Profenofos_CONF450_water

Title:	Profenofos_CONF450_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395259
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_CONF450_water
Br	4.488273	-0.697782	0.058766
Cl	0.256569	2.694329	-0.883190
S	-2.796137	-1.556558	0.785162
P	-2.429103	0.304614	-0.026863
O	-1.244853	0.909083	0.922261
O	-3.662844	1.162838	0.472324
O	-2.115425	0.335234	-1.473914
C	-3.093505	-2.605306	-0.696905
C	-1.907177	-3.483026	-1.050139
C	-0.688467	-2.742779	-1.568152
C	0.059569	0.536674	0.725682
C	-3.913729	2.523091	0.025000
C	0.877343	1.286318	-0.111582
C	0.581183	-0.560821	1.389815
C	-3.257133	3.543175	0.919021
C	2.201319	0.927456	-0.310281
C	1.902068	-0.932778	1.201455
C	2.696710	-0.191633	0.340939
H	-3.397514	-1.972623	-1.528837
H	-3.953422	-3.214873	-0.422463
H	-1.637963	-4.093135	-0.185678
H	-2.260693	-4.180576	-1.814068
H	-0.923028	-2.158043	-2.457445
H	-0.270850	-2.068209	-0.820561
H	0.097079	-3.449243	-1.836949
H	-3.594342	2.634918	-1.011788
H	-4.996814	2.623428	0.053888
H	-0.044489	-1.131184	2.062423
H	-2.171768	3.536401	0.831000
H	-3.605131	4.533576	0.625128
H	-3.527906	3.393159	1.963659
H	2.822621	1.521001	-0.966870
H	2.287303	-1.796772	1.724845

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	1.882952
Cl2	C13	1.721405
S3	C8	1.839789
S3	P4	2.063507
P4	O6	1.583620
P4	O7	1.480975
P4	O5	1.633606
O5	C11	1.370711
O6	C12	1.453730
C8	H20	1.089196
C8	H19	1.088494
C8	C9	1.517413
C9	H21	1.091788
C9	H22	1.093223
C9	C10	1.517088
C10	H24	1.090111
C10	H23	1.089852
C10	H25	1.090149
C11	C14	1.384792
C11	C13	1.389867
C12	H26	1.090616
C12	H27	1.088106
C12	C15	1.506972
C13	C16	1.386065
C14	C17	1.385124
C14	H28	1.081287
C15	H30	1.090124
C15	H29	1.088949
C15	H31	1.089537
C16	H32	1.081398
C16	C18	1.386312
C17	H33	1.081124
C17	C18	1.386088

Solvation input


CPCM Dielectric	-0.02484731Eh
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	-4428.05282349	Eh
Nuclear Repulsion	2280.85535168	Eh
Electronic Energy	-6708.90817517	Eh
One Electron Energy	-10674.64037524	Eh
Two Electron Energy	3965.73220006	Eh
Potential Energy	-8847.47450383	Eh
Kinetic Energy	4419.42168034	Eh
Virial Ratio	2.00195300
Dispersion correction	-0.018802040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.56330	62.78901	-0.77429
y	-2.87041	2.25129	-0.61912
z	-2.93073	3.67746	0.74673
μ [Debye]			3.15474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05282349	Eh
Final Single Point Energy	-4428.07162553
CPCM Dielectric	-0.02484731	Eh
Nuclear Repulsion	2280.85535168	Eh
Dispersion correction	-0.018802040	Eh

Report data

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