Profenofos_CONF882_octanol

Title:	Profenofos_CONF882_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395372
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_CONF882_octanol
Br	4.328610	0.033952	1.488863
Cl	0.500000	-0.997847	-2.336848
S	-2.372613	-1.154564	0.009384
P	-2.416426	0.820306	-0.585900
O	-0.946326	1.238222	-1.130962
O	-2.441933	1.613927	0.789322
O	-3.422940	1.142090	-1.614423
C	-3.057096	-1.968326	-1.491402
C	-3.123004	-3.469843	-1.269711
C	-1.768323	-4.142985	-1.123419
C	0.226366	0.950599	-0.495574
C	-3.639191	1.701967	1.595067
C	1.024449	-0.080962	-0.977861
C	0.665207	1.709617	0.577153
C	-3.540031	2.942591	2.442275
C	2.250832	-0.359631	-0.395198
C	1.885859	1.440827	1.173179
C	2.666037	0.404613	0.684289
H	-2.421893	-1.731355	-2.343801
H	-4.050246	-1.561718	-1.670967
H	-3.755536	-3.690494	-0.406220
H	-3.642685	-3.882393	-2.138506
H	-1.236407	-3.812102	-0.229939
H	-1.883034	-5.224762	-1.049148
H	-1.129576	-3.936325	-1.983596
H	-4.519292	1.742482	0.950262
H	-3.710207	0.804777	2.212361
H	0.062547	2.530321	0.941399
H	-3.477275	3.840323	1.826910
H	-4.432021	3.023794	3.063818
H	-2.673652	2.909175	3.103430
H	2.859636	-1.162731	-0.788159
H	2.211952	2.045944	2.008053

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	1.883847
Cl2	C13	1.721212
S3	P4	2.063103
S3	C8	1.839316
P4	O7	1.474610
P4	O6	1.587993
P4	O5	1.622634
O5	C11	1.364423
O6	C12	1.445823
C8	C9	1.519225
C8	H19	1.089138
C8	H20	1.088081
C9	H21	1.092886
C9	H22	1.093193
C9	C10	1.519764
C10	H25	1.091151
C10	H24	1.090374
C10	H23	1.091203
C11	C14	1.385436
C11	C13	1.390559
C12	H26	1.091784
C12	C15	1.505570
C12	H27	1.091350
C13	C16	1.386062
C14	C17	1.384733
C14	H28	1.081402
C15	H29	1.090200
C15	H31	1.090346
C15	H30	1.090209
C16	H32	1.081679
C16	C18	1.386274
C17	C18	1.386157
C17	H33	1.081442

Solvation input


CPCM Dielectric	-0.02176071Eh
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	-4428.06718890	Eh
Nuclear Repulsion	2250.77771144	Eh
Electronic Energy	-6678.84490034	Eh
One Electron Energy	-10613.63383640	Eh
Two Electron Energy	3934.78893606	Eh
Potential Energy	-8847.48949423	Eh
Kinetic Energy	4419.42230533	Eh
Virial Ratio	2.00195611
Dispersion correction	-0.016930371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.53046	68.18947	-0.34099
y	-7.22718	6.65499	-0.57219
z	-6.90750	8.49449	1.58699
μ [Debye]			4.37471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0671889	Eh
Final Single Point Energy	-4428.08411927
CPCM Dielectric	-0.02176071	Eh
Nuclear Repulsion	2250.77771144	Eh
Dispersion correction	-0.016930371	Eh

Report data

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