Profenofos_CONF493_water

Title:	Profenofos_CONF493_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395245
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_CONF493_water
Br	4.848733	0.397330	-0.495133
Cl	0.328272	-0.045258	2.622611
S	-1.806633	-1.782410	0.442912
P	-2.176234	0.046657	-0.427940
O	-1.079384	1.001772	0.304839
O	-3.508446	0.582278	0.245811
O	-2.133777	0.074311	-1.908995
C	-2.607114	-2.876892	-0.795614
C	-4.117164	-2.753766	-0.886870
C	-4.841191	-2.998317	0.424909
C	0.263690	0.848876	0.085253
C	-4.322865	1.604829	-0.384303
C	1.057585	0.371303	1.121150
C	0.844727	1.198995	-1.121632
C	-3.679917	2.968000	-0.339040
C	2.426929	0.238053	0.959368
C	2.212268	1.067964	-1.299965
C	2.990032	0.584021	-0.259244
H	-2.323082	-3.875902	-0.460790
H	-2.128231	-2.709573	-1.758692
H	-4.392746	-1.779620	-1.297260
H	-4.440025	-3.489717	-1.628070
H	-4.570917	-3.965797	0.851275
H	-4.607776	-2.231979	1.164419
H	-5.920840	-2.991886	0.276353
H	-4.549244	1.304588	-1.407883
H	-5.252319	1.594460	0.180697
H	0.234410	1.594261	-1.922087
H	-4.390474	3.700784	-0.722066
H	-3.420838	3.255701	0.679511
H	-2.785546	3.025703	-0.959775
H	3.027202	-0.135935	1.777567
H	2.650186	1.347123	-2.248171

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	1.882888
Cl2	C13	1.720409
S3	P4	2.059241
S3	C8	1.836466
P4	O7	1.481921
P4	O5	1.628585
P4	O6	1.586070
O5	C11	1.369468
O6	C12	1.451183
C8	H19	1.091239
C8	C9	1.517807
C8	H20	1.088505
C9	H21	1.092395
C9	H22	1.093271
C9	C10	1.518152
C10	H25	1.089840
C10	H24	1.090244
C10	H23	1.091262
C11	C14	1.384471
C11	C13	1.389758
C12	C15	1.507868
C12	H27	1.087758
C12	H26	1.090462
C13	C16	1.385291
C14	C17	1.385330
C14	H28	1.081411
C15	H30	1.089651
C15	H29	1.090217
C15	H31	1.090202
C16	H32	1.081501
C16	C18	1.386288
C17	H33	1.081109
C17	C18	1.386441

Solvation input


CPCM Dielectric	-0.02417991Eh
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	-4428.05526820	Eh
Nuclear Repulsion	2245.77461928	Eh
Electronic Energy	-6673.82988747	Eh
One Electron Energy	-10604.40782499	Eh
Two Electron Energy	3930.57793752	Eh
Potential Energy	-8847.48928504	Eh
Kinetic Energy	4419.43401685	Eh
Virial Ratio	2.00195076
Dispersion correction	-0.017055805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.82202	82.64556	-1.17646
y	-8.61105	8.58483	-0.02623
z	-5.55261	5.30833	-0.24429
μ [Debye]			3.05484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0552682	Eh
Final Single Point Energy	-4428.072324
CPCM Dielectric	-0.02417991	Eh
Nuclear Repulsion	2245.77461928	Eh
Dispersion correction	-0.017055805	Eh

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