Profenofos_CONF90_water

Title:	Profenofos_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395096
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_CONF90_water
Br	4.877085	0.141889	0.122459
Cl	-0.130028	1.110439	2.218431
S	-1.891554	-1.497426	0.415068
P	-2.094980	-0.034521	-1.032557
O	-1.018045	1.075866	-0.535382
O	-3.443899	0.766180	-0.832122
O	-1.941509	-0.505815	-2.426294
C	-2.580554	-2.940613	-0.486070
C	-4.075085	-2.882207	-0.739796
C	-4.916264	-2.784549	0.520233
C	0.317961	0.814609	-0.415712
C	-3.913250	1.283986	0.435428
C	0.881606	0.832915	0.854060
C	1.115130	0.585726	-1.523599
C	-3.646751	2.762582	0.555959
C	2.241600	0.635207	1.025642
C	2.476086	0.380276	-1.367606
C	3.026099	0.407940	-0.095108
H	-2.333107	-3.780358	0.165477
H	-2.015217	-3.067142	-1.407334
H	-4.311311	-2.060237	-1.419203
H	-4.329054	-3.798343	-1.279697
H	-4.693108	-3.601926	1.208101
H	-4.745615	-1.846899	1.051213
H	-5.978029	-2.834381	0.279144
H	-4.981943	1.077627	0.451716
H	-3.460539	0.732557	1.262360
H	0.680896	0.586577	-2.514151
H	-4.078255	3.316731	-0.277181
H	-4.114200	3.124855	1.472036
H	-2.583033	2.987402	0.616131
H	2.665285	0.656257	2.020506
H	3.087323	0.206464	-2.242138

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	1.882623
Cl2	C13	1.721026
S3	P4	2.068113
S3	C8	1.835636
P4	O7	1.479248
P4	O5	1.624787
P4	O6	1.581417
O5	C11	1.366561
O6	C12	1.447445
C8	H19	1.091291
C8	C9	1.517040
C8	H20	1.088275
C9	H21	1.092260
C9	H22	1.093297
C9	C10	1.518154
C10	H25	1.089932
C10	H24	1.090985
C10	H23	1.091360
C11	C14	1.383936
C11	C13	1.389371
C12	H27	1.092171
C12	H26	1.088556
C12	C15	1.507248
C13	C16	1.384959
C14	H28	1.081551
C14	C17	1.385188
C15	H31	1.088880
C15	H30	1.090389
C15	H29	1.089678
C16	H32	1.081530
C16	C18	1.386784
C17	H33	1.081031
C17	C18	1.386554

Solvation input


CPCM Dielectric	-0.02543737Eh
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	-4428.05629240	Eh
Nuclear Repulsion	2257.22992917	Eh
Electronic Energy	-6685.28622157	Eh
One Electron Energy	-10626.62646042	Eh
Two Electron Energy	3941.34023886	Eh
Potential Energy	-8847.48904323	Eh
Kinetic Energy	4419.43275083	Eh
Virial Ratio	2.00195128
Dispersion correction	-0.017910198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.96598	81.10957	-0.85641
y	-10.52753	10.16890	-0.35863
z	-3.79126	5.13052	1.33926
μ [Debye]			4.14218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0562924	Eh
Final Single Point Energy	-4428.0742026
CPCM Dielectric	-0.02543737	Eh
Nuclear Repulsion	2257.22992917	Eh
Dispersion correction	-0.017910198	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License