Profenofos_CONF365_water

Title:	Profenofos_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395286
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_CONF365_water
Br	4.249746	-0.918783	-0.468191
Cl	-0.109173	0.209018	2.696998
S	-2.796048	-1.049221	0.609911
P	-2.511900	0.725825	-0.405954
O	-1.224457	1.456245	0.292667
O	-3.671221	1.643599	0.157519
O	-2.386821	0.597223	-1.876871
C	-2.437974	-2.276738	-0.708686
C	-0.961392	-2.532256	-0.943167
C	-0.241293	-3.119167	0.258518
C	0.028073	0.934631	0.104036
C	-4.169941	2.779964	-0.599084
C	0.666600	0.302361	1.164697
C	0.675445	1.048393	-1.116151
C	-3.187674	3.922212	-0.656177
C	1.930561	-0.243887	1.004175
C	1.937629	0.506524	-1.291866
C	2.547915	-0.147405	-0.232320
H	-2.951686	-1.970620	-1.617408
H	-2.933893	-3.179362	-0.347309
H	-0.895985	-3.229496	-1.783298
H	-0.468146	-1.615365	-1.272914
H	-0.287829	-2.456948	1.123796
H	-0.679335	-4.075478	0.549715
H	0.811463	-3.291177	0.033941
H	-4.449311	2.446547	-1.598855
H	-5.077788	3.072740	-0.076432
H	0.199361	1.569381	-1.935229
H	-3.671533	4.766629	-1.147699
H	-2.885261	4.243990	0.339737
H	-2.296470	3.677716	-1.234586
H	2.407487	-0.739635	1.838473
H	2.423333	0.599550	-2.253286

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	1.883318
Cl2	C13	1.720024
S3	P4	2.064827
S3	C8	1.836767
P4	O6	1.582351
P4	O5	1.636794
P4	O7	1.481816
O5	C11	1.369852
O6	C12	1.453443
C8	H19	1.087835
C8	C9	1.516761
C8	H20	1.091448
C9	H21	1.093728
C9	H22	1.092114
C9	C10	1.518899
C10	H24	1.091424
C10	H25	1.090100
C10	H23	1.090599
C11	C14	1.385961
C11	C13	1.390138
C12	C15	1.507594
C12	H27	1.087690
C12	H26	1.090301
C13	C16	1.386273
C14	C17	1.384777
C14	H28	1.081191
C15	H30	1.089422
C15	H29	1.090300
C15	H31	1.090220
C16	C18	1.385408
C16	H32	1.081331
C17	C18	1.386618
C17	H33	1.081152

Solvation input


CPCM Dielectric	-0.02292990Eh
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	-4428.05406425	Eh
Nuclear Repulsion	2316.52249055	Eh
Electronic Energy	-6744.57655480	Eh
One Electron Energy	-10745.56583508	Eh
Two Electron Energy	4000.98928028	Eh
Potential Energy	-8847.48232031	Eh
Kinetic Energy	4419.42825607	Eh
Virial Ratio	2.00195179
Dispersion correction	-0.020194698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.51375	56.22137	-0.29238
y	7.54463	-7.43023	0.11440
z	-7.72737	7.30881	-0.41856
μ [Debye]			1.32994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05406425	Eh
Final Single Point Energy	-4428.07425894
CPCM Dielectric	-0.0229299	Eh
Nuclear Repulsion	2316.52249055	Eh
Dispersion correction	-0.020194698	Eh

Report data

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