Profenofos_CONF700_water

Title:	Profenofos_CONF700_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395177
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_CONF700_water
Br	4.723203	-0.606974	-0.501015
Cl	0.393731	0.681523	2.647777
S	-2.218158	-1.168853	-0.830284
P	-2.236566	0.883243	-0.711921
O	-0.937817	1.303801	0.169623
O	-3.306748	1.377119	0.350077
O	-2.327637	1.464468	-2.069984
C	-1.998168	-1.675948	0.925821
C	-2.756260	-2.965837	1.190813
C	-4.266186	-2.815964	1.122522
C	0.328003	0.839684	-0.042046
C	-4.637409	1.782062	-0.054331
C	1.088389	0.526944	1.080211
C	0.885952	0.703811	-1.303599
C	-5.478502	0.634659	-0.554603
C	2.398958	0.097416	0.952382
C	2.192361	0.264494	-1.446316
C	2.939571	-0.030487	-0.317250
H	-2.358947	-0.884421	1.581261
H	-0.930978	-1.808816	1.093234
H	-2.417556	-3.747485	0.506485
H	-2.463930	-3.293902	2.191353
H	-4.616234	-2.047612	1.813988
H	-4.603381	-2.541709	0.122416
H	-4.759328	-3.750842	1.388938
H	-5.070728	2.214389	0.844874
H	-4.559280	2.572099	-0.802106
H	0.317276	0.957839	-2.188063
H	-6.490604	1.000661	-0.729333
H	-5.111409	0.228089	-1.497101
H	-5.535493	-0.171250	0.176531
H	2.973021	-0.133461	1.839413
H	2.608317	0.167265	-2.439564

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	1.883468
Cl2	C13	1.721542
S3	C8	1.841045
S3	P4	2.055589
P4	O7	1.480017
P4	O5	1.625035
P4	O6	1.586519
O5	C11	1.364738
O6	C12	1.448511
C8	H20	1.088382
C8	C9	1.519453
C8	H19	1.089164
C9	H21	1.092703
C9	C10	1.518882
C9	H22	1.092778
C10	H25	1.090029
C10	H24	1.090472
C10	H23	1.091340
C11	C13	1.391206
C11	C14	1.386104
C12	C15	1.508059
C12	H26	1.087769
C12	H27	1.090610
C13	C16	1.385072
C14	C17	1.385667
C14	H28	1.081757
C15	H31	1.089630
C15	H30	1.090119
C15	H29	1.090339
C16	H32	1.081516
C16	C18	1.385852
C17	C18	1.385686
C17	H33	1.081210

Solvation input


CPCM Dielectric	-0.02532426Eh
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	-4428.05484260	Eh
Nuclear Repulsion	2248.79577073	Eh
Electronic Energy	-6676.85061333	Eh
One Electron Energy	-10609.37500565	Eh
Two Electron Energy	3932.52439232	Eh
Potential Energy	-8847.47087434	Eh
Kinetic Energy	4419.41603175	Eh
Virial Ratio	2.00195474
Dispersion correction	-0.018394598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.71379	81.69030	-1.02349
y	-6.44066	5.30376	-1.13690
z	5.37599	-4.07656	1.29943
μ [Debye]			5.10173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0548426	Eh
Final Single Point Energy	-4428.0732372
CPCM Dielectric	-0.02532426	Eh
Nuclear Repulsion	2248.79577073	Eh
Dispersion correction	-0.018394598	Eh

Report data

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