.017215253	Eh

Report data

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