Profenofos_CONF181_octanol

Title:	Profenofos_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395522
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_CONF181_octanol
Br	4.783626	1.134643	-0.538787
Cl	0.822193	-2.329461	1.081215
S	-3.712381	-0.957739	0.472753
P	-2.264296	0.394766	-0.094441
O	-0.963050	-0.088098	0.757014
O	-2.646421	1.714468	0.706168
O	-2.019978	0.524837	-1.546413
C	-3.652479	-2.126989	-0.941132
C	-2.455262	-3.057320	-0.961259
C	-2.365696	-3.973640	0.245269
C	0.318093	0.235964	0.424669
C	-3.417339	2.782763	0.106730
C	1.284133	-0.757610	0.552907
C	0.700671	1.499544	0.001342
C	-4.869047	2.427860	-0.097366
C	2.615966	-0.496748	0.275283
C	2.027160	1.771424	-0.290586
C	2.975689	0.770832	-0.153345
H	-3.733642	-1.549375	-1.860575
H	-4.580179	-2.692959	-0.836218
H	-2.547804	-3.657476	-1.871244
H	-1.533372	-2.482899	-1.074988
H	-3.271662	-4.574045	0.350279
H	-1.525427	-4.661514	0.149459
H	-2.228637	-3.414241	1.170988
H	-3.318259	3.611414	0.805531
H	-2.950224	3.081215	-0.833037
H	-0.024288	2.297902	-0.085080
H	-5.339252	2.096661	0.828378
H	-5.396670	3.319765	-0.438201
H	-5.006852	1.657032	-0.855624
H	3.347700	-1.285064	0.389781
H	2.299124	2.765649	-0.617331

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	1.884028
Cl2	C13	1.721399
S3	P4	2.061050
S3	C8	1.835703
P4	O7	1.478118
P4	O5	1.628304
P4	O6	1.590160
O5	C11	1.362643
O6	C12	1.447375
C8	H20	1.091768
C8	H19	1.088853
C8	C9	1.516328
C9	H21	1.093994
C9	C10	1.517687
C9	H22	1.092142
C10	H23	1.091919
C10	H24	1.090139
C10	H25	1.090261
C11	C14	1.386436
C11	C13	1.391714
C12	H26	1.088486
C12	C15	1.508333
C12	H27	1.091069
C13	C16	1.385245
C14	C17	1.385176
C14	H28	1.081855
C15	H31	1.090010
C15	H30	1.090894
C15	H29	1.089857
C16	H32	1.081659
C16	C18	1.385598
C17	C18	1.385542
C17	H33	1.081300

Solvation input


CPCM Dielectric	-0.02049810Eh
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	-4428.06571047	Eh
Nuclear Repulsion	2234.08299469	Eh
Electronic Energy	-6662.14870516	Eh
One Electron Energy	-10580.67003217	Eh
Two Electron Energy	3918.52132701	Eh
Potential Energy	-8847.48299938	Eh
Kinetic Energy	4419.41728891	Eh
Virial Ratio	2.00195691
Dispersion correction	-0.017803023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.16338	75.86314	-1.30024
y	-12.90110	13.45937	0.55827
z	-0.80187	0.81823	0.01635
μ [Debye]			3.59695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06571047	Eh
Final Single Point Energy	-4428.08351349
CPCM Dielectric	-0.0204981	Eh
Nuclear Repulsion	2234.08299469	Eh
Dispersion correction	-0.017803023	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License