Profenofos_CONF832_gas

Title:	Profenofos_CONF832_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395573
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_CONF832_gas
Br	4.751352	-0.478716	0.033607
Cl	-0.047277	1.084058	2.239803
S	-2.309426	-0.878749	0.314445
P	-2.123003	0.593763	-1.136509
O	-0.901422	1.477358	-0.515881
O	-3.318024	1.624248	-0.971823
O	-1.956943	0.104705	-2.510650
C	-3.316788	-2.077124	-0.644281
C	-3.780472	-3.194058	0.277747
C	-2.649216	-4.016683	0.876774
C	0.365564	0.987524	-0.418599
C	-3.753593	2.138776	0.294428
C	0.911780	0.786427	0.843441
C	1.130394	0.729765	-1.544585
C	-5.110170	1.576973	0.645750
C	2.219305	0.351377	0.986457
C	2.436520	0.289258	-1.414950
C	2.973082	0.105629	-0.149828
H	-2.707028	-2.458638	-1.461883
H	-4.173830	-1.557927	-1.072193
H	-4.404918	-2.776536	1.071415
H	-4.431930	-3.844062	-0.312210
H	-2.018128	-4.445835	0.097554
H	-2.008093	-3.420240	1.526538
H	-3.043508	-4.838374	1.473918
H	-3.029906	1.916838	1.082519
H	-3.792738	3.222769	0.184935
H	0.701209	0.881096	-2.525392
H	-5.058894	0.500311	0.806805
H	-5.470402	2.035514	1.567008
H	-5.839016	1.780046	-0.138088
H	2.628975	0.205478	1.975957
H	3.025589	0.093664	-2.299580

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	1.880785
Cl2	C13	1.719942
S3	P4	2.075648
S3	C8	1.835766
P4	O5	1.630392
P4	O7	1.467998
P4	O6	1.586536
O5	C11	1.361857
O6	C12	1.434521
C8	C9	1.520750
C8	H19	1.088960
C8	H20	1.089585
C9	H21	1.092779
C9	C10	1.521606
C9	H22	1.093139
C10	H25	1.089598
C10	H24	1.090402
C10	H23	1.090700
C11	C13	1.389797
C11	C14	1.385370
C12	C15	1.509752
C12	H26	1.092734
C12	H27	1.090212
C13	C16	1.385404
C14	H28	1.081242
C14	C17	1.384492
C15	H29	1.089848
C15	H30	1.090295
C15	H31	1.089430
C16	H32	1.080845
C16	C18	1.385538
C17	C18	1.386417
C17	H33	1.080662

Total SCF energy

	Value	Units
Total Energy	-4428.04496153	Eh
Nuclear Repulsion	2242.81583783	Eh
Electronic Energy	-6670.86079936	Eh
One Electron Energy	-10597.17349833	Eh
Two Electron Energy	3926.31269897	Eh
Potential Energy	-8847.50922575	Eh
Kinetic Energy	4419.46426422	Eh
Virial Ratio	2.00194157
Dispersion correction	-0.016610393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.32892	78.44929	-0.87963
y	-9.39507	9.14287	-0.25220
z	-0.46120	1.29514	0.83394
μ [Debye]			3.14692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04496153	Eh
Final Single Point Energy	-4428.06157192
Nuclear Repulsion	2242.81583783	Eh
Dispersion correction	-0.016610393	Eh

Report data

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