Profenofos_CONF414_water

Title:	Profenofos_CONF414_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395270
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_CONF414_water
Br	4.783891	1.421470	-0.210314
Cl	0.669669	-2.188093	-0.730017
S	-3.563945	-1.146352	0.879292
P	-2.068007	0.138138	0.301145
O	-0.784518	-0.422277	1.132514
O	-2.419766	1.465643	1.101884
O	-1.798134	0.289583	-1.147105
C	-3.194628	-2.629479	-0.137866
C	-3.748522	-2.551776	-1.547911
C	-3.411066	-3.814651	-2.326810
C	0.474412	0.022405	0.808288
C	-3.101915	2.578828	0.468467
C	1.270283	-0.724592	-0.051279
C	0.972009	1.188191	1.364811
C	-4.562237	2.296827	0.222397
C	2.558670	-0.315845	-0.353915
C	2.256710	1.613291	1.068730
C	3.036613	0.857963	0.206666
H	-3.651981	-3.449691	0.417304
H	-2.119320	-2.805369	-0.128096
H	-4.830442	-2.414468	-1.505821
H	-3.339259	-1.682759	-2.063036
H	-2.331592	-3.955288	-2.403946
H	-3.829033	-4.702923	-1.850722
H	-3.810425	-3.763511	-3.339740
H	-2.976798	3.404723	1.164720
H	-2.585791	2.837520	-0.456542
H	0.357267	1.764341	2.043457
H	-5.031780	3.204120	-0.158391
H	-4.713450	1.513595	-0.520734
H	-5.077466	2.014321	1.140245
H	3.164385	-0.910459	-1.023604
H	2.629189	2.523839	1.517179

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	1.882656
Cl2	C13	1.721412
S3	C8	1.835939
S3	P4	2.054750
P4	O6	1.589713
P4	O7	1.480944
P4	O5	1.628675
O5	C11	1.373961
O6	C12	1.451112
C8	C9	1.516926
C8	H19	1.090932
C8	H20	1.089642
C9	H21	1.091410
C9	C10	1.521648
C9	H22	1.089973
C10	H25	1.090014
C10	H24	1.091047
C10	H23	1.091326
C11	C13	1.389342
C11	C14	1.384333
C12	C15	1.507520
C12	H26	1.087440
C12	H27	1.090389
C13	C16	1.385137
C14	C17	1.385219
C14	H28	1.081858
C15	H31	1.089824
C15	H30	1.090212
C15	H29	1.090253
C16	H32	1.081175
C16	C18	1.385823
C17	H33	1.081177
C17	C18	1.386335

Solvation input


CPCM Dielectric	-0.02531906Eh
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	-4428.05506100	Eh
Nuclear Repulsion	2229.43860187	Eh
Electronic Energy	-6657.49366287	Eh
One Electron Energy	-10571.76466215	Eh
Two Electron Energy	3914.27099929	Eh
Potential Energy	-8847.48039104	Eh
Kinetic Energy	4419.42533005	Eh
Virial Ratio	2.00195268
Dispersion correction	-0.017005549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.36383	78.36053	-1.00329
y	-16.36122	16.80031	0.43909
z	-4.08183	4.85475	0.77291
μ [Debye]			3.40714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.055061	Eh
Final Single Point Energy	-4428.07206655
CPCM Dielectric	-0.02531906	Eh
Nuclear Repulsion	2229.43860187	Eh
Dispersion correction	-0.017005549	Eh

Report data

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