Profenofos_CONF717_water

Title:	Profenofos_CONF717_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395169
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_CONF717_water
Br	4.492760	1.192061	-0.421526
Cl	-0.254550	1.383589	2.369993
S	-3.944865	-1.196867	0.402919
P	-2.272315	-0.356361	-0.445649
O	-1.095006	-0.795874	0.599375
O	-2.455362	1.190340	-0.149872
O	-1.986570	-0.737739	-1.849046
C	-3.906816	-2.849742	-0.394825
C	-2.800913	-3.764106	0.096989
C	-2.915670	-5.140870	-0.540110
C	0.184607	-0.357287	0.361064
C	-2.338733	2.204452	-1.180072
C	0.705373	0.676260	1.130147
C	0.962962	-0.940190	-0.625250
C	-0.902111	2.594259	-1.418627
C	1.993684	1.139531	0.911207
C	2.251050	-0.487741	-0.857249
C	2.750002	0.556188	-0.093367
H	-3.872168	-2.709258	-1.474592
H	-4.887012	-3.264825	-0.154406
H	-1.824720	-3.339304	-0.143217
H	-2.851753	-3.846861	1.184127
H	-3.871281	-5.611590	-0.304599
H	-2.830877	-5.083292	-1.626227
H	-2.124699	-5.799589	-0.181922
H	-2.814118	1.856900	-2.097631
H	-2.915155	3.047275	-0.804559
H	0.569738	-1.762942	-1.206500
H	-0.428814	2.961128	-0.508327
H	-0.311892	1.766239	-1.813425
H	-0.875750	3.398483	-2.154912
H	2.380841	1.948076	1.516445
H	2.844328	-0.952170	-1.632542

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	1.883940
Cl2	C13	1.720170
S3	P4	2.055223
S3	C8	1.835712
P4	O6	1.585331
P4	O7	1.482101
P4	O5	1.634412
O5	C11	1.373521
O6	C12	1.450289
C8	H19	1.089419
C8	H20	1.091274
C8	C9	1.516893
C9	H21	1.091379
C9	H22	1.091468
C9	C10	1.521362
C10	H25	1.089883
C10	H24	1.090942
C10	H23	1.090979
C11	C13	1.389570
C11	C14	1.385073
C12	H27	1.087944
C12	H26	1.090274
C12	C15	1.507561
C13	C16	1.386470
C14	C17	1.384812
C14	H28	1.081387
C15	H29	1.089610
C15	H31	1.090682
C15	H30	1.090798
C16	H32	1.081642
C16	C18	1.386173
C17	C18	1.386455
C17	H33	1.081088

Solvation input


CPCM Dielectric	-0.02394734Eh
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	-4428.05461388	Eh
Nuclear Repulsion	2260.88280052	Eh
Electronic Energy	-6688.93741440	Eh
One Electron Energy	-10634.19877792	Eh
Two Electron Energy	3945.26136352	Eh
Potential Energy	-8847.47812785	Eh
Kinetic Energy	4419.42351397	Eh
Virial Ratio	2.00195299
Dispersion correction	-0.018541667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.59895	61.31691	-0.28204
y	-28.86204	28.60859	-0.25345
z	-9.49027	9.20488	-0.28540
μ [Debye]			1.20631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05461388	Eh
Final Single Point Energy	-4428.07315555
CPCM Dielectric	-0.02394734	Eh
Nuclear Repulsion	2260.88280052	Eh
Dispersion correction	-0.018541667	Eh

Report data

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