Profenofos_CONF129_water

Title:	Profenofos_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395349
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_CONF129_water
Br	4.450434	0.491579	1.276507
Cl	0.266023	2.246737	-1.848733
S	-2.663851	-1.525620	0.933849
P	-2.351842	-0.062916	-0.490740
O	-0.943431	-0.349029	-1.245138
O	-1.953957	1.185005	0.400342
O	-3.422418	0.060369	-1.502679
C	-3.523038	-2.800835	-0.062333
C	-2.628571	-3.523529	-1.052188
C	-3.377776	-4.665249	-1.724683
C	0.278007	-0.167513	-0.652241
C	-2.918179	1.928017	1.185046
C	0.965955	1.022323	-0.862428
C	0.851635	-1.167879	0.112883
C	-3.570606	3.014339	0.368575
C	2.215302	1.224119	-0.298877
C	2.099494	-0.979975	0.685747
C	2.765098	0.218300	0.481682
H	-4.382539	-2.341268	-0.548746
H	-3.907128	-3.492839	0.688965
H	-2.270498	-2.825063	-1.811183
H	-1.746733	-3.907399	-0.535187
H	-3.717405	-5.400723	-0.993986
H	-4.254108	-4.302299	-2.263376
H	-2.738609	-5.180436	-2.441650
H	-3.660112	1.246931	1.607675
H	-2.344735	2.345220	2.010371
H	0.326080	-2.102270	0.258115
H	-4.185386	2.607429	-0.433330
H	-4.217866	3.602879	1.018991
H	-2.829041	3.686161	-0.063403
H	2.734652	2.157522	-0.469427
H	2.533104	-1.769741	1.283137

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	1.883291
Cl2	C13	1.721015
S3	P4	2.065504
S3	C8	1.832145
P4	O5	1.623145
P4	O6	1.584186
P4	O7	1.478294
O5	C11	1.369812
O6	C12	1.448293
C8	H20	1.091258
C8	H19	1.089285
C8	C9	1.517291
C9	C10	1.522197
C9	H21	1.091854
C9	H22	1.091918
C10	H23	1.090957
C10	H25	1.089951
C10	H24	1.090816
C11	C14	1.383906
C11	C13	1.390382
C12	C15	1.507442
C12	H26	1.092226
C12	H27	1.088144
C13	C16	1.385344
C14	C17	1.385869
C14	H28	1.081844
C15	H30	1.090122
C15	H29	1.089303
C15	H31	1.089894
C16	C18	1.386802
C16	H32	1.081690
C17	C18	1.385833
C17	H33	1.081029

Solvation input


CPCM Dielectric	-0.02715098Eh
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	-4428.05558297	Eh
Nuclear Repulsion	2243.79769933	Eh
Electronic Energy	-6671.85328230	Eh
One Electron Energy	-10599.93543062	Eh
Two Electron Energy	3928.08214832	Eh
Potential Energy	-8847.47905215	Eh
Kinetic Energy	4419.42346918	Eh
Virial Ratio	2.00195322
Dispersion correction	-0.017032523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.03308	71.93879	-0.09429
y	-22.14396	21.12520	-1.01876
z	-11.44571	13.20828	1.76257
μ [Debye]			5.18016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05558297	Eh
Final Single Point Energy	-4428.0726155
CPCM Dielectric	-0.02715098	Eh
Nuclear Repulsion	2243.79769933	Eh
Dispersion correction	-0.017032523	Eh

Report data

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