Profenofos_CONF760_octanol

Title:	Profenofos_CONF760_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395441
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_CONF760_octanol
Br	4.547920	1.771399	0.291978
Cl	0.765051	-2.002394	-1.052669
S	-3.643501	-1.437142	0.581662
P	-2.170285	-0.061987	0.178026
O	-0.898510	-0.685750	0.987417
O	-2.625368	1.149393	1.100991
O	-1.859499	0.270918	-1.228524
C	-3.082684	-2.891364	-0.389619
C	-3.348842	-2.786467	-1.879671
C	-2.952863	-4.071213	-2.593580
C	0.333148	-0.111416	0.820018
C	-3.035597	2.422561	0.542616
C	1.222390	-0.636029	-0.110217
C	0.711847	0.970892	1.596436
C	-1.863918	3.357901	0.382922
C	2.484019	-0.084660	-0.269184
C	1.967202	1.536460	1.446533
C	2.839702	1.006991	0.508323
H	-3.644718	-3.718173	0.048612
H	-2.030728	-3.075938	-0.170526
H	-4.408085	-2.578009	-2.046022
H	-2.791524	-1.948209	-2.298493
H	-3.148149	-3.994834	-3.663959
H	-1.889729	-4.286390	-2.467583
H	-3.513286	-4.929136	-2.217558
H	-3.551509	2.269436	-0.407362
H	-3.760648	2.819290	1.251695
H	0.026255	1.369072	2.332724
H	-1.140478	2.985488	-0.343554
H	-2.228476	4.321838	0.023879
H	-1.353771	3.529292	1.331796
H	3.164255	-0.507063	-0.996482
H	2.244460	2.381383	2.061947

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	1.883914
Cl2	C13	1.721722
S3	P4	2.055320
S3	C8	1.836481
P4	O6	1.589467
P4	O5	1.631443
P4	O7	1.478444
O5	C11	1.369257
O6	C12	1.449492
C8	C9	1.517267
C8	H20	1.090266
C8	H19	1.091578
C9	H22	1.090271
C9	H21	1.092302
C9	C10	1.522182
C10	H24	1.091985
C10	H23	1.090725
C10	H25	1.091558
C11	C13	1.389715
C11	C14	1.384785
C12	H27	1.088984
C12	H26	1.091820
C12	C15	1.507712
C13	C16	1.385996
C14	C17	1.385011
C14	H28	1.081991
C15	H31	1.090865
C15	H29	1.090791
C15	H30	1.091324
C16	C18	1.386625
C16	H32	1.081715
C17	C18	1.386301
C17	H33	1.081435

Solvation input


CPCM Dielectric	-0.02086988Eh
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	-4428.06692128	Eh
Nuclear Repulsion	2247.16694635	Eh
Electronic Energy	-6675.23386762	Eh
One Electron Energy	-10606.88243831	Eh
Two Electron Energy	3931.64857069	Eh
Potential Energy	-8847.47619658	Eh
Kinetic Energy	4419.40927531	Eh
Virial Ratio	2.00195901
Dispersion correction	-0.017849877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.82555	67.16288	-0.66267
y	-18.77482	19.09752	0.32271
z	-8.67131	9.47866	0.80735
μ [Debye]			2.77869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06692128	Eh
Final Single Point Energy	-4428.08477115
CPCM Dielectric	-0.02086988	Eh
Nuclear Repulsion	2247.16694635	Eh
Dispersion correction	-0.017849877	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License