Profenofos_CONF849_octanol

Title:	Profenofos_CONF849_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395386
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_CONF849_octanol
Br	4.764229	1.040045	-0.539650
Cl	0.154538	1.203544	2.472715
S	-3.748746	-1.141795	0.529644
P	-2.120879	-0.244721	-0.352074
O	-0.871127	-0.763091	0.553303
O	-2.180460	1.266985	0.122841
O	-1.950931	-0.508948	-1.798173
C	-4.003765	-2.570264	-0.594356
C	-2.986973	-3.685041	-0.438464
C	-2.965012	-4.312288	0.943916
C	0.400792	-0.338498	0.273839
C	-3.244061	2.191012	-0.189851
C	1.010677	0.585844	1.114302
C	1.101412	-0.849673	-0.806197
C	-3.484525	2.380790	-1.666912
C	2.314005	0.998156	0.882079
C	2.402274	-0.444183	-1.053121
C	2.995257	0.481513	-0.208854
H	-4.042322	-2.194419	-1.615187
H	-5.006330	-2.919290	-0.340220
H	-3.244538	-4.443622	-1.183197
H	-1.991314	-3.326130	-0.709484
H	-2.266865	-5.149259	0.977242
H	-2.654320	-3.598162	1.707797
H	-3.949940	-4.692218	1.222155
H	-4.155024	1.863102	0.315326
H	-2.929021	3.125439	0.270501
H	0.637121	-1.584502	-1.449752
H	-3.919809	1.499984	-2.137487
H	-4.191424	3.201648	-1.793725
H	-2.568927	2.646313	-2.195335
H	2.772275	1.716312	1.548761
H	2.932972	-0.855478	-1.900660

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	1.884316
Cl2	C13	1.720411
S3	C8	1.835466
S3	P4	2.057212
P4	O6	1.585670
P4	O5	1.627973
P4	O7	1.479831
O5	C11	1.369729
O6	C12	1.443208
C8	H20	1.091577
C8	H19	1.088504
C8	C9	1.516870
C9	H21	1.093806
C9	C10	1.518188
C9	H22	1.092523
C10	H23	1.090431
C10	H24	1.090880
C10	H25	1.091717
C11	C14	1.385152
C11	C13	1.390232
C12	C15	1.508492
C12	H27	1.088268
C12	H26	1.092054
C13	C16	1.386576
C14	C17	1.384787
C14	H28	1.081528
C15	H29	1.089372
C15	H31	1.089978
C15	H30	1.090686
C16	H32	1.081769
C16	C18	1.386059
C17	H33	1.081261
C17	C18	1.386120

Solvation input


CPCM Dielectric	-0.02006972Eh
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	-4428.06538183	Eh
Nuclear Repulsion	2233.81431241	Eh
Electronic Energy	-6661.87969424	Eh
One Electron Energy	-10580.40317450	Eh
Two Electron Energy	3918.52348026	Eh
Potential Energy	-8847.49214845	Eh
Kinetic Energy	4419.42676663	Eh
Virial Ratio	2.00195469
Dispersion correction	-0.016725613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.00704	73.70892	-1.29811
y	-24.82047	24.53865	-0.28183
z	-4.88873	4.81229	-0.07644
μ [Debye]			3.38200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06538183	Eh
Final Single Point Energy	-4428.08210744
CPCM Dielectric	-0.02006972	Eh
Nuclear Repulsion	2233.81431241	Eh
Dispersion correction	-0.016725613	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License