Profenofos_CONF543_water

Title:	Profenofos_CONF543_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395227
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_CONF543_water
Br	4.976859	0.548998	-0.547553
Cl	0.260507	2.849364	1.141330
S	-2.231890	-2.326488	0.750480
P	-2.001610	-0.445106	-0.052721
O	-0.848340	0.189324	0.907241
O	-3.284305	0.340408	0.444775
O	-1.677095	-0.375823	-1.495955
C	-3.076308	-3.174218	-0.641917
C	-4.492261	-2.700793	-0.907058
C	-5.417714	-2.803741	0.291719
C	0.470435	0.231156	0.548473
C	-3.550854	1.700489	0.005711
C	1.127913	1.453019	0.629847
C	1.169647	-0.894275	0.144638
C	-4.446875	1.710617	-1.204929
C	2.473438	1.557129	0.315181
C	2.512814	-0.804933	-0.180084
C	3.153005	0.420999	-0.095337
H	-3.069761	-4.220618	-0.333845
H	-2.446092	-3.089561	-1.525091
H	-4.482394	-1.679042	-1.292737
H	-4.873044	-3.322528	-1.721162
H	-5.428087	-3.816565	0.697172
H	-5.119039	-2.127957	1.092695
H	-6.439572	-2.548356	0.012092
H	-4.031797	2.180010	0.855897
H	-2.615724	2.229682	-0.185754
H	0.678411	-1.857216	0.096170
H	-5.381691	1.185909	-1.012936
H	-4.689657	2.743112	-1.455611
H	-3.963508	1.262449	-2.071246
H	2.965232	2.517784	0.384956
H	3.038922	-1.695609	-0.493503

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	1.883435
Cl2	C13	1.721565
S3	P4	2.058582
S3	C8	1.835881
P4	O5	1.629129
P4	O7	1.480890
P4	O6	1.584248
O5	C11	1.367345
O6	C12	1.453838
C8	H19	1.090827
C8	C9	1.516362
C8	H20	1.088272
C9	H21	1.092163
C9	H22	1.092847
C9	C10	1.517935
C10	H25	1.089774
C10	H24	1.089703
C10	H23	1.091014
C11	C13	1.389909
C11	C14	1.385126
C12	H27	1.091408
C12	H26	1.088146
C12	C15	1.506189
C13	C16	1.385746
C14	H28	1.082089
C14	C17	1.384747
C15	H29	1.089064
C15	H31	1.088579
C15	H30	1.089876
C16	H32	1.081475
C16	C18	1.386048
C17	H33	1.080891
C17	C18	1.385617

Solvation input


CPCM Dielectric	-0.02438722Eh
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	-4428.05459406	Eh
Nuclear Repulsion	2214.63785889	Eh
Electronic Energy	-6642.69245294	Eh
One Electron Energy	-10541.83023275	Eh
Two Electron Energy	3899.13777981	Eh
Potential Energy	-8847.49270884	Eh
Kinetic Energy	4419.43811479	Eh
Virial Ratio	2.00194968
Dispersion correction	-0.017244254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.90561	86.61152	-1.29409
y	-19.98416	19.34403	-0.64013
z	-2.92495	3.05540	0.13045
μ [Debye]			3.68470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05459406	Eh
Final Single Point Energy	-4428.07183831
CPCM Dielectric	-0.02438722	Eh
Nuclear Repulsion	2214.63785889	Eh
Dispersion correction	-0.017244254	Eh

Report data

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