Profenofos_CONF615_water

Title:	Profenofos_CONF615_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395201
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_CONF615_water
Br	4.329755	-0.729332	-0.466385
Cl	-0.042217	0.310914	2.711476
S	-2.941728	-0.932690	0.865591
P	-2.523947	0.676862	-0.358929
O	-1.227335	1.443718	0.280792
O	-3.654710	1.700238	0.060089
O	-2.358571	0.351737	-1.794625
C	-2.437060	-2.342458	-0.190415
C	-0.940598	-2.583291	-0.243655
C	-0.626668	-3.845769	-1.032358
C	0.033287	0.947187	0.092250
C	-4.075252	2.772644	-0.822242
C	0.708147	0.377410	1.165486
C	0.656040	1.032688	-1.142733
C	-3.051661	3.874441	-0.928732
C	1.991159	-0.122859	1.006773
C	1.936805	0.536618	-1.316894
C	2.588935	-0.045915	-0.240932
H	-2.869453	-2.215746	-1.181921
H	-2.944922	-3.189138	0.275215
H	-0.438851	-1.732007	-0.708473
H	-0.547097	-2.666057	0.771547
H	0.447991	-4.025347	-1.063788
H	-1.096272	-4.723415	-0.585343
H	-0.979097	-3.768071	-2.062090
H	-4.314495	2.357177	-1.802240
H	-4.999118	3.139544	-0.380600
H	0.145756	1.502951	-1.972059
H	-2.790087	4.274480	0.050741
H	-2.140908	3.549612	-1.432621
H	-3.478272	4.686443	-1.518112
H	2.500183	-0.565375	1.851948
H	2.406038	0.611573	-2.287971

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	1.883704
Cl2	C13	1.719754
S3	C8	1.832289
S3	P4	2.065102
P4	O6	1.581613
P4	O7	1.481310
P4	O5	1.636617
O5	C11	1.367940
O6	C12	1.451006
C8	H20	1.091605
C8	H19	1.089084
C8	C9	1.516652
C9	H22	1.091938
C9	H21	1.092012
C9	C10	1.521333
C10	H25	1.091142
C10	H23	1.090013
C10	H24	1.091152
C11	C14	1.385754
C11	C13	1.389934
C12	C15	1.507659
C12	H27	1.087746
C12	H26	1.090984
C13	C16	1.386210
C14	C17	1.384477
C14	H28	1.081350
C15	H29	1.089871
C15	H31	1.090281
C15	H30	1.090362
C16	C18	1.385649
C16	H32	1.081317
C17	C18	1.386475
C17	H33	1.081105

Solvation input


CPCM Dielectric	-0.02326971Eh
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	-4428.05401842	Eh
Nuclear Repulsion	2289.93555788	Eh
Electronic Energy	-6717.98957630	Eh
One Electron Energy	-10692.35731924	Eh
Two Electron Energy	3974.36774294	Eh
Potential Energy	-8847.48720011	Eh
Kinetic Energy	4419.43318169	Eh
Virial Ratio	2.00195067
Dispersion correction	-0.018909765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.68012	57.41999	-0.26013
y	3.20729	-3.03168	0.17561
z	-10.30989	9.95260	-0.35729
μ [Debye]			1.20879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05401842	Eh
Final Single Point Energy	-4428.07292819
CPCM Dielectric	-0.02326971	Eh
Nuclear Repulsion	2289.93555788	Eh
Dispersion correction	-0.018909765	Eh

Report data

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