Profenofos_CONF216_octanol

Title:	Profenofos_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395510
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_CONF216_octanol
Br	4.656563	0.813521	1.310668
Cl	0.230773	2.514164	-1.496894
S	-2.218020	-2.047716	0.301338
P	-2.028202	-0.298890	-0.787615
O	-0.551710	-0.311022	-1.468553
O	-1.836060	0.789101	0.347800
O	-3.043077	-0.096572	-1.839121
C	-3.067100	-3.132343	-0.915248
C	-4.579360	-3.011825	-0.865045
C	-5.185087	-3.421762	0.466246
C	0.608155	-0.060777	-0.796919
C	-2.890548	1.675796	0.783674
C	1.108411	1.236278	-0.749220
C	1.321925	-1.092175	-0.211520
C	-3.894198	0.986271	1.674113
C	2.316403	1.505219	-0.126591
C	2.529291	-0.838867	0.419473
C	3.014101	0.458864	0.458131
H	-2.744970	-4.140273	-0.648459
H	-2.674800	-2.928007	-1.910706
H	-4.875521	-1.993139	-1.119979
H	-4.974395	-3.652942	-1.658653
H	-4.826786	-2.796536	1.286149
H	-6.271631	-3.331414	0.442587
H	-4.945656	-4.458701	0.710455
H	-2.375190	2.470381	1.320102
H	-3.373600	2.120883	-0.087694
H	0.939607	-2.103124	-0.259701
H	-4.485301	0.244734	1.135960
H	-3.412140	0.500303	2.522556
H	-4.585306	1.733622	2.066023
H	2.693067	2.519125	-0.105726
H	3.074616	-1.657227	0.869197

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	1.884219
Cl2	C13	1.721121
S3	P4	2.068875
S3	C8	1.837780
P4	O5	1.625993
P4	O6	1.584238
P4	O7	1.475320
O5	C11	1.363452
O6	C12	1.445046
C8	H20	1.089307
C8	H19	1.091269
C8	C9	1.517885
C9	H21	1.091065
C9	H22	1.094028
C9	C10	1.518976
C10	H24	1.090550
C10	H25	1.091883
C10	H23	1.091571
C11	C14	1.384175
C11	C13	1.391001
C12	H27	1.091203
C12	C15	1.508522
C12	H26	1.088446
C13	C16	1.385367
C14	C17	1.385659
C14	H28	1.081899
C15	H29	1.090362
C15	H30	1.090138
C15	H31	1.090760
C16	C18	1.386918
C16	H32	1.081812
C17	C18	1.385872
C17	H33	1.081362

Solvation input


CPCM Dielectric	-0.02117789Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06469199	Eh
Nuclear Repulsion	2235.61906663	Eh
Electronic Energy	-6663.68375862	Eh
One Electron Energy	-10583.56553197	Eh
Two Electron Energy	3919.88177335	Eh
Potential Energy	-8847.48965959	Eh
Kinetic Energy	4419.42496760	Eh
Virial Ratio	2.00195494
Dispersion correction	-0.017218886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.01870	81.61810	-0.40060
y	-26.98349	26.03748	-0.94601
z	-5.20032	6.51064	1.31032
μ [Debye]			4.23220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06469199	Eh
Final Single Point Energy	-4428.08191087
CPCM Dielectric	-0.02117789	Eh
Nuclear Repulsion	2235.61906663	Eh
Dispersion correction	-0.017218886	Eh

Report data

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