Profenofos_CONF800_octanol

Title:	Profenofos_CONF800_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395413
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_CONF800_octanol
Br	4.189658	1.969471	0.919347
Cl	0.152245	-1.712985	1.579603
S	-3.285810	-1.827413	-1.698301
P	-2.007955	-0.273869	-1.288119
O	-0.571187	-1.039417	-1.193312
O	-2.214766	0.212614	0.210223
O	-2.099583	0.778736	-2.323096
C	-2.915110	-3.085625	-0.408839
C	-3.561579	-2.839619	0.940805
C	-5.077187	-2.759402	0.894146
C	0.513883	-0.351594	-0.721375
C	-2.525837	1.580022	0.567108
C	0.959743	-0.572721	0.576296
C	1.179281	0.553330	-1.531484
C	-1.270575	2.360261	0.862640
C	2.058929	0.113041	1.068924
C	2.280034	1.245064	-1.053742
C	2.703934	1.025025	0.248106
H	-1.834874	-3.195068	-0.331713
H	-3.294523	-4.007838	-0.853123
H	-3.258805	-3.675177	1.579101
H	-3.148130	-1.942432	1.402337
H	-5.420072	-1.894343	0.325191
H	-5.508617	-3.651284	0.435382
H	-5.490674	-2.672653	1.899362
H	-3.109336	2.052773	-0.224089
H	-3.159900	1.505840	1.449373
H	0.844380	0.711381	-2.548230
H	-1.545440	3.367253	1.180104
H	-0.694448	1.903493	1.667886
H	-0.633066	2.453073	-0.017536
H	2.389521	-0.067349	2.082849
H	2.785459	1.947355	-1.702518

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	1.884123
Cl2	C13	1.720140
S3	P4	2.052964
S3	C8	1.839355
P4	O7	1.479037
P4	O6	1.588857
P4	O5	1.630753
O5	C11	1.368650
O6	C12	1.447044
C8	H19	1.088502
C8	C9	1.516569
C8	H20	1.091705
C9	H21	1.094190
C9	H22	1.090365
C9	C10	1.518446
C10	H23	1.090691
C10	H24	1.091810
C10	H25	1.090393
C11	C13	1.389834
C11	C14	1.384889
C12	H26	1.090852
C12	H27	1.089004
C12	C15	1.507247
C13	C16	1.386060
C14	H28	1.082087
C14	C17	1.385060
C15	H30	1.090404
C15	H29	1.091039
C15	H31	1.090753
C16	C18	1.386178
C16	H32	1.081608
C17	C18	1.386693
C17	H33	1.081470

Solvation input


CPCM Dielectric	-0.02036915Eh
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	-4428.06553537	Eh
Nuclear Repulsion	2288.24203231	Eh
Electronic Energy	-6716.30756768	Eh
One Electron Energy	-10688.23248814	Eh
Two Electron Energy	3971.92492047	Eh
Potential Energy	-8847.48161321	Eh
Kinetic Energy	4419.41607784	Eh
Virial Ratio	2.00195715
Dispersion correction	-0.019869200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.41257	66.31173	-0.10085
y	-22.33520	21.90450	-0.43070
z	-3.59376	5.16258	1.56882
μ [Debye]			4.14310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06553537	Eh
Final Single Point Energy	-4428.08540457
CPCM Dielectric	-0.02036915	Eh
Nuclear Repulsion	2288.24203231	Eh
Dispersion correction	-0.019869200	Eh

Report data

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