Profenofos_CONF456_water

Title:	Profenofos_CONF456_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395254
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_CONF456_water
Br	4.796516	0.857417	-0.656551
Cl	0.195442	1.680209	2.252233
S	-3.733581	-0.963723	0.739167
P	-2.102914	-0.208441	-0.263732
O	-0.875073	-0.595675	0.733117
O	-2.169917	1.361895	-0.047692
O	-1.930913	-0.682460	-1.657016
C	-3.896632	-2.597610	-0.074684
C	-2.836036	-3.603717	0.328575
C	-3.072181	-4.938144	-0.362622
C	0.411071	-0.259501	0.390589
C	-2.723374	2.252909	-1.045164
C	1.038756	0.795798	1.041455
C	1.102616	-0.986700	-0.563436
C	-4.231322	2.241998	-1.052425
C	2.349973	1.129502	0.740135
C	2.412067	-0.663857	-0.877124
C	3.021404	0.398261	-0.227053
H	-3.928440	-2.444606	-1.152807
H	-4.887680	-2.935897	0.232341
H	-1.842899	-3.231874	0.067855
H	-2.850252	-3.732603	1.412512
H	-3.007731	-4.838233	-1.447167
H	-2.328969	-5.672812	-0.053366
H	-4.056965	-5.342561	-0.123518
H	-2.342242	3.235698	-0.775472
H	-2.320637	1.996967	-2.026008
H	0.623988	-1.824628	-1.051962
H	-4.639238	2.470351	-0.067961
H	-4.581933	3.006967	-1.745702
H	-4.636314	1.286263	-1.384938
H	2.822547	1.953282	1.257345
H	2.936216	-1.243868	-1.623787

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	1.883166
Cl2	C13	1.720275
S3	C8	1.832628
S3	P4	2.057992
P4	O6	1.586543
P4	O5	1.628266
P4	O7	1.481728
O5	C11	1.372773
O6	C12	1.447471
C8	H19	1.089390
C8	H20	1.091274
C8	C9	1.516487
C9	H22	1.091665
C9	C10	1.521254
C9	H21	1.092045
C10	H24	1.089835
C10	H23	1.091043
C10	H25	1.091111
C11	C14	1.384636
C11	C13	1.389702
C12	H27	1.090760
C12	H26	1.088058
C12	C15	1.508005
C13	C16	1.386161
C14	C17	1.384662
C14	H28	1.081603
C15	H30	1.090293
C15	H31	1.089960
C15	H29	1.089821
C16	H32	1.081409
C16	C18	1.385996
C17	H33	1.081041
C17	C18	1.386354

Solvation input


CPCM Dielectric	-0.02376891Eh
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	-4428.05514046	Eh
Nuclear Repulsion	2223.37131579	Eh
Electronic Energy	-6651.42645626	Eh
One Electron Energy	-10559.45658220	Eh
Two Electron Energy	3908.03012594	Eh
Potential Energy	-8847.48938155	Eh
Kinetic Energy	4419.43424109	Eh
Virial Ratio	2.00195068
Dispersion correction	-0.016603314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.84984	74.89941	-0.95043
y	-26.24625	25.93712	-0.30913
z	-4.67412	4.45540	-0.21871
μ [Debye]			2.60048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05514046	Eh
Final Single Point Energy	-4428.07174378
CPCM Dielectric	-0.02376891	Eh
Nuclear Repulsion	2223.37131579	Eh
Dispersion correction	-0.016603314	Eh

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