Profenofos_CONF235_octanol

Title:	Profenofos_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395504
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_CONF235_octanol
Br	4.855208	-0.186046	0.396377
Cl	0.296825	2.847445	0.999991
S	-2.005334	-1.302008	0.776171
P	-2.169053	-0.136452	-0.929132
O	-0.944012	0.918721	-0.732510
O	-3.389858	0.858285	-0.792645
O	-2.187436	-0.869082	-2.211167
C	-2.474957	-2.975844	0.181326
C	-3.943556	-3.314628	0.348467
C	-4.887398	-2.525527	-0.540620
C	0.359425	0.610808	-0.501551
C	-3.651372	1.671649	0.374346
C	1.080934	1.476023	0.314939
C	0.995226	-0.489645	-1.054610
C	-4.926059	1.232546	1.046090
C	2.421132	1.250612	0.581392
C	2.332718	-0.732262	-0.787231
C	3.035953	0.138230	0.029324
H	-1.858242	-3.639694	0.787751
H	-2.143057	-3.081393	-0.850379
H	-4.038101	-4.380755	0.121528
H	-4.227631	-3.200877	1.397186
H	-5.910592	-2.885381	-0.424902
H	-4.894828	-1.464171	-0.290317
H	-4.620889	-2.620835	-1.594255
H	-2.814118	1.637275	1.074535
H	-3.728427	2.696392	0.013259
H	0.461265	-1.163010	-1.711682
H	-5.772349	1.259810	0.359847
H	-4.839559	0.228010	1.459682
H	-5.143085	1.914488	1.869344
H	2.959876	1.940331	1.216522
H	2.806285	-1.598810	-1.227221

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	1.884031
Cl2	C13	1.721895
S3	P4	2.072048
S3	C8	1.837420
P4	O7	1.476719
P4	O5	1.628734
P4	O6	1.580663
O5	C11	1.359081
O6	C12	1.446312
C8	C9	1.516408
C8	H19	1.090314
C8	H20	1.088905
C9	H21	1.094106
C9	H22	1.092451
C9	C10	1.517891
C10	H25	1.090989
C10	H24	1.090497
C10	H23	1.090785
C11	C13	1.391340
C11	C14	1.386043
C12	C15	1.506280
C12	H26	1.091989
C12	H27	1.089229
C13	C16	1.384896
C14	C17	1.385366
C14	H28	1.081794
C15	H30	1.089786
C15	H31	1.090822
C15	H29	1.089899
C16	H32	1.081364
C16	C18	1.385705
C17	H33	1.081093
C17	C18	1.385301

Solvation input


CPCM Dielectric	-0.02080207Eh
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	-4428.06577852	Eh
Nuclear Repulsion	2235.35658947	Eh
Electronic Energy	-6663.42236799	Eh
One Electron Energy	-10582.54300385	Eh
Two Electron Energy	3919.12063586	Eh
Potential Energy	-8847.47444001	Eh
Kinetic Energy	4419.40866149	Eh
Virial Ratio	2.00195889
Dispersion correction	-0.018039069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.65461	83.93112	-0.72349
y	-15.36641	14.75163	-0.61478
z	-2.24357	3.82065	1.57708
μ [Debye]			4.67896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06577852	Eh
Final Single Point Energy	-4428.08381759
CPCM Dielectric	-0.02080207	Eh
Nuclear Repulsion	2235.35658947	Eh
Dispersion correction	-0.018039069	Eh

Report data

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