Profenofos_CONF890_water

Title:	Profenofos_CONF890_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395101
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_CONF890_water
Br	4.329488	1.064110	1.409573
Cl	0.741218	-2.239555	-1.140630
S	-3.735128	-0.656784	-1.625305
P	-2.386787	0.663979	-0.822491
O	-0.946502	0.106633	-1.320167
O	-2.226363	0.446675	0.742720
O	-2.744705	2.032653	-1.257895
C	-3.050778	-2.326116	-1.309548
C	-2.923360	-2.732289	0.145992
C	-2.544541	-4.201982	0.254825
C	0.232506	0.367569	-0.675360
C	-3.130243	1.063776	1.690344
C	1.139901	-0.676246	-0.539493
C	0.561101	1.623861	-0.189866
C	-2.573530	2.370483	2.194647
C	2.368182	-0.474666	0.069523
C	1.778131	1.835702	0.436090
C	2.672780	0.784387	0.560645
H	-2.105389	-2.414943	-1.841720
H	-3.768940	-2.969779	-1.821702
H	-2.163238	-2.129018	0.641910
H	-3.866464	-2.548258	0.664244
H	-2.441342	-4.498115	1.298732
H	-3.300475	-4.843838	-0.199644
H	-1.593610	-4.404790	-0.240288
H	-4.117400	1.198117	1.243605
H	-3.231829	0.341692	2.498139
H	-0.120502	2.456437	-0.306169
H	-1.586412	2.238080	2.637578
H	-2.506091	3.116601	1.403708
H	-3.235557	2.762503	2.967370
H	3.060140	-1.300783	0.161024
H	2.011233	2.822629	0.810912

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	1.882447
Cl2	C13	1.721699
S3	C8	1.831586
S3	P4	2.051085
P4	O6	1.588346
P4	O7	1.480186
P4	O5	1.622571
O5	C11	1.368913
O6	C12	1.447689
C8	C9	1.516512
C8	H20	1.091953
C8	H19	1.088512
C9	C10	1.521626
C9	H22	1.091741
C9	H21	1.089796
C10	H23	1.089994
C10	H24	1.090852
C10	H25	1.091118
C11	C14	1.386344
C11	C13	1.389739
C12	H27	1.088236
C12	C15	1.507227
C12	H26	1.091834
C13	C16	1.385716
C14	C17	1.384868
C14	H28	1.082262
C15	H30	1.089415
C15	H31	1.090440
C15	H29	1.090009
C16	H32	1.081502
C16	C18	1.385350
C17	C18	1.386064
C17	H33	1.081135

Solvation input


CPCM Dielectric	-0.02624741Eh
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	-4428.05513797	Eh
Nuclear Repulsion	2259.74608678	Eh
Electronic Energy	-6687.80122476	Eh
One Electron Energy	-10631.07297387	Eh
Two Electron Energy	3943.27174911	Eh
Potential Energy	-8847.47181959	Eh
Kinetic Energy	4419.41668162	Eh
Virial Ratio	2.00195466
Dispersion correction	-0.018765322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.14021	65.88617	-0.25404
y	-17.00869	15.67117	-1.33752
z	-1.54512	3.24566	1.70055
μ [Debye]			5.53700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05513797	Eh
Final Single Point Energy	-4428.07390329
CPCM Dielectric	-0.02624741	Eh
Nuclear Repulsion	2259.74608678	Eh
Dispersion correction	-0.018765322	Eh

Report data

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