Profenofos_CONF219_octanol

Title:	Profenofos_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395508
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_CONF219_octanol
Br	4.531591	0.600962	1.344532
Cl	0.273584	2.336403	-1.682671
S	-2.354094	-1.674911	0.826545
P	-2.182074	-0.164815	-0.569986
O	-0.759282	-0.389362	-1.332929
O	-1.880265	1.070861	0.374636
O	-3.252623	-0.057894	-1.580448
C	-2.797895	-3.087874	-0.257959
C	-4.294740	-3.228057	-0.458627
C	-4.625079	-4.457147	-1.290770
C	0.439350	-0.172837	-0.715154
C	-2.815800	2.156633	0.577331
C	1.042611	1.076972	-0.799916
C	1.078108	-1.194501	-0.035291
C	-3.978119	1.750746	1.447430
C	2.266114	1.313798	-0.195649
C	2.302111	-0.973739	0.574616
C	2.880855	0.282318	0.496556
H	-2.389067	-3.960496	0.253246
H	-2.263649	-3.001022	-1.205325
H	-4.784609	-3.299002	0.515008
H	-4.686522	-2.333413	-0.943804
H	-4.268487	-5.371536	-0.814023
H	-5.702497	-4.555667	-1.424406
H	-4.174394	-4.402020	-2.283253
H	-2.226088	2.937968	1.052255
H	-3.152514	2.531673	-0.389451
H	0.622295	-2.173677	0.013026
H	-3.643979	1.358979	2.408043
H	-4.593968	2.629431	1.642790
H	-4.612810	1.006176	0.966158
H	2.717159	2.293627	-0.269702
H	2.783425	-1.783842	1.103689

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	1.882957
Cl2	C13	1.719542
S3	P4	2.064044
S3	C8	1.835640
P4	O5	1.629982
P4	O6	1.584391
P4	O7	1.475988
O5	C11	1.365741
O6	C12	1.447485
C8	C9	1.516728
C8	H19	1.090844
C8	H20	1.091084
C9	H22	1.090540
C9	H21	1.092232
C9	C10	1.520608
C10	H23	1.091125
C10	H24	1.090135
C10	H25	1.091411
C11	C14	1.383482
C11	C13	1.390371
C12	H27	1.090275
C12	C15	1.507582
C12	H26	1.088025
C13	C16	1.384985
C14	C17	1.385246
C14	H28	1.081150
C15	H31	1.090339
C15	H29	1.089912
C15	H30	1.090652
C16	C18	1.386003
C16	H32	1.081199
C17	C18	1.385178
C17	H33	1.080670

Solvation input


CPCM Dielectric	-0.02203810Eh
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	-4428.06637629	Eh
Nuclear Repulsion	2237.35602481	Eh
Electronic Energy	-6665.42240110	Eh
One Electron Energy	-10586.93517097	Eh
Two Electron Energy	3921.51276987	Eh
Potential Energy	-8847.51351927	Eh
Kinetic Energy	4419.44714298	Eh
Virial Ratio	2.00195030
Dispersion correction	-0.016997704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.33434	78.27396	-0.06039
y	-25.41215	24.60204	-0.81011
z	-9.25203	10.53171	1.27968
μ [Debye]			3.85275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06637629	Eh
Final Single Point Energy	-4428.08337399
CPCM Dielectric	-0.0220381	Eh
Nuclear Repulsion	2237.35602481	Eh
Dispersion correction	-0.016997704	Eh

Report data

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