Profenofos_CONF400_water

Title:	Profenofos_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395277
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_CONF400_water
Br	4.448572	-1.056344	-0.488498
Cl	0.120987	0.328611	2.621554
S	-2.555378	-0.784788	-1.073804
P	-2.304081	1.227607	-0.747868
O	-0.991354	1.406269	0.191572
O	-3.325686	1.755948	0.343325
O	-2.281700	1.926552	-2.052458
C	-2.557667	-1.527546	0.608265
C	-1.465849	-2.575917	0.731027
C	-1.498464	-3.241253	2.098580
C	0.222578	0.824916	-0.024916
C	-4.599300	2.341873	-0.015424
C	0.880957	0.289848	1.077276
C	0.831822	0.787174	-1.268392
C	-5.574838	1.335406	-0.571079
C	2.141156	-0.269644	0.949642
C	2.088105	0.221244	-1.412865
C	2.733500	-0.300495	-0.303007
H	-3.544703	-1.967977	0.746656
H	-2.444689	-0.746049	1.359271
H	-1.592934	-3.330660	-0.048296
H	-0.490846	-2.114820	0.561743
H	-2.455019	-3.734107	2.279115
H	-0.716812	-3.997278	2.176812
H	-1.339500	-2.515913	2.897792
H	-4.970276	2.766091	0.915199
H	-4.432948	3.162223	-0.714446
H	0.342981	1.215541	-2.133032
H	-6.541557	1.824282	-0.694421
H	-5.272540	0.957765	-1.547789
H	-5.711079	0.491354	0.104879
H	2.635174	-0.674213	1.822468
H	2.547019	0.204977	-2.391429

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	1.883398
Cl2	C13	1.721584
S3	P4	2.054049
S3	C8	1.838763
P4	O7	1.480196
P4	O6	1.585409
P4	O5	1.624106
O5	C11	1.363257
O6	C12	1.447101
C8	H19	1.089666
C8	H20	1.089730
C8	C9	1.518624
C9	C10	1.521163
C9	H22	1.091741
C9	H21	1.092306
C10	H24	1.090263
C10	H25	1.090930
C10	H23	1.091098
C11	C13	1.390895
C11	C14	1.385220
C12	C15	1.507781
C12	H26	1.087954
C12	H27	1.090541
C13	C16	1.384711
C14	C17	1.385423
C14	H28	1.081696
C15	H29	1.090302
C15	H30	1.089935
C15	H31	1.089910
C16	H32	1.081460
C16	C18	1.385984
C17	H33	1.080951
C17	C18	1.385832

Solvation input


CPCM Dielectric	-0.02537502Eh
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	-4428.05521535	Eh
Nuclear Repulsion	2270.48733031	Eh
Electronic Energy	-6698.54254566	Eh
One Electron Energy	-10652.73280759	Eh
Two Electron Energy	3954.19026192	Eh
Potential Energy	-8847.47230934	Eh
Kinetic Energy	4419.41709398	Eh
Virial Ratio	2.00195458
Dispersion correction	-0.019039935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.21544	70.14525	-1.07019
y	0.51755	-1.59047	-1.07291
z	6.69952	-5.51713	1.18239
μ [Debye]			4.88561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05521535	Eh
Final Single Point Energy	-4428.07425529
CPCM Dielectric	-0.02537502	Eh
Nuclear Repulsion	2270.48733031	Eh
Dispersion correction	-0.019039935	Eh

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