Profenofos_CONF137_water

Title:	Profenofos_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395346
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_CONF137_water
Br	4.241932	-1.228813	0.042024
Cl	-0.182961	1.174166	2.268202
S	-2.760945	-0.630035	0.465349
P	-2.364470	0.798636	-0.983413
O	-1.031665	1.606480	-0.495952
O	-3.443476	1.938098	-0.803342
O	-2.281969	0.271566	-2.362404
C	-2.467585	-2.188805	-0.460289
C	-1.009221	-2.594341	-0.541346
C	-0.367883	-2.851930	0.810999
C	0.170733	0.961419	-0.393763
C	-3.693156	2.623588	0.448069
C	0.689637	0.691693	0.866682
C	0.887169	0.603765	-1.524222
C	-5.151325	2.991086	0.504102
C	1.907195	0.044529	1.004030
C	2.105370	-0.043630	-1.403037
C	2.598684	-0.326657	-0.138164
H	-2.929442	-2.107335	-1.441804
H	-3.042500	-2.922801	0.107297
H	-0.972025	-3.507654	-1.141883
H	-0.443465	-1.843630	-1.096617
H	-0.388966	-1.966939	1.447949
H	-0.882683	-3.654256	1.342871
H	0.674945	-3.147797	0.695534
H	-3.427894	1.987917	1.296824
H	-3.055312	3.506644	0.479961
H	0.498421	0.837854	-2.506054
H	-5.435605	3.630007	-0.331925
H	-5.786461	2.105587	0.502288
H	-5.343162	3.540982	1.425256
H	2.291114	-0.166622	1.992750
H	2.648520	-0.320125	-2.296112

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	1.883246
Cl2	C13	1.720019
S3	C8	1.836472
S3	P4	2.072970
P4	O6	1.579574
P4	O5	1.632973
P4	O7	1.478589
O5	C11	1.368323
O6	C12	1.448539
C8	H20	1.091527
C8	H19	1.087806
C8	C9	1.515868
C9	H21	1.093695
C9	H22	1.091775
C9	C10	1.518718
C10	H25	1.090119
C10	H23	1.090577
C10	H24	1.091620
C11	C13	1.389509
C11	C14	1.385328
C12	H27	1.089794
C12	C15	1.504809
C12	H26	1.093081
C13	C16	1.385689
C14	C17	1.384854
C14	H28	1.081627
C15	H30	1.089729
C15	H31	1.089822
C15	H29	1.089943
C16	H32	1.081455
C16	C18	1.385837
C17	H33	1.081224
C17	C18	1.386855

Solvation input


CPCM Dielectric	-0.02493361Eh
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	-4428.05522363	Eh
Nuclear Repulsion	2314.89617472	Eh
Electronic Energy	-6742.95139835	Eh
One Electron Energy	-10741.68248758	Eh
Two Electron Energy	3998.73108923	Eh
Potential Energy	-8847.47888638	Eh
Kinetic Energy	4419.42366275	Eh
Virial Ratio	2.00195310
Dispersion correction	-0.020162587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.95568	60.82007	-0.13561
y	5.38869	-5.64832	-0.25963
z	-2.17800	3.45271	1.27471
μ [Debye]			3.32448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05522363	Eh
Final Single Point Energy	-4428.07538622
CPCM Dielectric	-0.02493361	Eh
Nuclear Repulsion	2314.89617472	Eh
Dispersion correction	-0.020162587	Eh

Report data

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