Profenofos_CONF737_water

Title:	Profenofos_CONF737_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395162
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_CONF737_water
Br	4.489638	1.321628	-0.381699
Cl	-0.260380	1.397765	2.406874
S	-3.853242	-1.334766	0.503325
P	-2.202092	-0.479049	-0.380943
O	-1.018511	-0.855633	0.679931
O	-2.383219	1.075442	-0.121917
O	-1.918736	-0.883597	-1.779003
C	-4.225170	-2.730766	-0.634391
C	-3.607550	-4.055779	-0.233193
C	-2.090636	-4.103783	-0.286513
C	0.243354	-0.371161	0.436519
C	-2.344590	2.064401	-1.178839
C	0.722592	0.700298	1.179894
C	1.045492	-0.951188	-0.532312
C	-0.935457	2.530728	-1.441296
C	1.993301	1.205101	0.949849
C	2.316673	-0.457870	-0.774315
C	2.773944	0.623883	-0.036999
H	-3.947685	-2.437957	-1.645504
H	-5.313096	-2.792772	-0.605598
H	-3.956202	-4.334179	0.763435
H	-4.019930	-4.800671	-0.919717
H	-1.737587	-5.118746	-0.102911
H	-1.710746	-3.794216	-1.261087
H	-1.636632	-3.467231	0.472839
H	-2.805645	1.665290	-2.082799
H	-2.967122	2.882280	-0.820695
H	0.682129	-1.804109	-1.089772
H	-0.479216	2.952655	-0.546105
H	-0.300857	1.724735	-1.812452
H	-0.959154	3.311191	-2.202607
H	2.349850	2.041910	1.535027
H	2.929165	-0.920815	-1.535373

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	1.883951
Cl2	C13	1.719934
S3	P4	2.059242
S3	C8	1.838898
P4	O6	1.586299
P4	O7	1.482741
P4	O5	1.633442
O5	C11	1.373414
O6	C12	1.447970
C8	H19	1.088616
C8	H20	1.090072
C8	C9	1.515940
C9	C10	1.518610
C9	H21	1.091940
C9	H22	1.093726
C10	H25	1.089924
C10	H23	1.090185
C10	H24	1.090845
C11	C13	1.389352
C11	C14	1.385096
C12	H27	1.088457
C12	H26	1.090415
C12	C15	1.507316
C13	C16	1.386524
C14	C17	1.384857
C14	H28	1.081790
C15	H29	1.089745
C15	H30	1.090916
C15	H31	1.090540
C16	H32	1.081577
C16	C18	1.386033
C17	C18	1.386694
C17	H33	1.081052

Solvation input


CPCM Dielectric	-0.02268631Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05261741	Eh
Nuclear Repulsion	2273.78919611	Eh
Electronic Energy	-6701.84181352	Eh
One Electron Energy	-10660.22679758	Eh
Two Electron Energy	3958.38498406	Eh
Potential Energy	-8847.47715682	Eh
Kinetic Energy	4419.42453941	Eh
Virial Ratio	2.00195231
Dispersion correction	-0.019213682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.72788	61.14143	-0.58645
y	-27.69874	27.52542	-0.17332
z	-10.47887	9.95440	-0.52447
μ [Debye]			2.04774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05261741	Eh
Final Single Point Energy	-4428.07183109
CPCM Dielectric	-0.02268631	Eh
Nuclear Repulsion	2273.78919611	Eh
Dispersion correction	-0.019213682	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License