Profenofos_CONF86_water

Title:	Profenofos_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395110
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_CONF86_water
Br	4.128471	-0.391732	1.029698
Cl	0.370466	0.765352	-2.820121
S	-2.601525	-1.629260	0.498542
P	-2.904297	0.326722	-0.073390
O	-1.495736	0.933308	-0.632743
O	-3.122109	0.967630	1.360569
O	-3.929515	0.586606	-1.106792
C	-2.849695	-2.481352	-1.109601
C	-1.719274	-2.314459	-2.106057
C	-0.371430	-2.803399	-1.606541
C	-0.238446	0.651829	-0.195118
C	-3.698432	2.286030	1.552469
C	0.759429	0.535098	-1.158792
C	0.094053	0.498336	1.142637
C	-2.815100	3.398343	1.043893
C	2.063008	0.232223	-0.803740
C	1.393764	0.192216	1.512430
C	2.366243	0.050821	0.536087
H	-3.804254	-2.158162	-1.521700
H	-2.960071	-3.527304	-0.818441
H	-2.007265	-2.883098	-2.994702
H	-1.656379	-1.273960	-2.428473
H	-0.414367	-3.859649	-1.334865
H	0.390900	-2.691054	-2.377578
H	-0.033835	-2.250454	-0.729266
H	-4.682668	2.313035	1.083009
H	-3.836588	2.361828	2.628551
H	-0.649483	0.623439	1.917258
H	-2.748293	3.413946	-0.043737
H	-3.247144	4.349547	1.356493
H	-1.809302	3.337230	1.460327
H	2.816276	0.134153	-1.573459
H	1.625649	0.070084	2.561234

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	1.882804
Cl2	C13	1.721721
S3	P4	2.060253
S3	C8	1.836783
P4	O6	1.585700
P4	O7	1.478692
P4	O5	1.632442
O5	C11	1.360707
O6	C12	1.451603
C8	H19	1.088788
C8	C9	1.516123
C8	H20	1.091317
C9	H22	1.091121
C9	H21	1.093608
C9	C10	1.518309
C10	H25	1.090564
C10	H24	1.090076
C10	H23	1.091474
C11	C14	1.386977
C11	C13	1.392138
C12	H27	1.087559
C12	C15	1.508697
C12	H26	1.090799
C13	C16	1.384599
C14	C17	1.385534
C14	H28	1.080988
C15	H30	1.090491
C15	H29	1.089792
C15	H31	1.090313
C16	H32	1.081433
C16	C18	1.385639
C17	C18	1.385263
C17	H33	1.081054

Solvation input


CPCM Dielectric	-0.02713401Eh
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	-4428.05435033	Eh
Nuclear Repulsion	2303.55216910	Eh
Electronic Energy	-6731.60651943	Eh
One Electron Energy	-10718.98208849	Eh
Two Electron Energy	3987.37556906	Eh
Potential Energy	-8847.47304831	Eh
Kinetic Energy	4419.41869798	Eh
Virial Ratio	2.00195402
Dispersion correction	-0.020327069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.53266	57.89590	0.36324
y	0.52612	-0.69389	-0.16777
z	-8.18428	9.49289	1.30861
μ [Debye]			3.47822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05435033	Eh
Final Single Point Energy	-4428.0746774
CPCM Dielectric	-0.02713401	Eh
Nuclear Repulsion	2303.5521691	Eh
Dispersion correction	-0.020327069	Eh

Report data

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